SimRNA (c) 2009-2024 Genesilico, ver. 3.33 Replica Exchange Monte Carlo Method is SWITCHED ON 10 replicas were ordered .reading parameteres setting random seed = 1 initiating replica nr: 1 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/A_C_restrained-2da3c91e/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/A_C_restrained-2da3c91e/inputs/seq.fa: 2 curr_seq: _CGCGCAAAAAAAAACGCGC_ curr_seq: _GCGCGCCCCCCCCCGCGCG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CGCGCAAAAAAAAACGCGC chainId: B, chainSeq: GCGCGCCCCCCCCCGCGCG RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 19 nucleotides chain B contains 19 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 200 n_atoms_counter: 200 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((.........(((((_ chain: 2: _))))).........)))))_ nucl1: 18, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 20 nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 21 nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 38 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 38.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 38.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 1000000 trajectory write in every 1000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.900 successfully initiated initiating replica nr: 2 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/A_C_restrained-2da3c91e/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/A_C_restrained-2da3c91e/inputs/seq.fa: 2 curr_seq: _CGCGCAAAAAAAAACGCGC_ curr_seq: _GCGCGCCCCCCCCCGCGCG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CGCGCAAAAAAAAACGCGC chainId: B, chainSeq: GCGCGCCCCCCCCCGCGCG RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 19 nucleotides chain B contains 19 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 200 n_atoms_counter: 200 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((.........(((((_ chain: 2: _))))).........)))))_ nucl1: 18, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 20 nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 21 nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 38 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 38.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 38.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 1000000 trajectory write in every 1000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.950 successfully initiated initiating replica nr: 3 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/A_C_restrained-2da3c91e/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/A_C_restrained-2da3c91e/inputs/seq.fa: 2 curr_seq: _CGCGCAAAAAAAAACGCGC_ curr_seq: _GCGCGCCCCCCCCCGCGCG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CGCGCAAAAAAAAACGCGC chainId: B, chainSeq: GCGCGCCCCCCCCCGCGCG RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 19 nucleotides chain B contains 19 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 200 n_atoms_counter: 200 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((.........(((((_ chain: 2: _))))).........)))))_ nucl1: 18, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 20 nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 21 nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 38 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 38.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 38.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 1000000 trajectory write in every 1000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.000 successfully initiated initiating replica nr: 4 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/A_C_restrained-2da3c91e/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/A_C_restrained-2da3c91e/inputs/seq.fa: 2 curr_seq: _CGCGCAAAAAAAAACGCGC_ curr_seq: _GCGCGCCCCCCCCCGCGCG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CGCGCAAAAAAAAACGCGC chainId: B, chainSeq: GCGCGCCCCCCCCCGCGCG RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 19 nucleotides chain B contains 19 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 200 n_atoms_counter: 200 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((.........(((((_ chain: 2: _))))).........)))))_ nucl1: 18, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 20 nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 21 nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 38 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 38.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 38.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 1000000 trajectory write in every 1000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.050 successfully initiated initiating replica nr: 5 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/A_C_restrained-2da3c91e/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/A_C_restrained-2da3c91e/inputs/seq.fa: 2 curr_seq: _CGCGCAAAAAAAAACGCGC_ curr_seq: _GCGCGCCCCCCCCCGCGCG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CGCGCAAAAAAAAACGCGC chainId: B, chainSeq: GCGCGCCCCCCCCCGCGCG RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 19 nucleotides chain B contains 19 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 200 n_atoms_counter: 200 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((.........(((((_ chain: 2: _))))).........)))))_ nucl1: 18, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 20 nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 21 nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 38 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 38.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 38.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 1000000 trajectory write in every 1000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.100 successfully initiated initiating replica nr: 6 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/A_C_restrained-2da3c91e/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/A_C_restrained-2da3c91e/inputs/seq.fa: 2 curr_seq: _CGCGCAAAAAAAAACGCGC_ curr_seq: _GCGCGCCCCCCCCCGCGCG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CGCGCAAAAAAAAACGCGC chainId: B, chainSeq: GCGCGCCCCCCCCCGCGCG RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 19 nucleotides chain B contains 19 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 200 n_atoms_counter: 200 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((.........(((((_ chain: 2: _))))).........)))))_ nucl1: 18, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 20 nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 21 nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 38 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 38.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 38.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 1000000 trajectory write in every 1000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.150 successfully initiated initiating replica nr: 7 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/A_C_restrained-2da3c91e/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/A_C_restrained-2da3c91e/inputs/seq.fa: 2 curr_seq: _CGCGCAAAAAAAAACGCGC_ curr_seq: _GCGCGCCCCCCCCCGCGCG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CGCGCAAAAAAAAACGCGC chainId: B, chainSeq: GCGCGCCCCCCCCCGCGCG RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 19 nucleotides chain B contains 19 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 200 n_atoms_counter: 200 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((.........(((((_ chain: 2: _))))).........)))))_ nucl1: 18, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 20 nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 21 nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 38 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 38.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 38.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 1000000 trajectory write in every 1000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.200 successfully initiated initiating replica nr: 8 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/A_C_restrained-2da3c91e/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/A_C_restrained-2da3c91e/inputs/seq.fa: 2 curr_seq: _CGCGCAAAAAAAAACGCGC_ curr_seq: _GCGCGCCCCCCCCCGCGCG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CGCGCAAAAAAAAACGCGC chainId: B, chainSeq: GCGCGCCCCCCCCCGCGCG RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 19 nucleotides chain B contains 19 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 200 n_atoms_counter: 200 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((.........(((((_ chain: 2: _))))).........)))))_ nucl1: 18, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 20 nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 21 nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 38 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 38.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 38.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 1000000 trajectory write in every 1000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.250 successfully initiated initiating replica nr: 9 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/A_C_restrained-2da3c91e/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/A_C_restrained-2da3c91e/inputs/seq.fa: 2 curr_seq: _CGCGCAAAAAAAAACGCGC_ curr_seq: _GCGCGCCCCCCCCCGCGCG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CGCGCAAAAAAAAACGCGC chainId: B, chainSeq: GCGCGCCCCCCCCCGCGCG RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 19 nucleotides chain B contains 19 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 200 n_atoms_counter: 200 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((.........(((((_ chain: 2: _))))).........)))))_ nucl1: 18, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 20 nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 21 nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 38 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 38.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 38.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 1000000 trajectory write in every 1000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.300 successfully initiated initiating replica nr: 10 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/A_C_restrained-2da3c91e/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/A_C_restrained-2da3c91e/inputs/seq.fa: 2 curr_seq: _CGCGCAAAAAAAAACGCGC_ curr_seq: _GCGCGCCCCCCCCCGCGCG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CGCGCAAAAAAAAACGCGC chainId: B, chainSeq: GCGCGCCCCCCCCCGCGCG RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 19 nucleotides chain B contains 19 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 200 n_atoms_counter: 200 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((.........(((((_ chain: 2: _))))).........)))))_ nucl1: 18, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 20 nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 21 nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 38 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 38.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 38.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 1000000 trajectory write in every 1000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 10 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: 122.532817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 122.532817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.581816 (E_RNA) where: Base-Base interactions energy: 0.435 where: short stacking energy: 0.435 Base-Backbone interact. energy: -0.000 local terms energy: -148.710481 where: bonds (distance) C4'-P energy: -36.920 bonds (distance) P-C4' energy: -35.786 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -31.915 tors. eta vs tors. theta energy: -16.189 Dist. restrs. and SS energy: 198.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 72.693 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 122.532817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 122.532817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.581816 (E_RNA) where: Base-Base interactions energy: 0.435 where: short stacking energy: 0.435 Base-Backbone interact. energy: -0.000 local terms energy: -148.710481 where: bonds (distance) C4'-P energy: -36.920 bonds (distance) P-C4' energy: -35.786 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -31.915 tors. eta vs tors. theta energy: -16.189 Dist. restrs. and SS energy: 198.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 72.693 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 122.532817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 122.532817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.581816 (E_RNA) where: Base-Base interactions energy: 0.435 where: short stacking energy: 0.435 Base-Backbone interact. energy: -0.000 local terms energy: -148.710481 where: bonds (distance) C4'-P energy: -36.920 bonds (distance) P-C4' energy: -35.786 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -31.915 tors. eta vs tors. theta energy: -16.189 Dist. restrs. and SS energy: 198.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 72.693 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 122.532817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 122.532817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.581816 (E_RNA) where: Base-Base interactions energy: 0.435 where: short stacking energy: 0.435 Base-Backbone interact. energy: -0.000 local terms energy: -148.710481 where: bonds (distance) C4'-P energy: -36.920 bonds (distance) P-C4' energy: -35.786 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -31.915 tors. eta vs tors. theta energy: -16.189 Dist. restrs. and SS energy: 198.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 72.693 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 122.532817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 122.532817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.581816 (E_RNA) where: Base-Base interactions energy: 0.435 where: short stacking energy: 0.435 Base-Backbone interact. energy: -0.000 local terms energy: -148.710481 where: bonds (distance) C4'-P energy: -36.920 bonds (distance) P-C4' energy: -35.786 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -31.915 tors. eta vs tors. theta energy: -16.189 Dist. restrs. and SS energy: 198.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 72.693 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 122.532817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 122.532817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.581816 (E_RNA) where: Base-Base interactions energy: 0.435 where: short stacking energy: 0.435 Base-Backbone interact. energy: -0.000 local terms energy: -148.710481 where: bonds (distance) C4'-P energy: -36.920 bonds (distance) P-C4' energy: -35.786 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -31.915 tors. eta vs tors. theta energy: -16.189 Dist. restrs. and SS energy: 198.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 72.693 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 122.532817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 122.532817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.581816 (E_RNA) where: Base-Base interactions energy: 0.435 where: short stacking energy: 0.435 Base-Backbone interact. energy: -0.000 local terms energy: -148.710481 where: bonds (distance) C4'-P energy: -36.920 bonds (distance) P-C4' energy: -35.786 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -31.915 tors. eta vs tors. theta energy: -16.189 Dist. restrs. and SS energy: 198.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 72.693 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 122.532817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 122.532817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.581816 (E_RNA) where: Base-Base interactions energy: 0.435 where: short stacking energy: 0.435 Base-Backbone interact. energy: -0.000 local terms energy: -148.710481 where: bonds (distance) C4'-P energy: -36.920 bonds (distance) P-C4' energy: -35.786 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -31.915 tors. eta vs tors. theta energy: -16.189 Dist. restrs. and SS energy: 198.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 72.693 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 122.532817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 122.532817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.581816 (E_RNA) where: Base-Base interactions energy: 0.435 where: short stacking energy: 0.435 Base-Backbone interact. energy: -0.000 local terms energy: -148.710481 where: bonds (distance) C4'-P energy: -36.920 bonds (distance) P-C4' energy: -35.786 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -31.915 tors. eta vs tors. theta energy: -16.189 Dist. restrs. and SS energy: 198.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 72.693 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 122.532817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 122.532817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.581816 (E_RNA) where: Base-Base interactions energy: 0.435 where: short stacking energy: 0.435 Base-Backbone interact. energy: -0.000 local terms energy: -148.710481 where: bonds (distance) C4'-P energy: -36.920 bonds (distance) P-C4' energy: -35.786 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -31.915 tors. eta vs tors. theta energy: -16.189 Dist. restrs. and SS energy: 198.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 72.693 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -109.856571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.856571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.724995 (E_RNA) where: Base-Base interactions energy: -71.966 where: short stacking energy: -62.529 Base-Backbone interact. energy: 0.527 local terms energy: -113.438692 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -24.083 flat angles C4'-P-C4' energy: -23.876 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -16.300 Dist. restrs. and SS energy: 68.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.152 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -114.153864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.153864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.527531 (E_RNA) where: Base-Base interactions energy: -84.132 where: short stacking energy: -79.202 Base-Backbone interact. energy: 0.487 local terms energy: -96.882068 where: bonds (distance) C4'-P energy: -22.821 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -16.296 flat angles P-C4'-P energy: -17.068 tors. eta vs tors. theta energy: -15.539 Dist. restrs. and SS energy: 66.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -96.974362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.974362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.361653 (E_RNA) where: Base-Base interactions energy: -75.156 where: short stacking energy: -67.961 Base-Backbone interact. energy: -0.151 local terms energy: -110.055903 where: bonds (distance) C4'-P energy: -29.263 bonds (distance) P-C4' energy: -22.621 flat angles C4'-P-C4' energy: -28.769 flat angles P-C4'-P energy: -14.163 tors. eta vs tors. theta energy: -15.241 Dist. restrs. and SS energy: 88.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -84.087723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.087723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.569228 (E_RNA) where: Base-Base interactions energy: -71.493 where: short stacking energy: -56.009 Base-Backbone interact. energy: -0.103 local terms energy: -85.772195 where: bonds (distance) C4'-P energy: -26.882 bonds (distance) P-C4' energy: -27.534 flat angles C4'-P-C4' energy: -14.471 flat angles P-C4'-P energy: -16.808 tors. eta vs tors. theta energy: -0.078 Dist. restrs. and SS energy: 70.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.799 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -95.016642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.016642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.183780 (E_RNA) where: Base-Base interactions energy: -73.875 where: short stacking energy: -71.305 Base-Backbone interact. energy: -0.064 local terms energy: -107.501695 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -24.742 flat angles C4'-P-C4' energy: -26.362 flat angles P-C4'-P energy: -11.385 tors. eta vs tors. theta energy: -19.912 Dist. restrs. and SS energy: 84.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.258 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -45.038395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.038395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.564190 (E_RNA) where: Base-Base interactions energy: -48.483 where: short stacking energy: -45.110 Base-Backbone interact. energy: -0.162 local terms energy: -90.175790 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -19.617 flat angles P-C4'-P energy: -7.052 tors. eta vs tors. theta energy: -9.714 Dist. restrs. and SS energy: 93.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -92.869948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.869948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.187370 (E_RNA) where: Base-Base interactions energy: -64.092 where: short stacking energy: -48.610 Base-Backbone interact. energy: 1.590 local terms energy: -77.685237 where: bonds (distance) C4'-P energy: -16.795 bonds (distance) P-C4' energy: -31.585 flat angles C4'-P-C4' energy: -17.048 flat angles P-C4'-P energy: -4.930 tors. eta vs tors. theta energy: -7.327 Dist. restrs. and SS energy: 47.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -130.453294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.453294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.704776 (E_RNA) where: Base-Base interactions energy: -70.806 where: short stacking energy: -61.419 Base-Backbone interact. energy: -0.759 local terms energy: -91.025818 where: bonds (distance) C4'-P energy: -23.724 bonds (distance) P-C4' energy: -22.814 flat angles C4'-P-C4' energy: -17.021 flat angles P-C4'-P energy: -15.521 tors. eta vs tors. theta energy: -11.947 Dist. restrs. and SS energy: 31.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.886 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -38.277004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -38.277004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.796485 (E_RNA) where: Base-Base interactions energy: -43.552 where: short stacking energy: -43.552 Base-Backbone interact. energy: -0.047 local terms energy: -85.197183 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -15.205 flat angles P-C4'-P energy: -10.579 tors. eta vs tors. theta energy: -5.818 Dist. restrs. and SS energy: 90.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -72.850693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.850693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.353303 (E_RNA) where: Base-Base interactions energy: -42.786 where: short stacking energy: -39.295 Base-Backbone interact. energy: 0.207 local terms energy: -86.904001 where: bonds (distance) C4'-P energy: -19.112 bonds (distance) P-C4' energy: -29.014 flat angles C4'-P-C4' energy: -19.718 flat angles P-C4'-P energy: -13.144 tors. eta vs tors. theta energy: -5.916 Dist. restrs. and SS energy: 51.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.130 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -172.982969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.982969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.302678 (E_RNA) where: Base-Base interactions energy: -93.952 where: short stacking energy: -60.773 Base-Backbone interact. energy: -0.120 local terms energy: -106.382697 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -21.237 flat angles P-C4'-P energy: -12.021 tors. eta vs tors. theta energy: -19.108 Dist. restrs. and SS energy: 26.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.152 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -127.630196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.630196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.236590 (E_RNA) where: Base-Base interactions energy: -78.158 where: short stacking energy: -69.823 Base-Backbone interact. energy: -0.244 local terms energy: -107.834712 where: bonds (distance) C4'-P energy: -30.161 bonds (distance) P-C4' energy: -18.818 flat angles C4'-P-C4' energy: -29.643 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -9.679 Dist. restrs. and SS energy: 58.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -112.996343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.996343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.669017 (E_RNA) where: Base-Base interactions energy: -79.077 where: short stacking energy: -71.128 Base-Backbone interact. energy: -0.334 local terms energy: -85.469682 where: bonds (distance) C4'-P energy: -17.504 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -16.265 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -7.629 Dist. restrs. and SS energy: 51.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -143.483258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.483258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.301443 (E_RNA) where: Base-Base interactions energy: -82.637 where: short stacking energy: -57.374 Base-Backbone interact. energy: -0.164 local terms energy: -81.291314 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -20.823 flat angles C4'-P-C4' energy: -19.592 flat angles P-C4'-P energy: 1.036 tors. eta vs tors. theta energy: -15.139 Dist. restrs. and SS energy: 18.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.791 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -171.585142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.585142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.801364 (E_RNA) where: Base-Base interactions energy: -106.867 where: short stacking energy: -70.049 Base-Backbone interact. energy: -1.047 local terms energy: -74.887383 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -22.097 flat angles C4'-P-C4' energy: -18.288 flat angles P-C4'-P energy: -7.255 tors. eta vs tors. theta energy: -6.651 Dist. restrs. and SS energy: 11.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -131.117178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.117178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.864868 (E_RNA) where: Base-Base interactions energy: -83.551 where: short stacking energy: -39.361 Base-Backbone interact. energy: -0.425 local terms energy: -72.889367 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -12.454 flat angles P-C4'-P energy: -6.607 tors. eta vs tors. theta energy: -5.990 Dist. restrs. and SS energy: 25.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -107.243888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.243888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.453668 (E_RNA) where: Base-Base interactions energy: -54.938 where: short stacking energy: -36.564 Base-Backbone interact. energy: -0.175 local terms energy: -78.407919 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -24.292 flat angles C4'-P-C4' energy: -14.039 flat angles P-C4'-P energy: -17.675 tors. eta vs tors. theta energy: -4.801 Dist. restrs. and SS energy: 26.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -121.466861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.466861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.552436 (E_RNA) where: Base-Base interactions energy: -66.356 where: short stacking energy: -52.790 Base-Backbone interact. energy: -0.177 local terms energy: -68.082206 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -21.847 flat angles C4'-P-C4' energy: -15.478 flat angles P-C4'-P energy: -8.060 tors. eta vs tors. theta energy: -0.573 Dist. restrs. and SS energy: 11.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.063 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -91.326465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.326465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.381790 (E_RNA) where: Base-Base interactions energy: -58.886 where: short stacking energy: -34.292 Base-Backbone interact. energy: 0.225 local terms energy: -85.792764 where: bonds (distance) C4'-P energy: -20.443 bonds (distance) P-C4' energy: -25.807 flat angles C4'-P-C4' energy: -26.988 flat angles P-C4'-P energy: -9.550 tors. eta vs tors. theta energy: -3.005 Dist. restrs. and SS energy: 53.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -141.788554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.788554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.759574 (E_RNA) where: Base-Base interactions energy: -80.051 where: short stacking energy: -45.620 Base-Backbone interact. energy: -0.549 local terms energy: -80.681488 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -25.379 flat angles C4'-P-C4' energy: -22.597 flat angles P-C4'-P energy: -4.853 tors. eta vs tors. theta energy: -5.887 Dist. restrs. and SS energy: 16.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.521 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -232.798765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.798765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.721648 (E_RNA) where: Base-Base interactions energy: -135.358 where: short stacking energy: -85.956 Base-Backbone interact. energy: 0.215 local terms energy: -117.578701 where: bonds (distance) C4'-P energy: -22.965 bonds (distance) P-C4' energy: -24.714 flat angles C4'-P-C4' energy: -27.335 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -21.268 Dist. restrs. and SS energy: 19.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -173.933247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.933247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.711954 (E_RNA) where: Base-Base interactions energy: -95.373 where: short stacking energy: -71.134 Base-Backbone interact. energy: -0.081 local terms energy: -112.257955 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -22.874 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -17.885 Dist. restrs. and SS energy: 33.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -190.377542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.377542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.660708 (E_RNA) where: Base-Base interactions energy: -112.161 where: short stacking energy: -61.334 Base-Backbone interact. energy: -0.573 local terms energy: -90.453925 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -26.041 flat angles C4'-P-C4' energy: -9.521 flat angles P-C4'-P energy: -14.713 tors. eta vs tors. theta energy: -19.383 Dist. restrs. and SS energy: 10.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.527 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -151.473371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.473371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.733800 (E_RNA) where: Base-Base interactions energy: -89.207 where: short stacking energy: -52.231 Base-Backbone interact. energy: -0.290 local terms energy: -79.525493 where: bonds (distance) C4'-P energy: -23.338 bonds (distance) P-C4' energy: -21.177 flat angles C4'-P-C4' energy: -19.028 flat angles P-C4'-P energy: -9.307 tors. eta vs tors. theta energy: -6.676 Dist. restrs. and SS energy: 16.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.289 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -167.569360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.569360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.459291 (E_RNA) where: Base-Base interactions energy: -87.181 where: short stacking energy: -59.615 Base-Backbone interact. energy: -0.069 local terms energy: -95.332827 where: bonds (distance) C4'-P energy: -28.513 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -13.734 flat angles P-C4'-P energy: -17.332 tors. eta vs tors. theta energy: -8.133 Dist. restrs. and SS energy: 14.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -202.851244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.851244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.225177 (E_RNA) where: Base-Base interactions energy: -134.216 where: short stacking energy: -56.868 Base-Backbone interact. energy: -0.165 local terms energy: -75.982791 where: bonds (distance) C4'-P energy: -15.391 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -17.282 flat angles P-C4'-P energy: -14.534 tors. eta vs tors. theta energy: -4.204 Dist. restrs. and SS energy: 6.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.138 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -131.916864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.916864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.501252 (E_RNA) where: Base-Base interactions energy: -77.589 where: short stacking energy: -52.475 Base-Backbone interact. energy: -0.353 local terms energy: -79.560145 where: bonds (distance) C4'-P energy: -19.408 bonds (distance) P-C4' energy: -18.892 flat angles C4'-P-C4' energy: -20.316 flat angles P-C4'-P energy: -14.288 tors. eta vs tors. theta energy: -6.656 Dist. restrs. and SS energy: 25.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -144.652877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.652877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.201655 (E_RNA) where: Base-Base interactions energy: -76.265 where: short stacking energy: -39.278 Base-Backbone interact. energy: -0.285 local terms energy: -82.254620 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -23.920 flat angles P-C4'-P energy: 0.948 tors. eta vs tors. theta energy: -5.478 Dist. restrs. and SS energy: 13.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.603 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -157.549908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.549908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.906198 (E_RNA) where: Base-Base interactions energy: -97.835 where: short stacking energy: -50.386 Base-Backbone interact. energy: 0.422 local terms energy: -76.205054 where: bonds (distance) C4'-P energy: -19.936 bonds (distance) P-C4' energy: -19.148 flat angles C4'-P-C4' energy: -21.404 flat angles P-C4'-P energy: -10.728 tors. eta vs tors. theta energy: -4.989 Dist. restrs. and SS energy: 14.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.712 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -92.593220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.593220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.663516 (E_RNA) where: Base-Base interactions energy: -37.286 where: short stacking energy: -22.326 Base-Backbone interact. energy: 0.582 local terms energy: -72.212222 where: bonds (distance) C4'-P energy: -13.223 bonds (distance) P-C4' energy: -22.719 flat angles C4'-P-C4' energy: -23.169 flat angles P-C4'-P energy: -14.311 tors. eta vs tors. theta energy: 1.210 Dist. restrs. and SS energy: 16.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -242.268481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.268481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.964080 (E_RNA) where: Base-Base interactions energy: -142.847 where: short stacking energy: -82.501 Base-Backbone interact. energy: 0.041 local terms energy: -110.157965 where: bonds (distance) C4'-P energy: -19.481 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -24.374 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -18.950 Dist. restrs. and SS energy: 10.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -200.168343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.168343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.911346 (E_RNA) where: Base-Base interactions energy: -107.149 where: short stacking energy: -56.443 Base-Backbone interact. energy: -0.553 local terms energy: -108.328180 where: bonds (distance) C4'-P energy: -21.525 bonds (distance) P-C4' energy: -31.330 flat angles C4'-P-C4' energy: -26.996 flat angles P-C4'-P energy: -12.898 tors. eta vs tors. theta energy: -15.578 Dist. restrs. and SS energy: 15.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -175.163375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.163375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.599939 (E_RNA) where: Base-Base interactions energy: -100.186 where: short stacking energy: -62.888 Base-Backbone interact. energy: -0.697 local terms energy: -98.777473 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -17.312 flat angles P-C4'-P energy: -18.367 tors. eta vs tors. theta energy: -9.533 Dist. restrs. and SS energy: 23.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.060 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -163.470283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.470283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.508583 (E_RNA) where: Base-Base interactions energy: -87.847 where: short stacking energy: -60.223 Base-Backbone interact. energy: -0.257 local terms energy: -85.549289 where: bonds (distance) C4'-P energy: -25.380 bonds (distance) P-C4' energy: -20.344 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -11.117 tors. eta vs tors. theta energy: -10.353 Dist. restrs. and SS energy: 9.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.144 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -148.562076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.562076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.254971 (E_RNA) where: Base-Base interactions energy: -86.900 where: short stacking energy: -47.490 Base-Backbone interact. energy: -0.751 local terms energy: -81.408038 where: bonds (distance) C4'-P energy: -15.235 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -15.902 flat angles P-C4'-P energy: -14.259 tors. eta vs tors. theta energy: -8.388 Dist. restrs. and SS energy: 18.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.804 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -226.032035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.032035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.606584 (E_RNA) where: Base-Base interactions energy: -153.942 where: short stacking energy: -70.492 Base-Backbone interact. energy: -0.413 local terms energy: -78.238534 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -21.391 flat angles C4'-P-C4' energy: -14.182 flat angles P-C4'-P energy: -5.630 tors. eta vs tors. theta energy: -10.047 Dist. restrs. and SS energy: 5.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.987 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -135.885939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.885939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.585577 (E_RNA) where: Base-Base interactions energy: -80.410 where: short stacking energy: -47.171 Base-Backbone interact. energy: 0.002 local terms energy: -76.957711 where: bonds (distance) C4'-P energy: -21.952 bonds (distance) P-C4' energy: -19.065 flat angles C4'-P-C4' energy: -20.182 flat angles P-C4'-P energy: -15.215 tors. eta vs tors. theta energy: -0.544 Dist. restrs. and SS energy: 19.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.780 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -231.864391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.864391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.027496 (E_RNA) where: Base-Base interactions energy: -149.921 where: short stacking energy: -70.793 Base-Backbone interact. energy: -0.299 local terms energy: -87.832641 where: bonds (distance) C4'-P energy: -21.111 bonds (distance) P-C4' energy: -21.531 flat angles C4'-P-C4' energy: -21.636 flat angles P-C4'-P energy: -6.183 tors. eta vs tors. theta energy: -17.371 Dist. restrs. and SS energy: 6.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -141.053582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.053582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.589341 (E_RNA) where: Base-Base interactions energy: -87.514 where: short stacking energy: -48.246 Base-Backbone interact. energy: 1.307 local terms energy: -70.969333 where: bonds (distance) C4'-P energy: -15.239 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -15.565 flat angles P-C4'-P energy: -6.169 tors. eta vs tors. theta energy: -7.299 Dist. restrs. and SS energy: 14.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.587 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -106.260716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.260716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.921933 (E_RNA) where: Base-Base interactions energy: -63.151 where: short stacking energy: -37.276 Base-Backbone interact. energy: 1.338 local terms energy: -57.531925 where: bonds (distance) C4'-P energy: -19.583 bonds (distance) P-C4' energy: -16.339 flat angles C4'-P-C4' energy: -10.052 flat angles P-C4'-P energy: -12.646 tors. eta vs tors. theta energy: 1.088 Dist. restrs. and SS energy: 12.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -248.544637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.544637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.232982 (E_RNA) where: Base-Base interactions energy: -148.509 where: short stacking energy: -79.023 Base-Backbone interact. energy: -0.133 local terms energy: -109.769986 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -24.495 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: -16.531 Dist. restrs. and SS energy: 9.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -207.808660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.808660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.657604 (E_RNA) where: Base-Base interactions energy: -121.535 where: short stacking energy: -61.706 Base-Backbone interact. energy: -0.326 local terms energy: -95.921983 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -25.684 flat angles P-C4'-P energy: -13.976 tors. eta vs tors. theta energy: -6.859 Dist. restrs. and SS energy: 9.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -186.662784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.662784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.067971 (E_RNA) where: Base-Base interactions energy: -101.470 where: short stacking energy: -65.549 Base-Backbone interact. energy: -0.123 local terms energy: -98.042892 where: bonds (distance) C4'-P energy: -24.460 bonds (distance) P-C4' energy: -23.029 flat angles C4'-P-C4' energy: -18.924 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -14.068 Dist. restrs. and SS energy: 10.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.568 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -173.431607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.431607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.690393 (E_RNA) where: Base-Base interactions energy: -99.940 where: short stacking energy: -51.140 Base-Backbone interact. energy: 1.556 local terms energy: -92.731338 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -16.835 flat angles P-C4'-P energy: -11.542 tors. eta vs tors. theta energy: -11.827 Dist. restrs. and SS energy: 15.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.425 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -240.866384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.866384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.082109 (E_RNA) where: Base-Base interactions energy: -151.018 where: short stacking energy: -74.339 Base-Backbone interact. energy: -0.041 local terms energy: -96.022791 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -14.984 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -14.405 tors. eta vs tors. theta energy: -13.257 Dist. restrs. and SS energy: 6.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -184.382027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.382027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.989951 (E_RNA) where: Base-Base interactions energy: -108.109 where: short stacking energy: -70.554 Base-Backbone interact. energy: -0.646 local terms energy: -86.234700 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -22.846 flat angles C4'-P-C4' energy: -20.471 flat angles P-C4'-P energy: -7.122 tors. eta vs tors. theta energy: -11.867 Dist. restrs. and SS energy: 10.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -233.283961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.283961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.361413 (E_RNA) where: Base-Base interactions energy: -149.850 where: short stacking energy: -72.373 Base-Backbone interact. energy: -0.039 local terms energy: -92.075459 where: bonds (distance) C4'-P energy: -16.815 bonds (distance) P-C4' energy: -23.273 flat angles C4'-P-C4' energy: -21.749 flat angles P-C4'-P energy: -15.424 tors. eta vs tors. theta energy: -14.815 Dist. restrs. and SS energy: 7.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.603 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -134.903712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.903712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.710587 (E_RNA) where: Base-Base interactions energy: -77.932 where: short stacking energy: -46.466 Base-Backbone interact. energy: -0.193 local terms energy: -76.706285 where: bonds (distance) C4'-P energy: -17.468 bonds (distance) P-C4' energy: -21.956 flat angles C4'-P-C4' energy: -17.411 flat angles P-C4'-P energy: -12.415 tors. eta vs tors. theta energy: -7.456 Dist. restrs. and SS energy: 18.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.121 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -159.187743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.187743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.635162 (E_RNA) where: Base-Base interactions energy: -89.949 where: short stacking energy: -38.460 Base-Backbone interact. energy: -0.442 local terms energy: -79.090078 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -14.317 flat angles P-C4'-P energy: -13.926 tors. eta vs tors. theta energy: -3.893 Dist. restrs. and SS energy: 9.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.845 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -166.227825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.227825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.767873 (E_RNA) where: Base-Base interactions energy: -106.283 where: short stacking energy: -44.207 Base-Backbone interact. energy: 2.839 local terms energy: -73.323888 where: bonds (distance) C4'-P energy: -17.126 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -20.373 flat angles P-C4'-P energy: -7.266 tors. eta vs tors. theta energy: -3.479 Dist. restrs. and SS energy: 10.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -244.895857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.895857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.771876 (E_RNA) where: Base-Base interactions energy: -142.932 where: short stacking energy: -76.382 Base-Backbone interact. energy: -0.280 local terms energy: -107.559357 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -24.842 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -14.482 Dist. restrs. and SS energy: 5.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -222.876400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.876400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.370413 (E_RNA) where: Base-Base interactions energy: -136.431 where: short stacking energy: -70.509 Base-Backbone interact. energy: -0.737 local terms energy: -97.520665 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -23.417 flat angles C4'-P-C4' energy: -25.340 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -9.920 Dist. restrs. and SS energy: 10.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.318 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -217.523921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.523921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.016128 (E_RNA) where: Base-Base interactions energy: -117.392 where: short stacking energy: -70.215 Base-Backbone interact. energy: -0.325 local terms energy: -107.726408 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -27.381 flat angles P-C4'-P energy: -13.639 tors. eta vs tors. theta energy: -18.151 Dist. restrs. and SS energy: 6.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.427 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -264.519502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.519502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.584849 (E_RNA) where: Base-Base interactions energy: -177.205 where: short stacking energy: -81.859 Base-Backbone interact. energy: -0.074 local terms energy: -90.962378 where: bonds (distance) C4'-P energy: -19.025 bonds (distance) P-C4' energy: -19.342 flat angles C4'-P-C4' energy: -14.361 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -15.522 Dist. restrs. and SS energy: 3.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -189.812460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.812460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.638150 (E_RNA) where: Base-Base interactions energy: -113.455 where: short stacking energy: -73.427 Base-Backbone interact. energy: -1.772 local terms energy: -93.856249 where: bonds (distance) C4'-P energy: -18.237 bonds (distance) P-C4' energy: -23.408 flat angles C4'-P-C4' energy: -18.706 flat angles P-C4'-P energy: -15.124 tors. eta vs tors. theta energy: -18.381 Dist. restrs. and SS energy: 14.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.444 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -219.347505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.347505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.810261 (E_RNA) where: Base-Base interactions energy: -138.296 where: short stacking energy: -68.033 Base-Backbone interact. energy: -0.973 local terms energy: -91.636975 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -17.970 flat angles P-C4'-P energy: -10.009 tors. eta vs tors. theta energy: -11.378 Dist. restrs. and SS energy: 9.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.096 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -186.108370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.108370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.936766 (E_RNA) where: Base-Base interactions energy: -109.393 where: short stacking energy: -65.695 Base-Backbone interact. energy: -0.110 local terms energy: -85.769244 where: bonds (distance) C4'-P energy: -21.645 bonds (distance) P-C4' energy: -16.723 flat angles C4'-P-C4' energy: -20.229 flat angles P-C4'-P energy: -12.573 tors. eta vs tors. theta energy: -14.599 Dist. restrs. and SS energy: 8.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -178.545688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.545688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.205009 (E_RNA) where: Base-Base interactions energy: -100.014 where: short stacking energy: -52.167 Base-Backbone interact. energy: 0.630 local terms energy: -91.821366 where: bonds (distance) C4'-P energy: -20.846 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -14.126 flat angles P-C4'-P energy: -11.105 tors. eta vs tors. theta energy: -18.007 Dist. restrs. and SS energy: 12.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -113.762327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.762327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.178343 (E_RNA) where: Base-Base interactions energy: -51.756 where: short stacking energy: -38.790 Base-Backbone interact. energy: -0.186 local terms energy: -73.235701 where: bonds (distance) C4'-P energy: -19.164 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -18.560 flat angles P-C4'-P energy: -9.505 tors. eta vs tors. theta energy: 0.178 Dist. restrs. and SS energy: 11.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -174.576662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.576662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.774497 (E_RNA) where: Base-Base interactions energy: -119.209 where: short stacking energy: -56.719 Base-Backbone interact. energy: 1.509 local terms energy: -72.074341 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -12.166 flat angles C4'-P-C4' energy: -20.776 flat angles P-C4'-P energy: -13.589 tors. eta vs tors. theta energy: -4.053 Dist. restrs. and SS energy: 15.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -258.146774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.146774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.204713 (E_RNA) where: Base-Base interactions energy: -154.506 where: short stacking energy: -87.198 Base-Backbone interact. energy: -0.219 local terms energy: -108.480064 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -25.628 flat angles C4'-P-C4' energy: -26.278 flat angles P-C4'-P energy: -17.147 tors. eta vs tors. theta energy: -12.350 Dist. restrs. and SS energy: 5.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -211.671672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.671672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.156451 (E_RNA) where: Base-Base interactions energy: -127.280 where: short stacking energy: -80.865 Base-Backbone interact. energy: -0.077 local terms energy: -96.798875 where: bonds (distance) C4'-P energy: -23.040 bonds (distance) P-C4' energy: -20.979 flat angles C4'-P-C4' energy: -26.778 flat angles P-C4'-P energy: -12.686 tors. eta vs tors. theta energy: -13.316 Dist. restrs. and SS energy: 12.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -286.285576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.285576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.514371 (E_RNA) where: Base-Base interactions energy: -168.974 where: short stacking energy: -84.483 Base-Backbone interact. energy: -0.399 local terms energy: -118.141050 where: bonds (distance) C4'-P energy: -28.943 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -26.683 flat angles P-C4'-P energy: -18.266 tors. eta vs tors. theta energy: -19.520 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -176.961494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.961494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.916742 (E_RNA) where: Base-Base interactions energy: -87.177 where: short stacking energy: -54.693 Base-Backbone interact. energy: 0.231 local terms energy: -103.388217 where: bonds (distance) C4'-P energy: -23.003 bonds (distance) P-C4' energy: -28.967 flat angles C4'-P-C4' energy: -24.719 flat angles P-C4'-P energy: -11.253 tors. eta vs tors. theta energy: -15.447 Dist. restrs. and SS energy: 12.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -257.351690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.351690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.858997 (E_RNA) where: Base-Base interactions energy: -179.788 where: short stacking energy: -88.331 Base-Backbone interact. energy: -0.574 local terms energy: -87.895272 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -22.408 flat angles P-C4'-P energy: -7.138 tors. eta vs tors. theta energy: -14.542 Dist. restrs. and SS energy: 8.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.398 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -201.831656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.831656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.417129 (E_RNA) where: Base-Base interactions energy: -125.821 where: short stacking energy: -77.726 Base-Backbone interact. energy: -0.563 local terms energy: -98.280950 where: bonds (distance) C4'-P energy: -19.667 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -27.985 flat angles P-C4'-P energy: -16.872 tors. eta vs tors. theta energy: -10.173 Dist. restrs. and SS energy: 17.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.248 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -205.872147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.872147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.824640 (E_RNA) where: Base-Base interactions energy: -116.190 where: short stacking energy: -46.636 Base-Backbone interact. energy: 0.704 local terms energy: -97.339442 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -21.880 flat angles P-C4'-P energy: -18.201 tors. eta vs tors. theta energy: -10.641 Dist. restrs. and SS energy: 6.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -145.650480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.650480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.485224 (E_RNA) where: Base-Base interactions energy: -84.035 where: short stacking energy: -44.786 Base-Backbone interact. energy: 1.053 local terms energy: -80.513319 where: bonds (distance) C4'-P energy: -23.322 bonds (distance) P-C4' energy: -22.488 flat angles C4'-P-C4' energy: -22.283 flat angles P-C4'-P energy: -9.598 tors. eta vs tors. theta energy: -2.823 Dist. restrs. and SS energy: 16.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.010 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -214.264052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.264052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.524057 (E_RNA) where: Base-Base interactions energy: -150.021 where: short stacking energy: -57.133 Base-Backbone interact. energy: -0.832 local terms energy: -69.000078 where: bonds (distance) C4'-P energy: -17.533 bonds (distance) P-C4' energy: -16.757 flat angles C4'-P-C4' energy: -21.237 flat angles P-C4'-P energy: -15.053 tors. eta vs tors. theta energy: 1.581 Dist. restrs. and SS energy: 5.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -120.023710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.023710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.200122 (E_RNA) where: Base-Base interactions energy: -57.077 where: short stacking energy: -36.781 Base-Backbone interact. energy: -0.126 local terms energy: -76.996520 where: bonds (distance) C4'-P energy: -19.158 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -21.438 flat angles P-C4'-P energy: -7.714 tors. eta vs tors. theta energy: -4.580 Dist. restrs. and SS energy: 14.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -255.448075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.448075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.436945 (E_RNA) where: Base-Base interactions energy: -156.115 where: short stacking energy: -82.180 Base-Backbone interact. energy: -0.216 local terms energy: -103.148501 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -21.876 flat angles P-C4'-P energy: -16.490 tors. eta vs tors. theta energy: -13.484 Dist. restrs. and SS energy: 3.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -313.206324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.206324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.890476 (E_RNA) where: Base-Base interactions energy: -207.882 where: short stacking energy: -86.086 Base-Backbone interact. energy: -0.002 local terms energy: -106.006318 where: bonds (distance) C4'-P energy: -28.042 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -24.954 flat angles P-C4'-P energy: -15.667 tors. eta vs tors. theta energy: -12.908 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -211.975184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.975184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.487419 (E_RNA) where: Base-Base interactions energy: -124.339 where: short stacking energy: -71.975 Base-Backbone interact. energy: -0.302 local terms energy: -100.115706 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -22.425 flat angles C4'-P-C4' energy: -24.442 flat angles P-C4'-P energy: -11.409 tors. eta vs tors. theta energy: -12.388 Dist. restrs. and SS energy: 12.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -281.018211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.018211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.025926 (E_RNA) where: Base-Base interactions energy: -195.145 where: short stacking energy: -95.886 Base-Backbone interact. energy: -0.031 local terms energy: -93.587812 where: bonds (distance) C4'-P energy: -21.355 bonds (distance) P-C4' energy: -23.221 flat angles C4'-P-C4' energy: -21.649 flat angles P-C4'-P energy: -10.290 tors. eta vs tors. theta energy: -17.073 Dist. restrs. and SS energy: 7.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.738 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -184.805229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.805229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.468160 (E_RNA) where: Base-Base interactions energy: -99.136 where: short stacking energy: -56.741 Base-Backbone interact. energy: -0.084 local terms energy: -95.247951 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -20.166 flat angles P-C4'-P energy: -13.754 tors. eta vs tors. theta energy: -9.860 Dist. restrs. and SS energy: 9.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -233.806113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.806113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.692665 (E_RNA) where: Base-Base interactions energy: -149.637 where: short stacking energy: -55.714 Base-Backbone interact. energy: -0.208 local terms energy: -88.022949 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -22.262 flat angles C4'-P-C4' energy: -20.227 flat angles P-C4'-P energy: -10.530 tors. eta vs tors. theta energy: -11.600 Dist. restrs. and SS energy: 2.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.175 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -189.275973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.275973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.014070 (E_RNA) where: Base-Base interactions energy: -116.213 where: short stacking energy: -53.968 Base-Backbone interact. energy: -0.103 local terms energy: -80.698284 where: bonds (distance) C4'-P energy: -23.661 bonds (distance) P-C4' energy: -22.449 flat angles C4'-P-C4' energy: -16.018 flat angles P-C4'-P energy: -16.213 tors. eta vs tors. theta energy: -2.358 Dist. restrs. and SS energy: 7.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -249.268220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.268220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.167943 (E_RNA) where: Base-Base interactions energy: -167.554 where: short stacking energy: -61.881 Base-Backbone interact. energy: -0.374 local terms energy: -82.239544 where: bonds (distance) C4'-P energy: -20.987 bonds (distance) P-C4' energy: -25.436 flat angles C4'-P-C4' energy: -15.638 flat angles P-C4'-P energy: -12.446 tors. eta vs tors. theta energy: -7.732 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -149.702207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.702207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.868656 (E_RNA) where: Base-Base interactions energy: -96.007 where: short stacking energy: -54.007 Base-Backbone interact. energy: 0.765 local terms energy: -73.627566 where: bonds (distance) C4'-P energy: -9.362 bonds (distance) P-C4' energy: -24.186 flat angles C4'-P-C4' energy: -22.470 flat angles P-C4'-P energy: -13.028 tors. eta vs tors. theta energy: -4.582 Dist. restrs. and SS energy: 19.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -127.843267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.843267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.126721 (E_RNA) where: Base-Base interactions energy: -64.096 where: short stacking energy: -33.299 Base-Backbone interact. energy: -0.117 local terms energy: -77.913836 where: bonds (distance) C4'-P energy: -17.773 bonds (distance) P-C4' energy: -17.640 flat angles C4'-P-C4' energy: -17.428 flat angles P-C4'-P energy: -18.019 tors. eta vs tors. theta energy: -7.053 Dist. restrs. and SS energy: 14.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -337.710299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.710299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.126056 (E_RNA) where: Base-Base interactions energy: -208.836 where: short stacking energy: -93.888 Base-Backbone interact. energy: -0.420 local terms energy: -129.046769 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -29.210 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -21.186 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -278.359379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.359379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.418473 (E_RNA) where: Base-Base interactions energy: -166.262 where: short stacking energy: -86.664 Base-Backbone interact. energy: -0.040 local terms energy: -115.116188 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -25.855 flat angles P-C4'-P energy: -13.784 tors. eta vs tors. theta energy: -22.828 Dist. restrs. and SS energy: 3.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -294.259914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.259914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.947877 (E_RNA) where: Base-Base interactions energy: -195.475 where: short stacking energy: -86.611 Base-Backbone interact. energy: -0.255 local terms energy: -108.476154 where: bonds (distance) C4'-P energy: -25.434 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -24.758 flat angles P-C4'-P energy: -18.528 tors. eta vs tors. theta energy: -11.607 Dist. restrs. and SS energy: 7.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.259 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -214.430397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.430397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.996084 (E_RNA) where: Base-Base interactions energy: -118.420 where: short stacking energy: -64.376 Base-Backbone interact. energy: -0.449 local terms energy: -104.193799 where: bonds (distance) C4'-P energy: -18.639 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -25.931 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -18.603 Dist. restrs. and SS energy: 8.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -299.329520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.329520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.597912 (E_RNA) where: Base-Base interactions energy: -198.730 where: short stacking energy: -87.852 Base-Backbone interact. energy: 1.526 local terms energy: -105.977328 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -22.099 flat angles C4'-P-C4' energy: -23.464 flat angles P-C4'-P energy: -13.559 tors. eta vs tors. theta energy: -26.059 Dist. restrs. and SS energy: 2.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.584 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -194.024412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.024412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.520168 (E_RNA) where: Base-Base interactions energy: -95.907 where: short stacking energy: -58.172 Base-Backbone interact. energy: 0.331 local terms energy: -104.944213 where: bonds (distance) C4'-P energy: -25.521 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -22.693 flat angles P-C4'-P energy: -19.404 tors. eta vs tors. theta energy: -11.212 Dist. restrs. and SS energy: 6.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -272.597199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.597199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.030710 (E_RNA) where: Base-Base interactions energy: -186.355 where: short stacking energy: -69.132 Base-Backbone interact. energy: -0.240 local terms energy: -86.436196 where: bonds (distance) C4'-P energy: -21.725 bonds (distance) P-C4' energy: -21.554 flat angles C4'-P-C4' energy: -20.857 flat angles P-C4'-P energy: -14.333 tors. eta vs tors. theta energy: -7.967 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -187.693493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.693493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.752908 (E_RNA) where: Base-Base interactions energy: -109.614 where: short stacking energy: -51.494 Base-Backbone interact. energy: -0.062 local terms energy: -89.077760 where: bonds (distance) C4'-P energy: -19.358 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -25.319 flat angles P-C4'-P energy: -14.573 tors. eta vs tors. theta energy: -5.972 Dist. restrs. and SS energy: 11.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -153.819539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.819539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.199915 (E_RNA) where: Base-Base interactions energy: -84.672 where: short stacking energy: -53.612 Base-Backbone interact. energy: -0.190 local terms energy: -80.338088 where: bonds (distance) C4'-P energy: -16.032 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -25.405 flat angles P-C4'-P energy: -7.545 tors. eta vs tors. theta energy: -5.692 Dist. restrs. and SS energy: 11.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -135.593976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.593976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.984620 (E_RNA) where: Base-Base interactions energy: -80.341 where: short stacking energy: -31.190 Base-Backbone interact. energy: 1.250 local terms energy: -74.070064 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -13.861 flat angles P-C4'-P energy: -8.931 tors. eta vs tors. theta energy: -3.647 Dist. restrs. and SS energy: 17.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -314.468133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.468133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.085371 (E_RNA) where: Base-Base interactions energy: -199.983 where: short stacking energy: -84.480 Base-Backbone interact. energy: -0.004 local terms energy: -115.564729 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -20.312 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -18.235 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -328.939584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.939584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.713238 (E_RNA) where: Base-Base interactions energy: -223.049 where: short stacking energy: -107.254 Base-Backbone interact. energy: -0.098 local terms energy: -113.593489 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -22.025 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -17.346 Dist. restrs. and SS energy: 5.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.028 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -272.480617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.480617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.566855 (E_RNA) where: Base-Base interactions energy: -163.942 where: short stacking energy: -75.390 Base-Backbone interact. energy: 0.907 local terms energy: -111.531390 where: bonds (distance) C4'-P energy: -26.663 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -23.516 flat angles P-C4'-P energy: -18.332 tors. eta vs tors. theta energy: -17.863 Dist. restrs. and SS energy: 2.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -296.895620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.895620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.430433 (E_RNA) where: Base-Base interactions energy: -207.285 where: short stacking energy: -100.795 Base-Backbone interact. energy: 1.054 local terms energy: -95.704031 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -19.520 flat angles C4'-P-C4' energy: -23.696 flat angles P-C4'-P energy: -6.533 tors. eta vs tors. theta energy: -24.416 Dist. restrs. and SS energy: 2.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.505 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -218.612158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.612158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.777809 (E_RNA) where: Base-Base interactions energy: -115.689 where: short stacking energy: -75.512 Base-Backbone interact. energy: -0.108 local terms energy: -115.981247 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -31.873 flat angles C4'-P-C4' energy: -25.629 flat angles P-C4'-P energy: -13.234 tors. eta vs tors. theta energy: -21.324 Dist. restrs. and SS energy: 13.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -267.660687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.660687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.317005 (E_RNA) where: Base-Base interactions energy: -176.429 where: short stacking energy: -71.326 Base-Backbone interact. energy: -0.340 local terms energy: -91.548116 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -24.386 flat angles C4'-P-C4' energy: -17.289 flat angles P-C4'-P energy: -10.411 tors. eta vs tors. theta energy: -14.573 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -184.794429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.794429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.488574 (E_RNA) where: Base-Base interactions energy: -108.063 where: short stacking energy: -69.464 Base-Backbone interact. energy: -0.087 local terms energy: -86.400750 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -16.136 flat angles C4'-P-C4' energy: -19.070 flat angles P-C4'-P energy: -15.299 tors. eta vs tors. theta energy: -11.663 Dist. restrs. and SS energy: 8.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.062 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -143.941291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.941291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.897406 (E_RNA) where: Base-Base interactions energy: -69.409 where: short stacking energy: -52.224 Base-Backbone interact. energy: -0.463 local terms energy: -91.250347 where: bonds (distance) C4'-P energy: -21.827 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -24.404 flat angles P-C4'-P energy: -12.548 tors. eta vs tors. theta energy: -9.398 Dist. restrs. and SS energy: 16.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -164.405186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.405186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.578359 (E_RNA) where: Base-Base interactions energy: -101.996 where: short stacking energy: -49.638 Base-Backbone interact. energy: 0.075 local terms energy: -68.657449 where: bonds (distance) C4'-P energy: -22.291 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -11.370 flat angles P-C4'-P energy: -10.401 tors. eta vs tors. theta energy: 0.286 Dist. restrs. and SS energy: 6.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -133.827082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.827082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.981965 (E_RNA) where: Base-Base interactions energy: -85.534 where: short stacking energy: -41.800 Base-Backbone interact. energy: -0.462 local terms energy: -65.985958 where: bonds (distance) C4'-P energy: -18.761 bonds (distance) P-C4' energy: -18.540 flat angles C4'-P-C4' energy: -18.108 flat angles P-C4'-P energy: -10.022 tors. eta vs tors. theta energy: -0.556 Dist. restrs. and SS energy: 18.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -336.762774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.762774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.515932 (E_RNA) where: Base-Base interactions energy: -221.096 where: short stacking energy: -108.984 Base-Backbone interact. energy: -0.349 local terms energy: -122.984745 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -29.126 flat angles C4'-P-C4' energy: -28.441 flat angles P-C4'-P energy: -14.284 tors. eta vs tors. theta energy: -24.167 Dist. restrs. and SS energy: 6.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.914 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -301.954465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.954465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.418088 (E_RNA) where: Base-Base interactions energy: -193.938 where: short stacking energy: -83.363 Base-Backbone interact. energy: -0.072 local terms energy: -108.664648 where: bonds (distance) C4'-P energy: -18.856 bonds (distance) P-C4' energy: -29.872 flat angles C4'-P-C4' energy: -25.529 flat angles P-C4'-P energy: -18.005 tors. eta vs tors. theta energy: -16.402 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -310.551437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.551437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.928416 (E_RNA) where: Base-Base interactions energy: -203.728 where: short stacking energy: -98.214 Base-Backbone interact. energy: -0.545 local terms energy: -109.489688 where: bonds (distance) C4'-P energy: -19.181 bonds (distance) P-C4' energy: -30.246 flat angles C4'-P-C4' energy: -21.989 flat angles P-C4'-P energy: -16.614 tors. eta vs tors. theta energy: -21.461 Dist. restrs. and SS energy: 2.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.835 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -248.920937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.920937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.684366 (E_RNA) where: Base-Base interactions energy: -150.507 where: short stacking energy: -58.658 Base-Backbone interact. energy: -0.240 local terms energy: -101.000262 where: bonds (distance) C4'-P energy: -21.277 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -24.006 flat angles P-C4'-P energy: -15.821 tors. eta vs tors. theta energy: -11.052 Dist. restrs. and SS energy: 1.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.063 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -292.362131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.362131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.639615 (E_RNA) where: Base-Base interactions energy: -196.268 where: short stacking energy: -77.126 Base-Backbone interact. energy: -0.448 local terms energy: -95.924086 where: bonds (distance) C4'-P energy: -21.907 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -24.092 flat angles P-C4'-P energy: -14.253 tors. eta vs tors. theta energy: -10.122 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -229.787544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.787544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.714813 (E_RNA) where: Base-Base interactions energy: -123.852 where: short stacking energy: -75.895 Base-Backbone interact. energy: -0.410 local terms energy: -116.452794 where: bonds (distance) C4'-P energy: -24.112 bonds (distance) P-C4' energy: -20.592 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -18.148 tors. eta vs tors. theta energy: -24.305 Dist. restrs. and SS energy: 10.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -182.226710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.226710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.852907 (E_RNA) where: Base-Base interactions energy: -99.129 where: short stacking energy: -65.200 Base-Backbone interact. energy: -0.252 local terms energy: -93.137823 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -19.441 flat angles P-C4'-P energy: -16.957 tors. eta vs tors. theta energy: -7.413 Dist. restrs. and SS energy: 9.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.667 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -164.755002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.755002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.810801 (E_RNA) where: Base-Base interactions energy: -85.705 where: short stacking energy: -52.584 Base-Backbone interact. energy: -0.957 local terms energy: -87.149219 where: bonds (distance) C4'-P energy: -20.810 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -17.704 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -7.196 Dist. restrs. and SS energy: 9.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -218.474262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.474262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.994834 (E_RNA) where: Base-Base interactions energy: -131.558 where: short stacking energy: -46.102 Base-Backbone interact. energy: -0.484 local terms energy: -94.581227 where: bonds (distance) C4'-P energy: -20.610 bonds (distance) P-C4' energy: -30.189 flat angles C4'-P-C4' energy: -21.615 flat angles P-C4'-P energy: -12.405 tors. eta vs tors. theta energy: -9.761 Dist. restrs. and SS energy: 3.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.628 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -162.668434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.668434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.418869 (E_RNA) where: Base-Base interactions energy: -103.680 where: short stacking energy: -52.890 Base-Backbone interact. energy: -0.287 local terms energy: -73.451796 where: bonds (distance) C4'-P energy: -7.592 bonds (distance) P-C4' energy: -15.512 flat angles C4'-P-C4' energy: -23.389 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -8.483 Dist. restrs. and SS energy: 14.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -330.000388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.000388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.419192 (E_RNA) where: Base-Base interactions energy: -222.279 where: short stacking energy: -107.287 Base-Backbone interact. energy: -0.168 local terms energy: -115.968985 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -24.568 flat angles P-C4'-P energy: -17.279 tors. eta vs tors. theta energy: -23.113 Dist. restrs. and SS energy: 7.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.996 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -348.519461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.519461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.809050 (E_RNA) where: Base-Base interactions energy: -233.983 where: short stacking energy: -101.856 Base-Backbone interact. energy: -0.298 local terms energy: -117.958150 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -28.816 flat angles C4'-P-C4' energy: -21.891 flat angles P-C4'-P energy: -16.447 tors. eta vs tors. theta energy: -27.314 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.430 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -304.590051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.590051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.382318 (E_RNA) where: Base-Base interactions energy: -197.501 where: short stacking energy: -90.629 Base-Backbone interact. energy: 0.123 local terms energy: -108.005266 where: bonds (distance) C4'-P energy: -21.504 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -23.669 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -16.792 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -294.645480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.645480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.838611 (E_RNA) where: Base-Base interactions energy: -194.672 where: short stacking energy: -76.493 Base-Backbone interact. energy: -0.174 local terms energy: -99.992675 where: bonds (distance) C4'-P energy: -26.821 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -25.769 flat angles P-C4'-P energy: -12.781 tors. eta vs tors. theta energy: -7.549 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -252.052895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.052895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.409898 (E_RNA) where: Base-Base interactions energy: -155.153 where: short stacking energy: -63.264 Base-Backbone interact. energy: -0.005 local terms energy: -99.252355 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -26.062 flat angles P-C4'-P energy: -18.075 tors. eta vs tors. theta energy: -8.905 Dist. restrs. and SS energy: 2.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -186.685320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.685320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.630341 (E_RNA) where: Base-Base interactions energy: -98.982 where: short stacking energy: -68.034 Base-Backbone interact. energy: -0.596 local terms energy: -96.052865 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -22.818 flat angles C4'-P-C4' energy: -23.672 flat angles P-C4'-P energy: -15.608 tors. eta vs tors. theta energy: -13.471 Dist. restrs. and SS energy: 8.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -170.060196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.060196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.321083 (E_RNA) where: Base-Base interactions energy: -103.648 where: short stacking energy: -47.425 Base-Backbone interact. energy: -0.472 local terms energy: -70.371981 where: bonds (distance) C4'-P energy: -24.816 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -16.548 flat angles P-C4'-P energy: -9.017 tors. eta vs tors. theta energy: 5.273 Dist. restrs. and SS energy: 4.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -243.628128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.628128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.684537 (E_RNA) where: Base-Base interactions energy: -159.675 where: short stacking energy: -72.435 Base-Backbone interact. energy: -0.031 local terms energy: -86.832489 where: bonds (distance) C4'-P energy: -26.572 bonds (distance) P-C4' energy: -16.366 flat angles C4'-P-C4' energy: -24.041 flat angles P-C4'-P energy: -5.792 tors. eta vs tors. theta energy: -14.062 Dist. restrs. and SS energy: 2.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.854 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -173.125278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.125278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.577250 (E_RNA) where: Base-Base interactions energy: -100.461 where: short stacking energy: -48.868 Base-Backbone interact. energy: -0.841 local terms energy: -82.276017 where: bonds (distance) C4'-P energy: -18.751 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -20.275 flat angles P-C4'-P energy: -12.520 tors. eta vs tors. theta energy: -4.258 Dist. restrs. and SS energy: 10.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -221.478122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.478122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.030756 (E_RNA) where: Base-Base interactions energy: -137.609 where: short stacking energy: -66.313 Base-Backbone interact. energy: -0.102 local terms energy: -93.129328 where: bonds (distance) C4'-P energy: -18.336 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -21.157 flat angles P-C4'-P energy: -8.583 tors. eta vs tors. theta energy: -19.747 Dist. restrs. and SS energy: 7.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.810 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -353.744211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.744211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.036853 (E_RNA) where: Base-Base interactions energy: -235.053 where: short stacking energy: -112.535 Base-Backbone interact. energy: -0.218 local terms energy: -124.676170 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -26.633 flat angles P-C4'-P energy: -17.647 tors. eta vs tors. theta energy: -27.452 Dist. restrs. and SS energy: 3.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.911 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -317.392389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.392389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.879054 (E_RNA) where: Base-Base interactions energy: -209.901 where: short stacking energy: -105.020 Base-Backbone interact. energy: -0.273 local terms energy: -113.791801 where: bonds (distance) C4'-P energy: -28.713 bonds (distance) P-C4' energy: -20.895 flat angles C4'-P-C4' energy: -25.551 flat angles P-C4'-P energy: -17.266 tors. eta vs tors. theta energy: -21.367 Dist. restrs. and SS energy: 5.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.086 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -312.578265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.578265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.263807 (E_RNA) where: Base-Base interactions energy: -205.573 where: short stacking energy: -96.553 Base-Backbone interact. energy: -0.466 local terms energy: -109.224081 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -30.490 flat angles C4'-P-C4' energy: -21.043 flat angles P-C4'-P energy: -14.785 tors. eta vs tors. theta energy: -21.349 Dist. restrs. and SS energy: 2.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -285.375394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.375394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.728136 (E_RNA) where: Base-Base interactions energy: -204.631 where: short stacking energy: -82.138 Base-Backbone interact. energy: -0.628 local terms energy: -80.469449 where: bonds (distance) C4'-P energy: -17.079 bonds (distance) P-C4' energy: -23.850 flat angles C4'-P-C4' energy: -19.249 flat angles P-C4'-P energy: -14.772 tors. eta vs tors. theta energy: -5.519 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -261.236273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.236273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.899194 (E_RNA) where: Base-Base interactions energy: -168.519 where: short stacking energy: -71.830 Base-Backbone interact. energy: 0.525 local terms energy: -95.905572 where: bonds (distance) C4'-P energy: -27.623 bonds (distance) P-C4' energy: -26.178 flat angles C4'-P-C4' energy: -20.525 flat angles P-C4'-P energy: -11.925 tors. eta vs tors. theta energy: -9.655 Dist. restrs. and SS energy: 2.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -179.192014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.192014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.027305 (E_RNA) where: Base-Base interactions energy: -106.903 where: short stacking energy: -49.107 Base-Backbone interact. energy: 2.863 local terms energy: -85.987753 where: bonds (distance) C4'-P energy: -14.926 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -15.036 flat angles P-C4'-P energy: -16.055 tors. eta vs tors. theta energy: -14.375 Dist. restrs. and SS energy: 10.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -243.035651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.035651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.236186 (E_RNA) where: Base-Base interactions energy: -160.592 where: short stacking energy: -70.367 Base-Backbone interact. energy: 0.933 local terms energy: -87.576726 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -21.530 flat angles C4'-P-C4' energy: -18.927 flat angles P-C4'-P energy: -14.979 tors. eta vs tors. theta energy: -8.376 Dist. restrs. and SS energy: 4.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -183.182224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.182224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.897398 (E_RNA) where: Base-Base interactions energy: -119.545 where: short stacking energy: -54.782 Base-Backbone interact. energy: -0.977 local terms energy: -70.375614 where: bonds (distance) C4'-P energy: -20.085 bonds (distance) P-C4' energy: -19.350 flat angles C4'-P-C4' energy: -22.562 flat angles P-C4'-P energy: -5.353 tors. eta vs tors. theta energy: -3.026 Dist. restrs. and SS energy: 7.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -205.092895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.092895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.806151 (E_RNA) where: Base-Base interactions energy: -142.457 where: short stacking energy: -57.235 Base-Backbone interact. energy: -0.228 local terms energy: -78.088261 where: bonds (distance) C4'-P energy: -18.675 bonds (distance) P-C4' energy: -33.315 flat angles C4'-P-C4' energy: -6.697 flat angles P-C4'-P energy: -12.743 tors. eta vs tors. theta energy: -6.658 Dist. restrs. and SS energy: 8.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.967 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -116.049670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.049670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.244062 (E_RNA) where: Base-Base interactions energy: -63.274 where: short stacking energy: -30.963 Base-Backbone interact. energy: -0.268 local terms energy: -67.810337 where: bonds (distance) C4'-P energy: -19.120 bonds (distance) P-C4' energy: -12.529 flat angles C4'-P-C4' energy: -21.902 flat angles P-C4'-P energy: -16.328 tors. eta vs tors. theta energy: 2.069 Dist. restrs. and SS energy: 15.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -374.367700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.367700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.468469 (E_RNA) where: Base-Base interactions energy: -257.399 where: short stacking energy: -124.086 Base-Backbone interact. energy: -0.433 local terms energy: -119.054370 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -26.318 flat angles P-C4'-P energy: -14.736 tors. eta vs tors. theta energy: -30.901 Dist. restrs. and SS energy: 2.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -332.796608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.796608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.108623 (E_RNA) where: Base-Base interactions energy: -221.724 where: short stacking energy: -109.578 Base-Backbone interact. energy: -1.100 local terms energy: -119.143388 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -21.120 Dist. restrs. and SS energy: 8.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.859 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -309.851328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.851328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.974338 (E_RNA) where: Base-Base interactions energy: -202.282 where: short stacking energy: -90.728 Base-Backbone interact. energy: 0.582 local terms energy: -112.273983 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -23.124 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -17.938 tors. eta vs tors. theta energy: -17.967 Dist. restrs. and SS energy: 4.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -305.828749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.828749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.009526 (E_RNA) where: Base-Base interactions energy: -202.382 where: short stacking energy: -74.804 Base-Backbone interact. energy: -0.445 local terms energy: -103.182619 where: bonds (distance) C4'-P energy: -24.018 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -23.354 flat angles P-C4'-P energy: -19.422 tors. eta vs tors. theta energy: -10.387 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -258.907399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.907399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.317492 (E_RNA) where: Base-Base interactions energy: -161.410 where: short stacking energy: -70.842 Base-Backbone interact. energy: -0.128 local terms energy: -99.782873 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -21.903 flat angles C4'-P-C4' energy: -25.684 flat angles P-C4'-P energy: -13.168 tors. eta vs tors. theta energy: -14.447 Dist. restrs. and SS energy: 1.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.003 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -264.055364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.055364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.454321 (E_RNA) where: Base-Base interactions energy: -171.032 where: short stacking energy: -79.565 Base-Backbone interact. energy: -0.859 local terms energy: -96.562670 where: bonds (distance) C4'-P energy: -20.263 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -24.208 flat angles P-C4'-P energy: -15.185 tors. eta vs tors. theta energy: -11.572 Dist. restrs. and SS energy: 4.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -209.533269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.533269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.125859 (E_RNA) where: Base-Base interactions energy: -135.248 where: short stacking energy: -63.591 Base-Backbone interact. energy: -0.219 local terms energy: -83.658314 where: bonds (distance) C4'-P energy: -17.062 bonds (distance) P-C4' energy: -25.453 flat angles C4'-P-C4' energy: -20.047 flat angles P-C4'-P energy: -9.287 tors. eta vs tors. theta energy: -11.810 Dist. restrs. and SS energy: 9.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -231.063707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.063707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.416244 (E_RNA) where: Base-Base interactions energy: -150.476 where: short stacking energy: -65.038 Base-Backbone interact. energy: -0.852 local terms energy: -86.317491 where: bonds (distance) C4'-P energy: -20.486 bonds (distance) P-C4' energy: -20.636 flat angles C4'-P-C4' energy: -23.165 flat angles P-C4'-P energy: -9.692 tors. eta vs tors. theta energy: -12.338 Dist. restrs. and SS energy: 6.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -175.359876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.359876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.867790 (E_RNA) where: Base-Base interactions energy: -124.723 where: short stacking energy: -57.396 Base-Backbone interact. energy: 0.199 local terms energy: -56.343471 where: bonds (distance) C4'-P energy: -8.840 bonds (distance) P-C4' energy: -21.426 flat angles C4'-P-C4' energy: -15.010 flat angles P-C4'-P energy: -7.781 tors. eta vs tors. theta energy: -3.286 Dist. restrs. and SS energy: 5.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -123.113248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.113248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.163324 (E_RNA) where: Base-Base interactions energy: -56.937 where: short stacking energy: -28.440 Base-Backbone interact. energy: 0.646 local terms energy: -81.299967 where: bonds (distance) C4'-P energy: -22.187 bonds (distance) P-C4' energy: -19.839 flat angles C4'-P-C4' energy: -19.437 flat angles P-C4'-P energy: -18.070 tors. eta vs tors. theta energy: -1.767 Dist. restrs. and SS energy: 13.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.428 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -326.453272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.453272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.853446 (E_RNA) where: Base-Base interactions energy: -211.686 where: short stacking energy: -101.049 Base-Backbone interact. energy: -0.352 local terms energy: -122.957746 where: bonds (distance) C4'-P energy: -24.415 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -27.484 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -19.600 Dist. restrs. and SS energy: 6.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.142 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -374.138463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.138463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.385836 (E_RNA) where: Base-Base interactions energy: -252.850 where: short stacking energy: -120.108 Base-Backbone interact. energy: -0.194 local terms energy: -122.664112 where: bonds (distance) C4'-P energy: -22.796 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -29.411 Dist. restrs. and SS energy: 1.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -325.470955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.470955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.592825 (E_RNA) where: Base-Base interactions energy: -220.026 where: short stacking energy: -82.237 Base-Backbone interact. energy: -0.453 local terms energy: -105.114068 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -29.682 flat angles C4'-P-C4' energy: -21.898 flat angles P-C4'-P energy: -10.540 tors. eta vs tors. theta energy: -16.593 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -306.432022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.432022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.190118 (E_RNA) where: Base-Base interactions energy: -202.008 where: short stacking energy: -89.199 Base-Backbone interact. energy: -0.235 local terms energy: -108.946902 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -19.015 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -17.289 tors. eta vs tors. theta energy: -19.123 Dist. restrs. and SS energy: 4.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -269.582922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.582922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.505094 (E_RNA) where: Base-Base interactions energy: -169.491 where: short stacking energy: -66.786 Base-Backbone interact. energy: -0.106 local terms energy: -102.326343 where: bonds (distance) C4'-P energy: -24.998 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -27.117 flat angles P-C4'-P energy: -8.042 tors. eta vs tors. theta energy: -14.904 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.418 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -262.060337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.060337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.689551 (E_RNA) where: Base-Base interactions energy: -174.481 where: short stacking energy: -68.913 Base-Backbone interact. energy: -0.399 local terms energy: -89.076940 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -21.235 flat angles C4'-P-C4' energy: -25.906 flat angles P-C4'-P energy: -8.758 tors. eta vs tors. theta energy: -11.434 Dist. restrs. and SS energy: 1.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -259.195669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.195669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.433765 (E_RNA) where: Base-Base interactions energy: -181.282 where: short stacking energy: -67.664 Base-Backbone interact. energy: -0.098 local terms energy: -86.721826 where: bonds (distance) C4'-P energy: -13.748 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -22.787 flat angles P-C4'-P energy: -11.010 tors. eta vs tors. theta energy: -15.399 Dist. restrs. and SS energy: 7.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.668 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -215.020813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.020813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.327209 (E_RNA) where: Base-Base interactions energy: -135.970 where: short stacking energy: -56.640 Base-Backbone interact. energy: -0.269 local terms energy: -82.088813 where: bonds (distance) C4'-P energy: -23.706 bonds (distance) P-C4' energy: -20.791 flat angles C4'-P-C4' energy: -16.988 flat angles P-C4'-P energy: -13.079 tors. eta vs tors. theta energy: -7.525 Dist. restrs. and SS energy: 3.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -184.551771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.551771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.419761 (E_RNA) where: Base-Base interactions energy: -111.785 where: short stacking energy: -55.078 Base-Backbone interact. energy: 3.017 local terms energy: -85.936895 where: bonds (distance) C4'-P energy: -20.290 bonds (distance) P-C4' energy: -21.904 flat angles C4'-P-C4' energy: -24.500 flat angles P-C4'-P energy: -13.236 tors. eta vs tors. theta energy: -6.007 Dist. restrs. and SS energy: 8.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.285 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -139.423580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.423580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.152602 (E_RNA) where: Base-Base interactions energy: -72.547 where: short stacking energy: -44.980 Base-Backbone interact. energy: -0.594 local terms energy: -84.969553 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -15.834 flat angles C4'-P-C4' energy: -19.481 flat angles P-C4'-P energy: -16.067 tors. eta vs tors. theta energy: -7.962 Dist. restrs. and SS energy: 17.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.958 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -339.526581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.526581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.116828 (E_RNA) where: Base-Base interactions energy: -226.979 where: short stacking energy: -117.586 Base-Backbone interact. energy: -0.200 local terms energy: -121.203535 where: bonds (distance) C4'-P energy: -29.200 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -19.997 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -22.073 Dist. restrs. and SS energy: 7.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.266 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -373.045705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.045705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.082078 (E_RNA) where: Base-Base interactions energy: -251.829 where: short stacking energy: -113.545 Base-Backbone interact. energy: -0.456 local terms energy: -121.796755 where: bonds (distance) C4'-P energy: -25.959 bonds (distance) P-C4' energy: -23.972 flat angles C4'-P-C4' energy: -28.211 flat angles P-C4'-P energy: -16.271 tors. eta vs tors. theta energy: -27.384 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -317.212876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.212876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.307300 (E_RNA) where: Base-Base interactions energy: -217.903 where: short stacking energy: -82.457 Base-Backbone interact. energy: -0.108 local terms energy: -99.295849 where: bonds (distance) C4'-P energy: -23.491 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -20.855 flat angles P-C4'-P energy: -15.520 tors. eta vs tors. theta energy: -11.199 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -269.765516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.765516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.388500 (E_RNA) where: Base-Base interactions energy: -179.084 where: short stacking energy: -70.905 Base-Backbone interact. energy: -0.108 local terms energy: -92.575320 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -22.160 flat angles C4'-P-C4' energy: -19.878 flat angles P-C4'-P energy: -10.323 tors. eta vs tors. theta energy: -13.937 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.379 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -288.270588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.270588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.057035 (E_RNA) where: Base-Base interactions energy: -183.561 where: short stacking energy: -78.196 Base-Backbone interact. energy: -0.133 local terms energy: -109.371554 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -32.359 flat angles C4'-P-C4' energy: -27.131 flat angles P-C4'-P energy: -12.490 tors. eta vs tors. theta energy: -15.378 Dist. restrs. and SS energy: 4.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -256.901769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.901769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.887552 (E_RNA) where: Base-Base interactions energy: -166.571 where: short stacking energy: -74.086 Base-Backbone interact. energy: 0.077 local terms energy: -100.955190 where: bonds (distance) C4'-P energy: -19.764 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -22.686 flat angles P-C4'-P energy: -13.800 tors. eta vs tors. theta energy: -14.882 Dist. restrs. and SS energy: 9.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.561 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -265.220795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.220795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.533223 (E_RNA) where: Base-Base interactions energy: -171.580 where: short stacking energy: -75.867 Base-Backbone interact. energy: 0.435 local terms energy: -97.388217 where: bonds (distance) C4'-P energy: -20.643 bonds (distance) P-C4' energy: -25.048 flat angles C4'-P-C4' energy: -23.250 flat angles P-C4'-P energy: -11.382 tors. eta vs tors. theta energy: -17.066 Dist. restrs. and SS energy: 3.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -218.354816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.354816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.698562 (E_RNA) where: Base-Base interactions energy: -147.156 where: short stacking energy: -55.042 Base-Backbone interact. energy: -0.310 local terms energy: -80.232636 where: bonds (distance) C4'-P energy: -18.692 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -23.772 flat angles P-C4'-P energy: -11.066 tors. eta vs tors. theta energy: -9.656 Dist. restrs. and SS energy: 9.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -212.898070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.898070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.125429 (E_RNA) where: Base-Base interactions energy: -134.750 where: short stacking energy: -53.277 Base-Backbone interact. energy: -0.593 local terms energy: -86.782300 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -15.649 flat angles P-C4'-P energy: -15.631 tors. eta vs tors. theta energy: -12.890 Dist. restrs. and SS energy: 9.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -143.209546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.209546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.158355 (E_RNA) where: Base-Base interactions energy: -83.158 where: short stacking energy: -43.524 Base-Backbone interact. energy: -0.240 local terms energy: -74.898744 where: bonds (distance) C4'-P energy: -19.281 bonds (distance) P-C4' energy: -20.657 flat angles C4'-P-C4' energy: -15.620 flat angles P-C4'-P energy: -10.881 tors. eta vs tors. theta energy: -8.459 Dist. restrs. and SS energy: 14.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -381.419701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.419701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.061402 (E_RNA) where: Base-Base interactions energy: -254.483 where: short stacking energy: -115.706 Base-Backbone interact. energy: -0.225 local terms energy: -127.352824 where: bonds (distance) C4'-P energy: -28.954 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -17.172 tors. eta vs tors. theta energy: -27.340 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -332.225357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.225357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.923733 (E_RNA) where: Base-Base interactions energy: -215.741 where: short stacking energy: -101.786 Base-Backbone interact. energy: -0.278 local terms energy: -124.340559 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -27.725 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -22.782 Dist. restrs. and SS energy: 6.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.435 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -309.081197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.081197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.385950 (E_RNA) where: Base-Base interactions energy: -218.735 where: short stacking energy: -84.318 Base-Backbone interact. energy: 1.664 local terms energy: -92.315055 where: bonds (distance) C4'-P energy: -20.230 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -17.785 flat angles P-C4'-P energy: -17.904 tors. eta vs tors. theta energy: -10.632 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -281.229778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.229778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.149625 (E_RNA) where: Base-Base interactions energy: -186.130 where: short stacking energy: -72.604 Base-Backbone interact. energy: -1.043 local terms energy: -94.976566 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -21.967 flat angles C4'-P-C4' energy: -19.486 flat angles P-C4'-P energy: -12.643 tors. eta vs tors. theta energy: -14.542 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -273.817668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.817668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.256267 (E_RNA) where: Base-Base interactions energy: -174.990 where: short stacking energy: -81.365 Base-Backbone interact. energy: -0.219 local terms energy: -111.353379 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -24.561 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -16.632 Dist. restrs. and SS energy: 12.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -279.600023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.600023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.608302 (E_RNA) where: Base-Base interactions energy: -196.446 where: short stacking energy: -78.264 Base-Backbone interact. energy: -0.434 local terms energy: -84.245580 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -19.373 flat angles C4'-P-C4' energy: -19.505 flat angles P-C4'-P energy: -10.158 tors. eta vs tors. theta energy: -10.634 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.517 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -226.412960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.412960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.237033 (E_RNA) where: Base-Base interactions energy: -156.663 where: short stacking energy: -69.587 Base-Backbone interact. energy: -0.285 local terms energy: -76.650421 where: bonds (distance) C4'-P energy: -19.694 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -21.124 flat angles P-C4'-P energy: -4.722 tors. eta vs tors. theta energy: -7.533 Dist. restrs. and SS energy: 6.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -247.787237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.787237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.734796 (E_RNA) where: Base-Base interactions energy: -159.403 where: short stacking energy: -69.008 Base-Backbone interact. energy: 2.828 local terms energy: -97.159662 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -22.415 flat angles C4'-P-C4' energy: -22.293 flat angles P-C4'-P energy: -14.628 tors. eta vs tors. theta energy: -14.084 Dist. restrs. and SS energy: 5.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -209.159382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.159382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.640971 (E_RNA) where: Base-Base interactions energy: -137.974 where: short stacking energy: -56.837 Base-Backbone interact. energy: -0.214 local terms energy: -79.452773 where: bonds (distance) C4'-P energy: -18.010 bonds (distance) P-C4' energy: -18.314 flat angles C4'-P-C4' energy: -21.456 flat angles P-C4'-P energy: -8.192 tors. eta vs tors. theta energy: -13.481 Dist. restrs. and SS energy: 8.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -152.230722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.230722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.036679 (E_RNA) where: Base-Base interactions energy: -89.853 where: short stacking energy: -35.029 Base-Backbone interact. energy: 2.199 local terms energy: -79.014315 where: bonds (distance) C4'-P energy: -23.881 bonds (distance) P-C4' energy: -20.084 flat angles C4'-P-C4' energy: -18.415 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: 4.287 Dist. restrs. and SS energy: 10.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.632 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -379.966375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.966375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.955519 (E_RNA) where: Base-Base interactions energy: -250.754 where: short stacking energy: -118.235 Base-Backbone interact. energy: -0.680 local terms energy: -129.522115 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -23.407 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -16.962 tors. eta vs tors. theta energy: -29.409 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -332.852804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.852804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.489593 (E_RNA) where: Base-Base interactions energy: -223.744 where: short stacking energy: -110.070 Base-Backbone interact. energy: -0.021 local terms energy: -119.268945 where: bonds (distance) C4'-P energy: -24.581 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -13.692 tors. eta vs tors. theta energy: -24.198 Dist. restrs. and SS energy: 6.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.545 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -326.036838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.036838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.470050 (E_RNA) where: Base-Base interactions energy: -220.556 where: short stacking energy: -83.121 Base-Backbone interact. energy: -0.877 local terms energy: -105.036980 where: bonds (distance) C4'-P energy: -20.718 bonds (distance) P-C4' energy: -30.514 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -14.701 tors. eta vs tors. theta energy: -10.375 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -270.536646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.536646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.326247 (E_RNA) where: Base-Base interactions energy: -176.222 where: short stacking energy: -79.833 Base-Backbone interact. energy: -0.505 local terms energy: -105.408673 where: bonds (distance) C4'-P energy: -25.934 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -26.689 flat angles P-C4'-P energy: -11.718 tors. eta vs tors. theta energy: -13.735 Dist. restrs. and SS energy: 10.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.809 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -264.315290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.315290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.724182 (E_RNA) where: Base-Base interactions energy: -164.834 where: short stacking energy: -71.192 Base-Backbone interact. energy: -0.293 local terms energy: -102.596990 where: bonds (distance) C4'-P energy: -19.688 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -23.058 flat angles P-C4'-P energy: -12.224 tors. eta vs tors. theta energy: -22.311 Dist. restrs. and SS energy: 3.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -240.371551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.371551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.708364 (E_RNA) where: Base-Base interactions energy: -152.874 where: short stacking energy: -68.964 Base-Backbone interact. energy: -0.501 local terms energy: -90.333076 where: bonds (distance) C4'-P energy: -19.516 bonds (distance) P-C4' energy: -21.362 flat angles C4'-P-C4' energy: -22.800 flat angles P-C4'-P energy: -15.977 tors. eta vs tors. theta energy: -10.679 Dist. restrs. and SS energy: 3.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -266.367210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.367210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.903303 (E_RNA) where: Base-Base interactions energy: -183.253 where: short stacking energy: -72.240 Base-Backbone interact. energy: -0.059 local terms energy: -86.591328 where: bonds (distance) C4'-P energy: -19.811 bonds (distance) P-C4' energy: -16.087 flat angles C4'-P-C4' energy: -20.724 flat angles P-C4'-P energy: -16.445 tors. eta vs tors. theta energy: -13.524 Dist. restrs. and SS energy: 3.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -223.636806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.636806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.637439 (E_RNA) where: Base-Base interactions energy: -155.550 where: short stacking energy: -59.984 Base-Backbone interact. energy: -0.181 local terms energy: -70.905776 where: bonds (distance) C4'-P energy: -25.197 bonds (distance) P-C4' energy: -15.415 flat angles C4'-P-C4' energy: -24.471 flat angles P-C4'-P energy: -8.541 tors. eta vs tors. theta energy: 2.718 Dist. restrs. and SS energy: 3.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -197.673146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.673146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.874021 (E_RNA) where: Base-Base interactions energy: -127.898 where: short stacking energy: -64.043 Base-Backbone interact. energy: -0.250 local terms energy: -82.726086 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -18.862 flat angles C4'-P-C4' energy: -15.669 flat angles P-C4'-P energy: -9.934 tors. eta vs tors. theta energy: -11.859 Dist. restrs. and SS energy: 13.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -227.323015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.323015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.134265 (E_RNA) where: Base-Base interactions energy: -144.128 where: short stacking energy: -68.933 Base-Backbone interact. energy: -1.114 local terms energy: -85.227241 where: bonds (distance) C4'-P energy: -16.340 bonds (distance) P-C4' energy: -20.316 flat angles C4'-P-C4' energy: -21.550 flat angles P-C4'-P energy: -15.012 tors. eta vs tors. theta energy: -12.010 Dist. restrs. and SS energy: 2.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -387.871824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.871824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.198560 (E_RNA) where: Base-Base interactions energy: -257.805 where: short stacking energy: -121.295 Base-Backbone interact. energy: -0.908 local terms energy: -129.485027 where: bonds (distance) C4'-P energy: -26.337 bonds (distance) P-C4' energy: -23.535 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -18.214 tors. eta vs tors. theta energy: -30.797 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -339.938032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.938032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.460460 (E_RNA) where: Base-Base interactions energy: -226.813 where: short stacking energy: -111.376 Base-Backbone interact. energy: -0.494 local terms energy: -122.572874 where: bonds (distance) C4'-P energy: -29.332 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -26.210 flat angles P-C4'-P energy: -11.421 tors. eta vs tors. theta energy: -30.578 Dist. restrs. and SS energy: 7.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.420 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -318.263261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.263261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.326410 (E_RNA) where: Base-Base interactions energy: -220.364 where: short stacking energy: -96.005 Base-Backbone interact. energy: -0.520 local terms energy: -98.442677 where: bonds (distance) C4'-P energy: -22.055 bonds (distance) P-C4' energy: -22.655 flat angles C4'-P-C4' energy: -25.860 flat angles P-C4'-P energy: -13.412 tors. eta vs tors. theta energy: -14.460 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -272.874362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.874362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.792933 (E_RNA) where: Base-Base interactions energy: -173.806 where: short stacking energy: -74.960 Base-Backbone interact. energy: 0.249 local terms energy: -108.023823 where: bonds (distance) C4'-P energy: -21.431 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -27.664 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -14.580 Dist. restrs. and SS energy: 6.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.787 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -272.389819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.389819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.973728 (E_RNA) where: Base-Base interactions energy: -184.448 where: short stacking energy: -76.115 Base-Backbone interact. energy: -0.332 local terms energy: -89.194188 where: bonds (distance) C4'-P energy: -21.068 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -21.384 flat angles P-C4'-P energy: -5.731 tors. eta vs tors. theta energy: -15.294 Dist. restrs. and SS energy: 1.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -229.424693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.424693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.889465 (E_RNA) where: Base-Base interactions energy: -145.531 where: short stacking energy: -57.707 Base-Backbone interact. energy: 0.231 local terms energy: -86.589315 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -24.622 flat angles P-C4'-P energy: -14.844 tors. eta vs tors. theta energy: 0.349 Dist. restrs. and SS energy: 2.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -265.661314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.661314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.305002 (E_RNA) where: Base-Base interactions energy: -185.327 where: short stacking energy: -78.700 Base-Backbone interact. energy: -0.148 local terms energy: -81.966188 where: bonds (distance) C4'-P energy: -10.704 bonds (distance) P-C4' energy: -29.908 flat angles C4'-P-C4' energy: -13.549 flat angles P-C4'-P energy: -14.932 tors. eta vs tors. theta energy: -12.873 Dist. restrs. and SS energy: 1.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -228.324691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.324691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.519461 (E_RNA) where: Base-Base interactions energy: -150.810 where: short stacking energy: -50.807 Base-Backbone interact. energy: -0.293 local terms energy: -80.544205 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -10.450 flat angles P-C4'-P energy: -14.786 tors. eta vs tors. theta energy: -4.416 Dist. restrs. and SS energy: 3.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -238.756709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.756709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.592944 (E_RNA) where: Base-Base interactions energy: -153.239 where: short stacking energy: -74.321 Base-Backbone interact. energy: -0.464 local terms energy: -90.251869 where: bonds (distance) C4'-P energy: -18.556 bonds (distance) P-C4' energy: -22.529 flat angles C4'-P-C4' energy: -25.368 flat angles P-C4'-P energy: -17.345 tors. eta vs tors. theta energy: -6.453 Dist. restrs. and SS energy: 3.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.362 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -192.833152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.833152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.625611 (E_RNA) where: Base-Base interactions energy: -124.017 where: short stacking energy: -71.290 Base-Backbone interact. energy: -0.377 local terms energy: -78.231702 where: bonds (distance) C4'-P energy: -14.248 bonds (distance) P-C4' energy: -23.220 flat angles C4'-P-C4' energy: -13.557 flat angles P-C4'-P energy: -15.233 tors. eta vs tors. theta energy: -11.975 Dist. restrs. and SS energy: 9.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -370.983828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.983828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.070122 (E_RNA) where: Base-Base interactions energy: -252.373 where: short stacking energy: -122.630 Base-Backbone interact. energy: -0.383 local terms energy: -118.313691 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -19.403 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -14.005 tors. eta vs tors. theta energy: -28.814 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -338.055307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.055307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.759937 (E_RNA) where: Base-Base interactions energy: -219.125 where: short stacking energy: -108.612 Base-Backbone interact. energy: -0.309 local terms energy: -126.348754 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -26.374 Dist. restrs. and SS energy: 6.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.023 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -330.353172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.353172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.662078 (E_RNA) where: Base-Base interactions energy: -231.159 where: short stacking energy: -101.353 Base-Backbone interact. energy: -0.227 local terms energy: -99.275982 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -22.163 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: -10.438 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -273.145432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.145432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.527735 (E_RNA) where: Base-Base interactions energy: -176.104 where: short stacking energy: -79.562 Base-Backbone interact. energy: -0.339 local terms energy: -99.084746 where: bonds (distance) C4'-P energy: -18.573 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -20.840 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -14.593 Dist. restrs. and SS energy: 2.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -257.979927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.979927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.326308 (E_RNA) where: Base-Base interactions energy: -167.810 where: short stacking energy: -75.818 Base-Backbone interact. energy: 0.425 local terms energy: -100.150728 where: bonds (distance) C4'-P energy: -20.556 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -27.950 flat angles P-C4'-P energy: -14.972 tors. eta vs tors. theta energy: -11.894 Dist. restrs. and SS energy: 8.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.209 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -282.416283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.416283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.079594 (E_RNA) where: Base-Base interactions energy: -184.067 where: short stacking energy: -64.424 Base-Backbone interact. energy: -0.502 local terms energy: -98.510443 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -20.717 flat angles C4'-P-C4' energy: -26.387 flat angles P-C4'-P energy: -18.046 tors. eta vs tors. theta energy: -9.237 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -226.199939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.199939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.756328 (E_RNA) where: Base-Base interactions energy: -146.282 where: short stacking energy: -57.483 Base-Backbone interact. energy: -1.003 local terms energy: -82.471455 where: bonds (distance) C4'-P energy: -16.936 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -23.272 flat angles P-C4'-P energy: -12.802 tors. eta vs tors. theta energy: -1.823 Dist. restrs. and SS energy: 3.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -242.560726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.560726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.241751 (E_RNA) where: Base-Base interactions energy: -152.275 where: short stacking energy: -66.829 Base-Backbone interact. energy: -0.708 local terms energy: -94.758584 where: bonds (distance) C4'-P energy: -16.196 bonds (distance) P-C4' energy: -27.284 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -8.748 tors. eta vs tors. theta energy: -14.092 Dist. restrs. and SS energy: 2.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.499 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -235.295151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.295151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.436130 (E_RNA) where: Base-Base interactions energy: -168.180 where: short stacking energy: -67.326 Base-Backbone interact. energy: 2.410 local terms energy: -73.665660 where: bonds (distance) C4'-P energy: -16.139 bonds (distance) P-C4' energy: -17.316 flat angles C4'-P-C4' energy: -19.386 flat angles P-C4'-P energy: -10.112 tors. eta vs tors. theta energy: -10.712 Dist. restrs. and SS energy: 4.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -169.892900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.892900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.676924 (E_RNA) where: Base-Base interactions energy: -110.557 where: short stacking energy: -47.601 Base-Backbone interact. energy: 0.063 local terms energy: -68.183076 where: bonds (distance) C4'-P energy: -18.758 bonds (distance) P-C4' energy: -17.447 flat angles C4'-P-C4' energy: -18.406 flat angles P-C4'-P energy: -9.008 tors. eta vs tors. theta energy: -4.564 Dist. restrs. and SS energy: 8.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -367.078595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.078595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.138147 (E_RNA) where: Base-Base interactions energy: -246.933 where: short stacking energy: -104.686 Base-Backbone interact. energy: -0.144 local terms energy: -120.062108 where: bonds (distance) C4'-P energy: -22.034 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -26.652 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -327.349479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.349479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.731959 (E_RNA) where: Base-Base interactions energy: -216.692 where: short stacking energy: -100.362 Base-Backbone interact. energy: -0.277 local terms energy: -118.517279 where: bonds (distance) C4'-P energy: -18.293 bonds (distance) P-C4' energy: -30.853 flat angles C4'-P-C4' energy: -25.714 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -24.490 Dist. restrs. and SS energy: 6.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.754 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -324.469000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.469000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.541677 (E_RNA) where: Base-Base interactions energy: -227.964 where: short stacking energy: -88.404 Base-Backbone interact. energy: -0.672 local terms energy: -95.928651 where: bonds (distance) C4'-P energy: -11.363 bonds (distance) P-C4' energy: -31.278 flat angles C4'-P-C4' energy: -24.151 flat angles P-C4'-P energy: -18.869 tors. eta vs tors. theta energy: -10.267 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -279.338125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.338125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.627302 (E_RNA) where: Base-Base interactions energy: -177.220 where: short stacking energy: -76.361 Base-Backbone interact. energy: -0.251 local terms energy: -104.155898 where: bonds (distance) C4'-P energy: -25.206 bonds (distance) P-C4' energy: -30.021 flat angles C4'-P-C4' energy: -20.322 flat angles P-C4'-P energy: -15.351 tors. eta vs tors. theta energy: -13.256 Dist. restrs. and SS energy: 2.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -271.945052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.945052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.594606 (E_RNA) where: Base-Base interactions energy: -181.492 where: short stacking energy: -76.631 Base-Backbone interact. energy: -0.038 local terms energy: -91.064555 where: bonds (distance) C4'-P energy: -26.633 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -23.741 flat angles P-C4'-P energy: -7.055 tors. eta vs tors. theta energy: -8.205 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -276.074926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.074926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.898499 (E_RNA) where: Base-Base interactions energy: -187.123 where: short stacking energy: -81.058 Base-Backbone interact. energy: -0.061 local terms energy: -94.714145 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -23.217 flat angles C4'-P-C4' energy: -24.315 flat angles P-C4'-P energy: -8.199 tors. eta vs tors. theta energy: -14.040 Dist. restrs. and SS energy: 5.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -287.387973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.387973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.912305 (E_RNA) where: Base-Base interactions energy: -197.384 where: short stacking energy: -77.997 Base-Backbone interact. energy: -0.252 local terms energy: -92.923420 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -19.131 flat angles C4'-P-C4' energy: -22.131 flat angles P-C4'-P energy: -12.912 tors. eta vs tors. theta energy: -15.169 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.647 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -229.559860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.559860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.582046 (E_RNA) where: Base-Base interactions energy: -155.223 where: short stacking energy: -78.742 Base-Backbone interact. energy: -0.493 local terms energy: -84.512614 where: bonds (distance) C4'-P energy: -16.871 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -16.604 flat angles P-C4'-P energy: -13.850 tors. eta vs tors. theta energy: -11.299 Dist. restrs. and SS energy: 8.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.646 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -243.812278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.812278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.034254 (E_RNA) where: Base-Base interactions energy: -157.147 where: short stacking energy: -63.093 Base-Backbone interact. energy: 1.257 local terms energy: -89.771350 where: bonds (distance) C4'-P energy: -19.454 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -19.025 flat angles P-C4'-P energy: -14.999 tors. eta vs tors. theta energy: -9.924 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.627 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -151.730391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.730391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.287096 (E_RNA) where: Base-Base interactions energy: -90.662 where: short stacking energy: -35.751 Base-Backbone interact. energy: 0.891 local terms energy: -70.516672 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -24.644 flat angles C4'-P-C4' energy: -14.239 flat angles P-C4'-P energy: -2.321 tors. eta vs tors. theta energy: -7.827 Dist. restrs. and SS energy: 8.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -375.560728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.560728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.684927 (E_RNA) where: Base-Base interactions energy: -254.482 where: short stacking energy: -116.021 Base-Backbone interact. energy: -0.578 local terms energy: -120.625460 where: bonds (distance) C4'-P energy: -22.154 bonds (distance) P-C4' energy: -29.610 flat angles C4'-P-C4' energy: -26.046 flat angles P-C4'-P energy: -18.397 tors. eta vs tors. theta energy: -24.419 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -336.422585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.422585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.873875 (E_RNA) where: Base-Base interactions energy: -223.181 where: short stacking energy: -103.468 Base-Backbone interact. energy: -0.107 local terms energy: -121.979975 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -24.006 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -23.513 Dist. restrs. and SS energy: 6.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.394 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -300.532345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.532345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.843930 (E_RNA) where: Base-Base interactions energy: -199.270 where: short stacking energy: -67.454 Base-Backbone interact. energy: -0.039 local terms energy: -101.535235 where: bonds (distance) C4'-P energy: -28.712 bonds (distance) P-C4' energy: -31.503 flat angles C4'-P-C4' energy: -23.224 flat angles P-C4'-P energy: -10.383 tors. eta vs tors. theta energy: -7.714 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -271.685258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.685258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.443879 (E_RNA) where: Base-Base interactions energy: -186.912 where: short stacking energy: -79.764 Base-Backbone interact. energy: -0.806 local terms energy: -85.726472 where: bonds (distance) C4'-P energy: -13.460 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -18.342 flat angles P-C4'-P energy: -12.310 tors. eta vs tors. theta energy: -14.257 Dist. restrs. and SS energy: 1.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -263.935741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.935741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.826009 (E_RNA) where: Base-Base interactions energy: -179.011 where: short stacking energy: -69.547 Base-Backbone interact. energy: -0.516 local terms energy: -87.298757 where: bonds (distance) C4'-P energy: -20.219 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -23.152 flat angles P-C4'-P energy: -13.089 tors. eta vs tors. theta energy: -5.972 Dist. restrs. and SS energy: 2.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -318.391593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.391593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.857308 (E_RNA) where: Base-Base interactions energy: -215.408 where: short stacking energy: -87.248 Base-Backbone interact. energy: -0.801 local terms energy: -104.101007 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -27.675 flat angles C4'-P-C4' energy: -25.184 flat angles P-C4'-P energy: -11.666 tors. eta vs tors. theta energy: -16.016 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.452 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -285.454688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.454688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.616876 (E_RNA) where: Base-Base interactions energy: -191.885 where: short stacking energy: -77.717 Base-Backbone interact. energy: -0.523 local terms energy: -99.081573 where: bonds (distance) C4'-P energy: -24.344 bonds (distance) P-C4' energy: -27.123 flat angles C4'-P-C4' energy: -18.105 flat angles P-C4'-P energy: -12.715 tors. eta vs tors. theta energy: -16.796 Dist. restrs. and SS energy: 5.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.873 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -269.797153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.797153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.358584 (E_RNA) where: Base-Base interactions energy: -173.995 where: short stacking energy: -70.776 Base-Backbone interact. energy: -0.378 local terms energy: -96.985774 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -22.959 flat angles P-C4'-P energy: -12.845 tors. eta vs tors. theta energy: -7.820 Dist. restrs. and SS energy: 1.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -232.077496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.077496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.230989 (E_RNA) where: Base-Base interactions energy: -156.749 where: short stacking energy: -59.370 Base-Backbone interact. energy: -0.228 local terms energy: -84.228050 where: bonds (distance) C4'-P energy: -20.072 bonds (distance) P-C4' energy: -22.250 flat angles C4'-P-C4' energy: -21.264 flat angles P-C4'-P energy: -13.060 tors. eta vs tors. theta energy: -7.582 Dist. restrs. and SS energy: 7.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.974 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -147.469624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.469624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.015193 (E_RNA) where: Base-Base interactions energy: -92.710 where: short stacking energy: -47.506 Base-Backbone interact. energy: -0.595 local terms energy: -70.710622 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -23.960 flat angles C4'-P-C4' energy: -11.156 flat angles P-C4'-P energy: -7.689 tors. eta vs tors. theta energy: -6.511 Dist. restrs. and SS energy: 16.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -384.174327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.174327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.246895 (E_RNA) where: Base-Base interactions energy: -262.267 where: short stacking energy: -124.498 Base-Backbone interact. energy: -0.870 local terms energy: -121.931450 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -22.311 flat angles C4'-P-C4' energy: -27.023 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -27.584 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.821 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -342.633973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.633973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.785545 (E_RNA) where: Base-Base interactions energy: -227.841 where: short stacking energy: -107.829 Base-Backbone interact. energy: -0.054 local terms energy: -123.037377 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -24.870 flat angles P-C4'-P energy: -18.976 tors. eta vs tors. theta energy: -32.263 Dist. restrs. and SS energy: 6.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.147 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -291.311187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.311187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.285214 (E_RNA) where: Base-Base interactions energy: -187.872 where: short stacking energy: -74.394 Base-Backbone interact. energy: -0.187 local terms energy: -105.226268 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -23.900 flat angles C4'-P-C4' energy: -21.950 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -14.033 Dist. restrs. and SS energy: 1.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -310.215998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.215998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.486476 (E_RNA) where: Base-Base interactions energy: -204.304 where: short stacking energy: -81.157 Base-Backbone interact. energy: 1.616 local terms energy: -107.799056 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -28.387 flat angles C4'-P-C4' energy: -27.827 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -13.412 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -316.777547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.777547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.548278 (E_RNA) where: Base-Base interactions energy: -214.625 where: short stacking energy: -85.309 Base-Backbone interact. energy: -0.243 local terms energy: -104.131021 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -25.559 flat angles C4'-P-C4' energy: -23.563 flat angles P-C4'-P energy: -12.514 tors. eta vs tors. theta energy: -15.469 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.450 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -272.943794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.943794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.122133 (E_RNA) where: Base-Base interactions energy: -181.520 where: short stacking energy: -71.406 Base-Backbone interact. energy: 2.058 local terms energy: -93.660380 where: bonds (distance) C4'-P energy: -18.747 bonds (distance) P-C4' energy: -26.065 flat angles C4'-P-C4' energy: -19.304 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -11.070 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -278.977049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.977049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.982365 (E_RNA) where: Base-Base interactions energy: -183.063 where: short stacking energy: -80.640 Base-Backbone interact. energy: 1.546 local terms energy: -106.839376 where: bonds (distance) C4'-P energy: -31.166 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -15.121 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -14.490 Dist. restrs. and SS energy: 6.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.374 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -275.473636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.473636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.559706 (E_RNA) where: Base-Base interactions energy: -170.569 where: short stacking energy: -70.489 Base-Backbone interact. energy: -1.283 local terms energy: -104.707966 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -28.437 flat angles C4'-P-C4' energy: -21.967 flat angles P-C4'-P energy: -16.689 tors. eta vs tors. theta energy: -14.641 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -239.274342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.274342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.457361 (E_RNA) where: Base-Base interactions energy: -164.146 where: short stacking energy: -65.451 Base-Backbone interact. energy: -0.197 local terms energy: -83.216449 where: bonds (distance) C4'-P energy: -20.265 bonds (distance) P-C4' energy: -20.935 flat angles C4'-P-C4' energy: -16.963 flat angles P-C4'-P energy: -16.010 tors. eta vs tors. theta energy: -9.043 Dist. restrs. and SS energy: 6.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.102 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -163.725507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.725507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.208412 (E_RNA) where: Base-Base interactions energy: -99.125 where: short stacking energy: -42.251 Base-Backbone interact. energy: 0.393 local terms energy: -78.476640 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -18.160 flat angles C4'-P-C4' energy: -14.767 flat angles P-C4'-P energy: -10.279 tors. eta vs tors. theta energy: -13.441 Dist. restrs. and SS energy: 13.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -375.079959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.079959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.553628 (E_RNA) where: Base-Base interactions energy: -263.251 where: short stacking energy: -125.300 Base-Backbone interact. energy: 0.503 local terms energy: -112.805802 where: bonds (distance) C4'-P energy: -22.655 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -26.392 flat angles P-C4'-P energy: -17.483 tors. eta vs tors. theta energy: -22.802 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -338.579517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.579517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.518973 (E_RNA) where: Base-Base interactions energy: -224.598 where: short stacking energy: -105.454 Base-Backbone interact. energy: 0.441 local terms energy: -123.051937 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -23.496 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -26.998 Dist. restrs. and SS energy: 6.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.690 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -302.783888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.783888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.885342 (E_RNA) where: Base-Base interactions energy: -198.796 where: short stacking energy: -80.648 Base-Backbone interact. energy: -0.560 local terms energy: -104.529552 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -25.994 flat angles P-C4'-P energy: -11.333 tors. eta vs tors. theta energy: -17.562 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -314.184147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.184147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.665880 (E_RNA) where: Base-Base interactions energy: -209.573 where: short stacking energy: -87.035 Base-Backbone interact. energy: -0.985 local terms energy: -104.359845 where: bonds (distance) C4'-P energy: -17.591 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -18.889 tors. eta vs tors. theta energy: -18.026 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -307.969183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.969183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.299849 (E_RNA) where: Base-Base interactions energy: -205.369 where: short stacking energy: -81.276 Base-Backbone interact. energy: -0.845 local terms energy: -102.085609 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -25.349 flat angles P-C4'-P energy: -6.821 tors. eta vs tors. theta energy: -15.040 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -288.168975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.168975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.960836 (E_RNA) where: Base-Base interactions energy: -193.023 where: short stacking energy: -84.432 Base-Backbone interact. energy: -0.288 local terms energy: -102.100830 where: bonds (distance) C4'-P energy: -29.813 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -21.707 flat angles P-C4'-P energy: -11.665 tors. eta vs tors. theta energy: -13.172 Dist. restrs. and SS energy: 6.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -261.578374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.578374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.400982 (E_RNA) where: Base-Base interactions energy: -167.610 where: short stacking energy: -68.949 Base-Backbone interact. energy: -0.637 local terms energy: -95.153489 where: bonds (distance) C4'-P energy: -22.743 bonds (distance) P-C4' energy: -29.855 flat angles C4'-P-C4' energy: -21.794 flat angles P-C4'-P energy: -11.640 tors. eta vs tors. theta energy: -9.121 Dist. restrs. and SS energy: 1.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -291.596700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.596700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.660285 (E_RNA) where: Base-Base interactions energy: -199.122 where: short stacking energy: -74.375 Base-Backbone interact. energy: -1.017 local terms energy: -92.237713 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -15.815 flat angles P-C4'-P energy: -14.680 tors. eta vs tors. theta energy: -14.152 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.716 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -258.770084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.770084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.132811 (E_RNA) where: Base-Base interactions energy: -168.868 where: short stacking energy: -69.345 Base-Backbone interact. energy: -0.062 local terms energy: -96.360505 where: bonds (distance) C4'-P energy: -24.195 bonds (distance) P-C4' energy: -18.298 flat angles C4'-P-C4' energy: -22.022 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: -14.832 Dist. restrs. and SS energy: 5.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.157 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -175.274219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.274219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.659406 (E_RNA) where: Base-Base interactions energy: -109.999 where: short stacking energy: -49.806 Base-Backbone interact. energy: -0.018 local terms energy: -77.642379 where: bonds (distance) C4'-P energy: -26.799 bonds (distance) P-C4' energy: -18.979 flat angles C4'-P-C4' energy: -15.220 flat angles P-C4'-P energy: -7.716 tors. eta vs tors. theta energy: -8.927 Dist. restrs. and SS energy: 12.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -365.167335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.167335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.310669 (E_RNA) where: Base-Base interactions energy: -244.137 where: short stacking energy: -111.470 Base-Backbone interact. energy: -2.035 local terms energy: -121.555104 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -29.193 flat angles C4'-P-C4' energy: -25.766 flat angles P-C4'-P energy: -15.487 tors. eta vs tors. theta energy: -25.532 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.416 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -321.761664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.761664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.777651 (E_RNA) where: Base-Base interactions energy: -225.446 where: short stacking energy: -111.658 Base-Backbone interact. energy: -0.048 local terms energy: -106.406518 where: bonds (distance) C4'-P energy: -19.430 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -25.162 flat angles P-C4'-P energy: -14.493 tors. eta vs tors. theta energy: -21.841 Dist. restrs. and SS energy: 9.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.123 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -341.496298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.496298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.641242 (E_RNA) where: Base-Base interactions energy: -219.724 where: short stacking energy: -94.587 Base-Backbone interact. energy: -0.612 local terms energy: -121.878708 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -26.066 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -20.395 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -297.503464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.503464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.240610 (E_RNA) where: Base-Base interactions energy: -197.897 where: short stacking energy: -78.426 Base-Backbone interact. energy: -0.416 local terms energy: -100.928278 where: bonds (distance) C4'-P energy: -20.220 bonds (distance) P-C4' energy: -29.910 flat angles C4'-P-C4' energy: -24.486 flat angles P-C4'-P energy: -14.695 tors. eta vs tors. theta energy: -11.618 Dist. restrs. and SS energy: 1.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -292.928699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.928699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.065929 (E_RNA) where: Base-Base interactions energy: -200.401 where: short stacking energy: -76.243 Base-Backbone interact. energy: -0.919 local terms energy: -91.745867 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -23.985 flat angles P-C4'-P energy: -15.781 tors. eta vs tors. theta energy: -5.693 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -301.188664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.188664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.815436 (E_RNA) where: Base-Base interactions energy: -199.887 where: short stacking energy: -83.902 Base-Backbone interact. energy: -0.274 local terms energy: -108.621836 where: bonds (distance) C4'-P energy: -19.881 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -29.420 flat angles P-C4'-P energy: -14.208 tors. eta vs tors. theta energy: -19.034 Dist. restrs. and SS energy: 6.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.967 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -293.142098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.142098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.620838 (E_RNA) where: Base-Base interactions energy: -199.101 where: short stacking energy: -72.421 Base-Backbone interact. energy: -0.198 local terms energy: -94.873556 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -30.292 flat angles C4'-P-C4' energy: -23.420 flat angles P-C4'-P energy: -10.601 tors. eta vs tors. theta energy: -7.633 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -272.648973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.648973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.706388 (E_RNA) where: Base-Base interactions energy: -181.851 where: short stacking energy: -68.845 Base-Backbone interact. energy: -1.063 local terms energy: -90.792205 where: bonds (distance) C4'-P energy: -16.930 bonds (distance) P-C4' energy: -20.748 flat angles C4'-P-C4' energy: -22.346 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -10.794 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -243.260123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.260123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.446643 (E_RNA) where: Base-Base interactions energy: -163.947 where: short stacking energy: -70.506 Base-Backbone interact. energy: -0.256 local terms energy: -86.286299 where: bonds (distance) C4'-P energy: -19.465 bonds (distance) P-C4' energy: -20.301 flat angles C4'-P-C4' energy: -21.462 flat angles P-C4'-P energy: -9.156 tors. eta vs tors. theta energy: -15.902 Dist. restrs. and SS energy: 5.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.043 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -167.245198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.245198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.706585 (E_RNA) where: Base-Base interactions energy: -99.268 where: short stacking energy: -46.268 Base-Backbone interact. energy: -0.313 local terms energy: -80.125724 where: bonds (distance) C4'-P energy: -16.444 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -19.817 flat angles P-C4'-P energy: -12.181 tors. eta vs tors. theta energy: -4.419 Dist. restrs. and SS energy: 12.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -380.951418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.951418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.698767 (E_RNA) where: Base-Base interactions energy: -258.054 where: short stacking energy: -121.907 Base-Backbone interact. energy: -1.851 local terms energy: -121.793345 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -26.153 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -342.770563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.770563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.444901 (E_RNA) where: Base-Base interactions energy: -222.456 where: short stacking energy: -86.421 Base-Backbone interact. energy: -0.361 local terms energy: -120.627188 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -26.052 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -19.109 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -316.174686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.174686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.018971 (E_RNA) where: Base-Base interactions energy: -212.666 where: short stacking energy: -89.211 Base-Backbone interact. energy: -0.795 local terms energy: -107.691697 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -14.876 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: -19.484 Dist. restrs. and SS energy: 4.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -296.848053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.848053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.912080 (E_RNA) where: Base-Base interactions energy: -202.490 where: short stacking energy: -94.076 Base-Backbone interact. energy: -0.392 local terms energy: -96.030899 where: bonds (distance) C4'-P energy: -17.905 bonds (distance) P-C4' energy: -22.710 flat angles C4'-P-C4' energy: -26.558 flat angles P-C4'-P energy: -16.474 tors. eta vs tors. theta energy: -12.383 Dist. restrs. and SS energy: 2.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -303.759250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.759250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.109873 (E_RNA) where: Base-Base interactions energy: -196.048 where: short stacking energy: -79.325 Base-Backbone interact. energy: -0.468 local terms energy: -107.594122 where: bonds (distance) C4'-P energy: -29.436 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -24.499 flat angles P-C4'-P energy: -12.764 tors. eta vs tors. theta energy: -11.238 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -309.816413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.816413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.889481 (E_RNA) where: Base-Base interactions energy: -211.412 where: short stacking energy: -83.357 Base-Backbone interact. energy: -0.369 local terms energy: -99.535267 where: bonds (distance) C4'-P energy: -17.923 bonds (distance) P-C4' energy: -21.798 flat angles C4'-P-C4' energy: -23.991 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -14.470 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.428 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -289.893529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.893529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.761637 (E_RNA) where: Base-Base interactions energy: -196.324 where: short stacking energy: -83.991 Base-Backbone interact. energy: -0.118 local terms energy: -99.854088 where: bonds (distance) C4'-P energy: -22.042 bonds (distance) P-C4' energy: -26.486 flat angles C4'-P-C4' energy: -20.143 flat angles P-C4'-P energy: -12.844 tors. eta vs tors. theta energy: -18.339 Dist. restrs. and SS energy: 5.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -289.457406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.457406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.452947 (E_RNA) where: Base-Base interactions energy: -197.442 where: short stacking energy: -83.748 Base-Backbone interact. energy: -0.318 local terms energy: -92.693066 where: bonds (distance) C4'-P energy: -22.183 bonds (distance) P-C4' energy: -21.571 flat angles C4'-P-C4' energy: -25.713 flat angles P-C4'-P energy: -13.383 tors. eta vs tors. theta energy: -9.843 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -229.356032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.356032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.767758 (E_RNA) where: Base-Base interactions energy: -149.817 where: short stacking energy: -62.912 Base-Backbone interact. energy: -0.420 local terms energy: -88.530522 where: bonds (distance) C4'-P energy: -20.309 bonds (distance) P-C4' energy: -30.252 flat angles C4'-P-C4' energy: -19.966 flat angles P-C4'-P energy: -10.357 tors. eta vs tors. theta energy: -7.646 Dist. restrs. and SS energy: 9.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -157.663480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.663480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.575583 (E_RNA) where: Base-Base interactions energy: -91.847 where: short stacking energy: -43.192 Base-Backbone interact. energy: -1.146 local terms energy: -82.582162 where: bonds (distance) C4'-P energy: -19.584 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -26.847 flat angles P-C4'-P energy: -3.091 tors. eta vs tors. theta energy: -8.122 Dist. restrs. and SS energy: 17.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -376.354815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.354815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.566428 (E_RNA) where: Base-Base interactions energy: -256.364 where: short stacking energy: -116.044 Base-Backbone interact. energy: -2.055 local terms energy: -118.147888 where: bonds (distance) C4'-P energy: -21.244 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -23.447 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -27.378 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -352.120505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.120505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.373203 (E_RNA) where: Base-Base interactions energy: -238.666 where: short stacking energy: -109.413 Base-Backbone interact. energy: -0.303 local terms energy: -115.929192 where: bonds (distance) C4'-P energy: -23.222 bonds (distance) P-C4' energy: -19.744 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -24.303 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.526 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -312.810943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.810943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.766980 (E_RNA) where: Base-Base interactions energy: -207.331 where: short stacking energy: -100.622 Base-Backbone interact. energy: -0.065 local terms energy: -112.951057 where: bonds (distance) C4'-P energy: -25.992 bonds (distance) P-C4' energy: -24.046 flat angles C4'-P-C4' energy: -23.878 flat angles P-C4'-P energy: -18.816 tors. eta vs tors. theta energy: -20.219 Dist. restrs. and SS energy: 5.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.580 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -284.549144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.549144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.669822 (E_RNA) where: Base-Base interactions energy: -187.317 where: short stacking energy: -79.394 Base-Backbone interact. energy: -0.381 local terms energy: -99.971848 where: bonds (distance) C4'-P energy: -15.247 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -24.704 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: -14.608 Dist. restrs. and SS energy: 3.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -314.082408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.082408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.403598 (E_RNA) where: Base-Base interactions energy: -204.554 where: short stacking energy: -86.450 Base-Backbone interact. energy: -0.236 local terms energy: -110.808937 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -23.588 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -17.124 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.195 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -273.765831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.765831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.860185 (E_RNA) where: Base-Base interactions energy: -180.907 where: short stacking energy: -67.750 Base-Backbone interact. energy: -0.135 local terms energy: -92.817858 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -24.822 flat angles C4'-P-C4' energy: -20.474 flat angles P-C4'-P energy: -16.995 tors. eta vs tors. theta energy: -9.355 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -297.721310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.721310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.392452 (E_RNA) where: Base-Base interactions energy: -200.714 where: short stacking energy: -90.690 Base-Backbone interact. energy: -0.347 local terms energy: -103.330917 where: bonds (distance) C4'-P energy: -18.792 bonds (distance) P-C4' energy: -23.864 flat angles C4'-P-C4' energy: -18.770 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -20.555 Dist. restrs. and SS energy: 6.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -280.593730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.593730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.320783 (E_RNA) where: Base-Base interactions energy: -200.072 where: short stacking energy: -79.626 Base-Backbone interact. energy: -0.118 local terms energy: -81.131020 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -14.855 flat angles P-C4'-P energy: -8.807 tors. eta vs tors. theta energy: -10.332 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -155.826211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.826211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.249145 (E_RNA) where: Base-Base interactions energy: -103.298 where: short stacking energy: -48.750 Base-Backbone interact. energy: 0.159 local terms energy: -65.110970 where: bonds (distance) C4'-P energy: -15.559 bonds (distance) P-C4' energy: -21.359 flat angles C4'-P-C4' energy: -11.644 flat angles P-C4'-P energy: -8.699 tors. eta vs tors. theta energy: -7.850 Dist. restrs. and SS energy: 12.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -207.003201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.003201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.063710 (E_RNA) where: Base-Base interactions energy: -139.531 where: short stacking energy: -62.880 Base-Backbone interact. energy: -0.227 local terms energy: -74.681551 where: bonds (distance) C4'-P energy: -19.697 bonds (distance) P-C4' energy: -21.945 flat angles C4'-P-C4' energy: -16.561 flat angles P-C4'-P energy: -10.149 tors. eta vs tors. theta energy: -6.330 Dist. restrs. and SS energy: 7.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -383.936109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.936109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.359027 (E_RNA) where: Base-Base interactions energy: -260.395 where: short stacking energy: -125.613 Base-Backbone interact. energy: -0.777 local terms energy: -123.186734 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -24.126 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -15.826 tors. eta vs tors. theta energy: -29.330 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -353.809033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.809033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.040081 (E_RNA) where: Base-Base interactions energy: -233.911 where: short stacking energy: -100.267 Base-Backbone interact. energy: -0.534 local terms energy: -119.594722 where: bonds (distance) C4'-P energy: -25.496 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -25.934 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -338.410584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.410584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.665332 (E_RNA) where: Base-Base interactions energy: -223.848 where: short stacking energy: -112.954 Base-Backbone interact. energy: -0.098 local terms energy: -122.969195 where: bonds (distance) C4'-P energy: -25.057 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -25.033 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -25.121 Dist. restrs. and SS energy: 7.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.250 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -341.807822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.807822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.807822 (E_RNA) where: Base-Base interactions energy: -233.958 where: short stacking energy: -101.628 Base-Backbone interact. energy: -1.356 local terms energy: -108.040258 where: bonds (distance) C4'-P energy: -19.505 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -22.059 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -19.792 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.547 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -286.247931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.247931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.892800 (E_RNA) where: Base-Base interactions energy: -184.044 where: short stacking energy: -79.769 Base-Backbone interact. energy: -0.404 local terms energy: -103.444565 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -22.968 flat angles P-C4'-P energy: -12.516 tors. eta vs tors. theta energy: -13.597 Dist. restrs. and SS energy: 1.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -288.059431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.059431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.315018 (E_RNA) where: Base-Base interactions energy: -200.843 where: short stacking energy: -74.640 Base-Backbone interact. energy: -0.666 local terms energy: -93.948308 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -19.720 flat angles P-C4'-P energy: -15.806 tors. eta vs tors. theta energy: -13.008 Dist. restrs. and SS energy: 7.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -266.177274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.177274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.400676 (E_RNA) where: Base-Base interactions energy: -184.602 where: short stacking energy: -61.856 Base-Backbone interact. energy: 0.118 local terms energy: -81.916550 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -12.759 flat angles C4'-P-C4' energy: -22.888 flat angles P-C4'-P energy: -14.493 tors. eta vs tors. theta energy: -6.746 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -308.998242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.998242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.146936 (E_RNA) where: Base-Base interactions energy: -214.921 where: short stacking energy: -89.055 Base-Backbone interact. energy: -0.550 local terms energy: -93.676490 where: bonds (distance) C4'-P energy: -25.061 bonds (distance) P-C4' energy: -20.854 flat angles C4'-P-C4' energy: -22.097 flat angles P-C4'-P energy: -12.204 tors. eta vs tors. theta energy: -13.460 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -185.095853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.095853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.172552 (E_RNA) where: Base-Base interactions energy: -115.918 where: short stacking energy: -53.295 Base-Backbone interact. energy: -0.674 local terms energy: -82.580302 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -23.531 flat angles C4'-P-C4' energy: -21.765 flat angles P-C4'-P energy: -7.669 tors. eta vs tors. theta energy: -5.994 Dist. restrs. and SS energy: 14.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -213.053854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.053854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.529841 (E_RNA) where: Base-Base interactions energy: -129.404 where: short stacking energy: -49.156 Base-Backbone interact. energy: -0.253 local terms energy: -88.164909 where: bonds (distance) C4'-P energy: -20.036 bonds (distance) P-C4' energy: -29.446 flat angles C4'-P-C4' energy: -21.091 flat angles P-C4'-P energy: -12.018 tors. eta vs tors. theta energy: -5.573 Dist. restrs. and SS energy: 4.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -390.776015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.776015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.979144 (E_RNA) where: Base-Base interactions energy: -266.525 where: short stacking energy: -131.306 Base-Backbone interact. energy: -1.377 local terms energy: -123.077573 where: bonds (distance) C4'-P energy: -27.499 bonds (distance) P-C4' energy: -19.144 flat angles C4'-P-C4' energy: -27.830 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -29.381 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -349.141541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.141541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.453934 (E_RNA) where: Base-Base interactions energy: -238.203 where: short stacking energy: -104.778 Base-Backbone interact. energy: 0.889 local terms energy: -112.140123 where: bonds (distance) C4'-P energy: -24.030 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -23.549 flat angles P-C4'-P energy: -14.322 tors. eta vs tors. theta energy: -24.443 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -336.391521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.391521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.740208 (E_RNA) where: Base-Base interactions energy: -226.022 where: short stacking energy: -97.683 Base-Backbone interact. energy: -0.802 local terms energy: -110.466527 where: bonds (distance) C4'-P energy: -14.726 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -25.172 flat angles P-C4'-P energy: -18.751 tors. eta vs tors. theta energy: -23.473 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.550 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -333.368991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.368991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.066999 (E_RNA) where: Base-Base interactions energy: -230.143 where: short stacking energy: -110.822 Base-Backbone interact. energy: -0.865 local terms energy: -110.851802 where: bonds (distance) C4'-P energy: -18.917 bonds (distance) P-C4' energy: -20.318 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -16.388 tors. eta vs tors. theta energy: -27.368 Dist. restrs. and SS energy: 7.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.792 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -296.052560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.052560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.935939 (E_RNA) where: Base-Base interactions energy: -204.559 where: short stacking energy: -86.836 Base-Backbone interact. energy: -0.563 local terms energy: -98.813961 where: bonds (distance) C4'-P energy: -18.514 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -12.414 tors. eta vs tors. theta energy: -15.318 Dist. restrs. and SS energy: 7.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -272.772130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.772130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.267241 (E_RNA) where: Base-Base interactions energy: -186.935 where: short stacking energy: -76.896 Base-Backbone interact. energy: -0.555 local terms energy: -86.777026 where: bonds (distance) C4'-P energy: -21.355 bonds (distance) P-C4' energy: -19.627 flat angles C4'-P-C4' energy: -16.689 flat angles P-C4'-P energy: -15.609 tors. eta vs tors. theta energy: -13.497 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -307.607529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.607529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.716916 (E_RNA) where: Base-Base interactions energy: -211.033 where: short stacking energy: -85.172 Base-Backbone interact. energy: -0.400 local terms energy: -96.283639 where: bonds (distance) C4'-P energy: -20.017 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -18.094 flat angles P-C4'-P energy: -12.749 tors. eta vs tors. theta energy: -21.101 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -277.156906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.156906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.642558 (E_RNA) where: Base-Base interactions energy: -194.177 where: short stacking energy: -70.700 Base-Backbone interact. energy: 0.584 local terms energy: -84.049593 where: bonds (distance) C4'-P energy: -16.663 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -20.088 flat angles P-C4'-P energy: -9.923 tors. eta vs tors. theta energy: -11.649 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -226.966045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.966045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.591376 (E_RNA) where: Base-Base interactions energy: -151.897 where: short stacking energy: -75.133 Base-Backbone interact. energy: 1.164 local terms energy: -86.181965 where: bonds (distance) C4'-P energy: -14.006 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -20.797 flat angles P-C4'-P energy: -11.260 tors. eta vs tors. theta energy: -16.050 Dist. restrs. and SS energy: 8.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.324 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -163.982410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.982410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.305840 (E_RNA) where: Base-Base interactions energy: -95.854 where: short stacking energy: -53.614 Base-Backbone interact. energy: -1.399 local terms energy: -80.051937 where: bonds (distance) C4'-P energy: -21.078 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -19.002 flat angles P-C4'-P energy: -7.578 tors. eta vs tors. theta energy: -6.931 Dist. restrs. and SS energy: 13.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -398.478751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.478751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.750956 (E_RNA) where: Base-Base interactions energy: -276.235 where: short stacking energy: -131.197 Base-Backbone interact. energy: -0.677 local terms energy: -121.839319 where: bonds (distance) C4'-P energy: -18.687 bonds (distance) P-C4' energy: -22.487 flat angles C4'-P-C4' energy: -31.493 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -32.270 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -342.624736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.624736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.690714 (E_RNA) where: Base-Base interactions energy: -228.421 where: short stacking energy: -96.155 Base-Backbone interact. energy: -0.498 local terms energy: -114.418553 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -30.232 flat angles C4'-P-C4' energy: -25.137 flat angles P-C4'-P energy: -10.641 tors. eta vs tors. theta energy: -19.992 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.646 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -363.492691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.492691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.702444 (E_RNA) where: Base-Base interactions energy: -247.477 where: short stacking energy: -114.605 Base-Backbone interact. energy: -0.314 local terms energy: -115.911882 where: bonds (distance) C4'-P energy: -20.069 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -26.192 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -25.014 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -331.129095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.129095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.979614 (E_RNA) where: Base-Base interactions energy: -227.756 where: short stacking energy: -92.586 Base-Backbone interact. energy: -1.858 local terms energy: -108.364884 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -24.103 flat angles P-C4'-P energy: -16.446 tors. eta vs tors. theta energy: -19.454 Dist. restrs. and SS energy: 6.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -320.962596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.962596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.642950 (E_RNA) where: Base-Base interactions energy: -216.823 where: short stacking energy: -104.107 Base-Backbone interact. energy: -1.301 local terms energy: -112.446861 where: bonds (distance) C4'-P energy: -20.025 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -14.571 tors. eta vs tors. theta energy: -25.251 Dist. restrs. and SS energy: 6.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.928 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -306.422592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.422592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.957145 (E_RNA) where: Base-Base interactions energy: -204.573 where: short stacking energy: -85.517 Base-Backbone interact. energy: -0.456 local terms energy: -104.194138 where: bonds (distance) C4'-P energy: -26.509 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -27.145 flat angles P-C4'-P energy: -13.306 tors. eta vs tors. theta energy: -14.473 Dist. restrs. and SS energy: 2.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -281.890333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.890333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.229432 (E_RNA) where: Base-Base interactions energy: -181.872 where: short stacking energy: -73.952 Base-Backbone interact. energy: -0.170 local terms energy: -102.187370 where: bonds (distance) C4'-P energy: -27.297 bonds (distance) P-C4' energy: -22.684 flat angles C4'-P-C4' energy: -27.090 flat angles P-C4'-P energy: -11.141 tors. eta vs tors. theta energy: -13.976 Dist. restrs. and SS energy: 2.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -226.976831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.976831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.300937 (E_RNA) where: Base-Base interactions energy: -149.360 where: short stacking energy: -69.792 Base-Backbone interact. energy: -0.402 local terms energy: -83.867907 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -17.312 flat angles P-C4'-P energy: -11.433 tors. eta vs tors. theta energy: -12.566 Dist. restrs. and SS energy: 6.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -272.231214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.231214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.663287 (E_RNA) where: Base-Base interactions energy: -195.848 where: short stacking energy: -71.400 Base-Backbone interact. energy: 0.332 local terms energy: -77.147708 where: bonds (distance) C4'-P energy: -13.366 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -22.605 flat angles P-C4'-P energy: -8.100 tors. eta vs tors. theta energy: -6.273 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -161.911384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.911384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.241424 (E_RNA) where: Base-Base interactions energy: -96.359 where: short stacking energy: -34.672 Base-Backbone interact. energy: 1.485 local terms energy: -75.367352 where: bonds (distance) C4'-P energy: -19.576 bonds (distance) P-C4' energy: -24.109 flat angles C4'-P-C4' energy: -15.331 flat angles P-C4'-P energy: -14.115 tors. eta vs tors. theta energy: -2.236 Dist. restrs. and SS energy: 8.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -409.012738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.012738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.025357 (E_RNA) where: Base-Base interactions energy: -284.697 where: short stacking energy: -134.257 Base-Backbone interact. energy: -0.411 local terms energy: -123.917197 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -22.343 flat angles C4'-P-C4' energy: -26.049 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -28.869 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -341.703453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.703453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.842033 (E_RNA) where: Base-Base interactions energy: -237.942 where: short stacking energy: -97.570 Base-Backbone interact. energy: -0.459 local terms energy: -105.344453 where: bonds (distance) C4'-P energy: -19.922 bonds (distance) P-C4' energy: -27.060 flat angles C4'-P-C4' energy: -21.554 flat angles P-C4'-P energy: -16.976 tors. eta vs tors. theta energy: -19.832 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.903 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -322.427152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.427152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.588348 (E_RNA) where: Base-Base interactions energy: -226.859 where: short stacking energy: -86.719 Base-Backbone interact. energy: -1.605 local terms energy: -100.124984 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -21.729 flat angles P-C4'-P energy: -16.477 tors. eta vs tors. theta energy: -14.108 Dist. restrs. and SS energy: 6.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -360.488125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.488125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.953046 (E_RNA) where: Base-Base interactions energy: -237.290 where: short stacking energy: -104.927 Base-Backbone interact. energy: -0.015 local terms energy: -123.648125 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -28.874 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -20.766 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -299.445394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.445394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.180583 (E_RNA) where: Base-Base interactions energy: -212.878 where: short stacking energy: -100.833 Base-Backbone interact. energy: -0.331 local terms energy: -94.098989 where: bonds (distance) C4'-P energy: -13.789 bonds (distance) P-C4' energy: -28.320 flat angles C4'-P-C4' energy: -20.677 flat angles P-C4'-P energy: -12.198 tors. eta vs tors. theta energy: -19.115 Dist. restrs. and SS energy: 6.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.127 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -295.588401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.588401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.601662 (E_RNA) where: Base-Base interactions energy: -196.858 where: short stacking energy: -77.426 Base-Backbone interact. energy: -0.118 local terms energy: -101.625558 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -19.853 flat angles P-C4'-P energy: -14.707 tors. eta vs tors. theta energy: -13.409 Dist. restrs. and SS energy: 3.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -284.260823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.260823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.363613 (E_RNA) where: Base-Base interactions energy: -202.144 where: short stacking energy: -86.162 Base-Backbone interact. energy: -0.238 local terms energy: -85.103017 where: bonds (distance) C4'-P energy: -16.313 bonds (distance) P-C4' energy: -25.243 flat angles C4'-P-C4' energy: -13.924 flat angles P-C4'-P energy: -13.793 tors. eta vs tors. theta energy: -15.829 Dist. restrs. and SS energy: 2.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.121 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -220.520039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.520039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.629184 (E_RNA) where: Base-Base interactions energy: -140.638 where: short stacking energy: -75.481 Base-Backbone interact. energy: -0.095 local terms energy: -96.981970 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -19.649 flat angles P-C4'-P energy: -13.343 tors. eta vs tors. theta energy: -14.350 Dist. restrs. and SS energy: 16.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.085 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -288.372124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.372124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.608321 (E_RNA) where: Base-Base interactions energy: -204.848 where: short stacking energy: -74.865 Base-Backbone interact. energy: -0.912 local terms energy: -83.510004 where: bonds (distance) C4'-P energy: -16.962 bonds (distance) P-C4' energy: -23.244 flat angles C4'-P-C4' energy: -19.167 flat angles P-C4'-P energy: -11.486 tors. eta vs tors. theta energy: -12.650 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.662 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -188.168142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.168142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.163977 (E_RNA) where: Base-Base interactions energy: -120.707 where: short stacking energy: -52.051 Base-Backbone interact. energy: -0.320 local terms energy: -74.191904 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -17.263 flat angles C4'-P-C4' energy: -23.159 flat angles P-C4'-P energy: -13.212 tors. eta vs tors. theta energy: 0.316 Dist. restrs. and SS energy: 5.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.055 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -382.803883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.803883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.935778 (E_RNA) where: Base-Base interactions energy: -255.095 where: short stacking energy: -120.981 Base-Backbone interact. energy: -1.030 local terms energy: -126.811131 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -29.850 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -336.360307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.360307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.494318 (E_RNA) where: Base-Base interactions energy: -222.787 where: short stacking energy: -93.513 Base-Backbone interact. energy: -0.499 local terms energy: -115.641266 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -24.047 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -16.978 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.432 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -312.034457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.034457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.629955 (E_RNA) where: Base-Base interactions energy: -216.103 where: short stacking energy: -98.921 Base-Backbone interact. energy: -0.206 local terms energy: -101.320441 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -26.196 flat angles P-C4'-P energy: -11.076 tors. eta vs tors. theta energy: -14.916 Dist. restrs. and SS energy: 5.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -314.562213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.562213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.171806 (E_RNA) where: Base-Base interactions energy: -210.042 where: short stacking energy: -96.066 Base-Backbone interact. energy: -0.162 local terms energy: -112.272085 where: bonds (distance) C4'-P energy: -26.291 bonds (distance) P-C4' energy: -22.379 flat angles C4'-P-C4' energy: -25.112 flat angles P-C4'-P energy: -17.992 tors. eta vs tors. theta energy: -20.499 Dist. restrs. and SS energy: 6.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.304 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -321.512503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.512503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.059250 (E_RNA) where: Base-Base interactions energy: -222.477 where: short stacking energy: -84.087 Base-Backbone interact. energy: -1.020 local terms energy: -98.562422 where: bonds (distance) C4'-P energy: -23.926 bonds (distance) P-C4' energy: -16.167 flat angles C4'-P-C4' energy: -26.920 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -13.484 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -313.928453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.928453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.468638 (E_RNA) where: Base-Base interactions energy: -214.529 where: short stacking energy: -91.085 Base-Backbone interact. energy: -0.809 local terms energy: -99.130097 where: bonds (distance) C4'-P energy: -19.082 bonds (distance) P-C4' energy: -24.522 flat angles C4'-P-C4' energy: -22.355 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: -16.091 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -292.667770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.667770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.674331 (E_RNA) where: Base-Base interactions energy: -198.206 where: short stacking energy: -83.671 Base-Backbone interact. energy: -0.093 local terms energy: -97.374904 where: bonds (distance) C4'-P energy: -16.499 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -21.802 flat angles P-C4'-P energy: -11.945 tors. eta vs tors. theta energy: -19.188 Dist. restrs. and SS energy: 3.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -285.050483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.050483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.641250 (E_RNA) where: Base-Base interactions energy: -199.435 where: short stacking energy: -76.834 Base-Backbone interact. energy: -0.722 local terms energy: -85.484348 where: bonds (distance) C4'-P energy: -14.309 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -17.964 flat angles P-C4'-P energy: -14.407 tors. eta vs tors. theta energy: -13.374 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -235.239370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.239370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.110425 (E_RNA) where: Base-Base interactions energy: -147.118 where: short stacking energy: -65.460 Base-Backbone interact. energy: -0.761 local terms energy: -93.588579 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -23.071 flat angles P-C4'-P energy: -13.098 tors. eta vs tors. theta energy: -8.159 Dist. restrs. and SS energy: 5.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -201.937070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.937070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.842825 (E_RNA) where: Base-Base interactions energy: -130.432 where: short stacking energy: -51.817 Base-Backbone interact. energy: 0.404 local terms energy: -81.814849 where: bonds (distance) C4'-P energy: -16.605 bonds (distance) P-C4' energy: -22.250 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -12.838 tors. eta vs tors. theta energy: -3.348 Dist. restrs. and SS energy: 9.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -350.794296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.794296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.980891 (E_RNA) where: Base-Base interactions energy: -237.667 where: short stacking energy: -106.810 Base-Backbone interact. energy: -0.749 local terms energy: -114.092052 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -26.525 flat angles P-C4'-P energy: -16.144 tors. eta vs tors. theta energy: -25.385 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.527 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -366.625595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.625595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.649265 (E_RNA) where: Base-Base interactions energy: -243.886 where: short stacking energy: -109.656 Base-Backbone interact. energy: -1.107 local terms energy: -121.656412 where: bonds (distance) C4'-P energy: -24.141 bonds (distance) P-C4' energy: -23.841 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -18.233 tors. eta vs tors. theta energy: -25.936 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -318.683636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.683636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.859465 (E_RNA) where: Base-Base interactions energy: -211.388 where: short stacking energy: -94.905 Base-Backbone interact. energy: -0.246 local terms energy: -114.451895 where: bonds (distance) C4'-P energy: -22.369 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -26.760 flat angles P-C4'-P energy: -17.544 tors. eta vs tors. theta energy: -21.139 Dist. restrs. and SS energy: 7.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -305.993331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.993331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.140474 (E_RNA) where: Base-Base interactions energy: -207.232 where: short stacking energy: -83.317 Base-Backbone interact. energy: -0.362 local terms energy: -103.546810 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -25.133 flat angles P-C4'-P energy: -16.501 tors. eta vs tors. theta energy: -15.818 Dist. restrs. and SS energy: 5.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -309.757960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.757960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.198125 (E_RNA) where: Base-Base interactions energy: -211.051 where: short stacking energy: -89.133 Base-Backbone interact. energy: -0.255 local terms energy: -98.891715 where: bonds (distance) C4'-P energy: -20.850 bonds (distance) P-C4' energy: -22.069 flat angles C4'-P-C4' energy: -25.534 flat angles P-C4'-P energy: -13.998 tors. eta vs tors. theta energy: -16.442 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -331.504303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.504303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.293032 (E_RNA) where: Base-Base interactions energy: -220.276 where: short stacking energy: -92.009 Base-Backbone interact. energy: -0.401 local terms energy: -111.615493 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -14.535 tors. eta vs tors. theta energy: -18.569 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -284.690080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.690080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.322368 (E_RNA) where: Base-Base interactions energy: -193.774 where: short stacking energy: -73.924 Base-Backbone interact. energy: -0.449 local terms energy: -91.098833 where: bonds (distance) C4'-P energy: -24.344 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -22.020 flat angles P-C4'-P energy: -8.780 tors. eta vs tors. theta energy: -12.966 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -263.764245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.764245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.220779 (E_RNA) where: Base-Base interactions energy: -181.461 where: short stacking energy: -72.793 Base-Backbone interact. energy: 4.162 local terms energy: -88.230902 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -16.093 flat angles C4'-P-C4' energy: -24.017 flat angles P-C4'-P energy: -16.842 tors. eta vs tors. theta energy: -8.307 Dist. restrs. and SS energy: 1.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -217.901444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.901444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.752013 (E_RNA) where: Base-Base interactions energy: -151.292 where: short stacking energy: -68.888 Base-Backbone interact. energy: 1.541 local terms energy: -81.001107 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -23.182 flat angles P-C4'-P energy: -11.392 tors. eta vs tors. theta energy: -6.666 Dist. restrs. and SS energy: 12.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -215.803291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.803291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.871226 (E_RNA) where: Base-Base interactions energy: -138.118 where: short stacking energy: -55.948 Base-Backbone interact. energy: -0.200 local terms energy: -83.553333 where: bonds (distance) C4'-P energy: -19.794 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -15.710 flat angles P-C4'-P energy: -15.410 tors. eta vs tors. theta energy: -6.796 Dist. restrs. and SS energy: 6.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -361.208345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.208345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.336414 (E_RNA) where: Base-Base interactions energy: -235.280 where: short stacking energy: -106.351 Base-Backbone interact. energy: -1.490 local terms energy: -124.565997 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -20.129 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -377.792704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.792704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.135425 (E_RNA) where: Base-Base interactions energy: -252.272 where: short stacking energy: -115.723 Base-Backbone interact. energy: -1.890 local terms energy: -123.974006 where: bonds (distance) C4'-P energy: -29.843 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -26.082 flat angles P-C4'-P energy: -15.195 tors. eta vs tors. theta energy: -26.753 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -327.733125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.733125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.923648 (E_RNA) where: Base-Base interactions energy: -223.247 where: short stacking energy: -109.852 Base-Backbone interact. energy: -0.649 local terms energy: -112.083905 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -27.372 flat angles C4'-P-C4' energy: -25.458 flat angles P-C4'-P energy: -16.522 tors. eta vs tors. theta energy: -22.435 Dist. restrs. and SS energy: 7.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.056 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -310.176132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.176132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.596515 (E_RNA) where: Base-Base interactions energy: -203.886 where: short stacking energy: -90.517 Base-Backbone interact. energy: -0.243 local terms energy: -111.467660 where: bonds (distance) C4'-P energy: -27.511 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -22.259 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -18.026 Dist. restrs. and SS energy: 5.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -341.405655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.405655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.769493 (E_RNA) where: Base-Base interactions energy: -233.730 where: short stacking energy: -96.990 Base-Backbone interact. energy: 3.676 local terms energy: -111.715361 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -20.216 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -17.417 tors. eta vs tors. theta energy: -22.462 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -342.018055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.018055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.219402 (E_RNA) where: Base-Base interactions energy: -224.268 where: short stacking energy: -97.924 Base-Backbone interact. energy: -0.600 local terms energy: -117.351694 where: bonds (distance) C4'-P energy: -24.506 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -12.513 tors. eta vs tors. theta energy: -24.067 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -282.478714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.478714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.660580 (E_RNA) where: Base-Base interactions energy: -197.219 where: short stacking energy: -77.536 Base-Backbone interact. energy: -0.534 local terms energy: -84.908406 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -17.877 flat angles C4'-P-C4' energy: -19.038 flat angles P-C4'-P energy: -9.552 tors. eta vs tors. theta energy: -16.851 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -254.872832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.872832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.804252 (E_RNA) where: Base-Base interactions energy: -174.130 where: short stacking energy: -69.241 Base-Backbone interact. energy: -0.110 local terms energy: -85.563842 where: bonds (distance) C4'-P energy: -17.422 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -12.180 flat angles P-C4'-P energy: -11.057 tors. eta vs tors. theta energy: -17.252 Dist. restrs. and SS energy: 4.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -206.541746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.541746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.620681 (E_RNA) where: Base-Base interactions energy: -135.552 where: short stacking energy: -39.700 Base-Backbone interact. energy: -0.594 local terms energy: -76.475253 where: bonds (distance) C4'-P energy: -18.729 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -19.666 flat angles P-C4'-P energy: -7.053 tors. eta vs tors. theta energy: -6.800 Dist. restrs. and SS energy: 6.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -212.472164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.472164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.886403 (E_RNA) where: Base-Base interactions energy: -137.216 where: short stacking energy: -48.189 Base-Backbone interact. energy: -0.341 local terms energy: -79.329400 where: bonds (distance) C4'-P energy: -21.454 bonds (distance) P-C4' energy: -21.826 flat angles C4'-P-C4' energy: -11.480 flat angles P-C4'-P energy: -13.725 tors. eta vs tors. theta energy: -10.844 Dist. restrs. and SS energy: 4.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -393.132964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.132964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.340234 (E_RNA) where: Base-Base interactions energy: -266.138 where: short stacking energy: -122.639 Base-Backbone interact. energy: -0.449 local terms energy: -126.753063 where: bonds (distance) C4'-P energy: -21.238 bonds (distance) P-C4' energy: -24.456 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -27.743 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -336.394057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.394057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.411813 (E_RNA) where: Base-Base interactions energy: -227.281 where: short stacking energy: -94.000 Base-Backbone interact. energy: 0.755 local terms energy: -109.886065 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -21.685 flat angles C4'-P-C4' energy: -26.331 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -14.702 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -312.821966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.821966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.960317 (E_RNA) where: Base-Base interactions energy: -216.915 where: short stacking energy: -99.171 Base-Backbone interact. energy: -0.203 local terms energy: -101.842526 where: bonds (distance) C4'-P energy: -15.458 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -15.997 tors. eta vs tors. theta energy: -17.398 Dist. restrs. and SS energy: 6.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -302.010352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.010352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.794136 (E_RNA) where: Base-Base interactions energy: -206.842 where: short stacking energy: -93.248 Base-Backbone interact. energy: -0.233 local terms energy: -100.806855 where: bonds (distance) C4'-P energy: -20.861 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -19.067 flat angles P-C4'-P energy: -13.558 tors. eta vs tors. theta energy: -18.908 Dist. restrs. and SS energy: 5.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -339.249609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.249609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.448554 (E_RNA) where: Base-Base interactions energy: -233.925 where: short stacking energy: -95.612 Base-Backbone interact. energy: -0.375 local terms energy: -105.148392 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -19.937 flat angles C4'-P-C4' energy: -23.891 flat angles P-C4'-P energy: -13.150 tors. eta vs tors. theta energy: -24.125 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -345.716693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.716693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.206015 (E_RNA) where: Base-Base interactions energy: -232.586 where: short stacking energy: -97.241 Base-Backbone interact. energy: -0.324 local terms energy: -113.296340 where: bonds (distance) C4'-P energy: -15.903 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -18.329 tors. eta vs tors. theta energy: -25.310 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -294.276377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.276377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.622025 (E_RNA) where: Base-Base interactions energy: -200.359 where: short stacking energy: -80.479 Base-Backbone interact. energy: -0.559 local terms energy: -93.704196 where: bonds (distance) C4'-P energy: -22.841 bonds (distance) P-C4' energy: -17.943 flat angles C4'-P-C4' energy: -21.264 flat angles P-C4'-P energy: -13.952 tors. eta vs tors. theta energy: -17.704 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -265.726378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.726378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.733881 (E_RNA) where: Base-Base interactions energy: -179.882 where: short stacking energy: -73.553 Base-Backbone interact. energy: 0.364 local terms energy: -90.215994 where: bonds (distance) C4'-P energy: -27.015 bonds (distance) P-C4' energy: -19.541 flat angles C4'-P-C4' energy: -18.633 flat angles P-C4'-P energy: -8.995 tors. eta vs tors. theta energy: -16.032 Dist. restrs. and SS energy: 4.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -235.430983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.430983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.559366 (E_RNA) where: Base-Base interactions energy: -140.184 where: short stacking energy: -56.641 Base-Backbone interact. energy: -0.212 local terms energy: -106.163909 where: bonds (distance) C4'-P energy: -27.437 bonds (distance) P-C4' energy: -21.640 flat angles C4'-P-C4' energy: -18.588 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -19.136 Dist. restrs. and SS energy: 11.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -198.112307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.112307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.727686 (E_RNA) where: Base-Base interactions energy: -140.111 where: short stacking energy: -57.919 Base-Backbone interact. energy: -0.021 local terms energy: -63.596274 where: bonds (distance) C4'-P energy: -21.597 bonds (distance) P-C4' energy: -20.562 flat angles C4'-P-C4' energy: -14.653 flat angles P-C4'-P energy: -5.303 tors. eta vs tors. theta energy: -1.481 Dist. restrs. and SS energy: 5.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -366.120712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.120712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.353225 (E_RNA) where: Base-Base interactions energy: -239.057 where: short stacking energy: -106.779 Base-Backbone interact. energy: -0.711 local terms energy: -126.584839 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -25.629 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -25.764 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -327.642159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.642159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.143994 (E_RNA) where: Base-Base interactions energy: -228.772 where: short stacking energy: -107.452 Base-Backbone interact. energy: -0.184 local terms energy: -105.187698 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -24.435 flat angles P-C4'-P energy: -16.946 tors. eta vs tors. theta energy: -16.502 Dist. restrs. and SS energy: 6.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -320.496371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.496371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.705216 (E_RNA) where: Base-Base interactions energy: -210.063 where: short stacking energy: -80.344 Base-Backbone interact. energy: -1.025 local terms energy: -109.616739 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -23.746 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -16.276 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -372.118984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.118984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.209290 (E_RNA) where: Base-Base interactions energy: -246.126 where: short stacking energy: -103.181 Base-Backbone interact. energy: -0.077 local terms energy: -126.005647 where: bonds (distance) C4'-P energy: -27.052 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -28.071 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -284.233808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.233808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.591548 (E_RNA) where: Base-Base interactions energy: -205.066 where: short stacking energy: -90.123 Base-Backbone interact. energy: 0.777 local terms energy: -87.726602 where: bonds (distance) C4'-P energy: -20.813 bonds (distance) P-C4' energy: -16.068 flat angles C4'-P-C4' energy: -19.578 flat angles P-C4'-P energy: -15.785 tors. eta vs tors. theta energy: -15.483 Dist. restrs. and SS energy: 7.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -332.448964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.448964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.299031 (E_RNA) where: Base-Base interactions energy: -218.559 where: short stacking energy: -92.406 Base-Backbone interact. energy: -0.766 local terms energy: -113.973978 where: bonds (distance) C4'-P energy: -22.258 bonds (distance) P-C4' energy: -19.880 flat angles C4'-P-C4' energy: -27.695 flat angles P-C4'-P energy: -17.964 tors. eta vs tors. theta energy: -26.177 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -282.586743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.586743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.852861 (E_RNA) where: Base-Base interactions energy: -197.673 where: short stacking energy: -76.504 Base-Backbone interact. energy: -0.465 local terms energy: -84.714538 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -15.076 flat angles C4'-P-C4' energy: -24.598 flat angles P-C4'-P energy: -6.450 tors. eta vs tors. theta energy: -16.550 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -266.315320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.315320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.219960 (E_RNA) where: Base-Base interactions energy: -182.993 where: short stacking energy: -74.596 Base-Backbone interact. energy: -0.292 local terms energy: -88.935083 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -19.351 flat angles C4'-P-C4' energy: -15.729 flat angles P-C4'-P energy: -18.321 tors. eta vs tors. theta energy: -10.299 Dist. restrs. and SS energy: 5.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -228.114157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.114157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.240679 (E_RNA) where: Base-Base interactions energy: -140.647 where: short stacking energy: -58.359 Base-Backbone interact. energy: -0.570 local terms energy: -98.022996 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -23.703 flat angles C4'-P-C4' energy: -22.782 flat angles P-C4'-P energy: -12.638 tors. eta vs tors. theta energy: -11.255 Dist. restrs. and SS energy: 11.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -231.678622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.678622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.807105 (E_RNA) where: Base-Base interactions energy: -154.946 where: short stacking energy: -66.649 Base-Backbone interact. energy: -0.078 local terms energy: -80.783367 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -21.028 flat angles C4'-P-C4' energy: -21.904 flat angles P-C4'-P energy: -6.008 tors. eta vs tors. theta energy: -7.763 Dist. restrs. and SS energy: 4.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -353.925000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.925000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.962480 (E_RNA) where: Base-Base interactions energy: -238.228 where: short stacking energy: -103.482 Base-Backbone interact. energy: -0.111 local terms energy: -115.623646 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -21.542 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -16.168 tors. eta vs tors. theta energy: -22.945 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -331.912816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.912816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.080979 (E_RNA) where: Base-Base interactions energy: -229.920 where: short stacking energy: -107.601 Base-Backbone interact. energy: 0.261 local terms energy: -109.422475 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -20.446 flat angles P-C4'-P energy: -15.556 tors. eta vs tors. theta energy: -20.223 Dist. restrs. and SS energy: 7.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -379.128628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.128628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.196532 (E_RNA) where: Base-Base interactions energy: -254.927 where: short stacking energy: -121.742 Base-Backbone interact. energy: -0.111 local terms energy: -124.158357 where: bonds (distance) C4'-P energy: -18.969 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -24.590 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -32.560 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -316.119602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.119602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.402447 (E_RNA) where: Base-Base interactions energy: -208.812 where: short stacking energy: -89.399 Base-Backbone interact. energy: -1.649 local terms energy: -107.435380 where: bonds (distance) C4'-P energy: -20.301 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -22.658 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -18.366 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.493 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -335.857548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.857548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.064834 (E_RNA) where: Base-Base interactions energy: -241.045 where: short stacking energy: -98.676 Base-Backbone interact. energy: 0.199 local terms energy: -95.218313 where: bonds (distance) C4'-P energy: -16.436 bonds (distance) P-C4' energy: -28.724 flat angles C4'-P-C4' energy: -23.839 flat angles P-C4'-P energy: -6.928 tors. eta vs tors. theta energy: -19.291 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -288.899410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.899410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.255519 (E_RNA) where: Base-Base interactions energy: -191.910 where: short stacking energy: -84.578 Base-Backbone interact. energy: 0.960 local terms energy: -104.588123 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -29.571 flat angles C4'-P-C4' energy: -22.852 flat angles P-C4'-P energy: -13.963 tors. eta vs tors. theta energy: -13.325 Dist. restrs. and SS energy: 6.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -253.143789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.143789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.850608 (E_RNA) where: Base-Base interactions energy: -164.035 where: short stacking energy: -63.886 Base-Backbone interact. energy: -0.178 local terms energy: -89.637194 where: bonds (distance) C4'-P energy: -17.849 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -20.394 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -9.456 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -255.537566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.537566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.502614 (E_RNA) where: Base-Base interactions energy: -160.162 where: short stacking energy: -56.763 Base-Backbone interact. energy: -0.050 local terms energy: -97.291213 where: bonds (distance) C4'-P energy: -19.683 bonds (distance) P-C4' energy: -29.798 flat angles C4'-P-C4' energy: -19.967 flat angles P-C4'-P energy: -16.352 tors. eta vs tors. theta energy: -11.491 Dist. restrs. and SS energy: 1.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -217.973544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.973544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.272225 (E_RNA) where: Base-Base interactions energy: -143.468 where: short stacking energy: -54.414 Base-Backbone interact. energy: -0.298 local terms energy: -86.505966 where: bonds (distance) C4'-P energy: -16.875 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -18.953 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -7.371 Dist. restrs. and SS energy: 12.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -212.108370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.108370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.911414 (E_RNA) where: Base-Base interactions energy: -129.205 where: short stacking energy: -56.787 Base-Backbone interact. energy: -0.255 local terms energy: -85.910467 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -19.207 flat angles C4'-P-C4' energy: -19.291 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -5.568 Dist. restrs. and SS energy: 1.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.459 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -357.421604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.421604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.686658 (E_RNA) where: Base-Base interactions energy: -237.143 where: short stacking energy: -103.623 Base-Backbone interact. energy: -0.298 local terms energy: -120.245689 where: bonds (distance) C4'-P energy: -26.071 bonds (distance) P-C4' energy: -28.893 flat angles C4'-P-C4' energy: -25.161 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -20.264 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -394.181676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.181676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.521419 (E_RNA) where: Base-Base interactions energy: -262.878 where: short stacking energy: -120.000 Base-Backbone interact. energy: -0.519 local terms energy: -131.123693 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -31.815 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -319.036880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.036880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.233857 (E_RNA) where: Base-Base interactions energy: -224.575 where: short stacking energy: -101.577 Base-Backbone interact. energy: 0.271 local terms energy: -101.929825 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -14.547 flat angles P-C4'-P energy: -14.941 tors. eta vs tors. theta energy: -21.067 Dist. restrs. and SS energy: 7.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -337.779515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.779515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.869429 (E_RNA) where: Base-Base interactions energy: -237.189 where: short stacking energy: -101.792 Base-Backbone interact. energy: -0.944 local terms energy: -99.736356 where: bonds (distance) C4'-P energy: -18.896 bonds (distance) P-C4' energy: -19.477 flat angles C4'-P-C4' energy: -24.043 flat angles P-C4'-P energy: -16.765 tors. eta vs tors. theta energy: -20.555 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -306.699738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.699738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.856377 (E_RNA) where: Base-Base interactions energy: -211.621 where: short stacking energy: -89.479 Base-Backbone interact. energy: -1.047 local terms energy: -95.422704 where: bonds (distance) C4'-P energy: -16.609 bonds (distance) P-C4' energy: -25.696 flat angles C4'-P-C4' energy: -22.524 flat angles P-C4'-P energy: -13.593 tors. eta vs tors. theta energy: -17.001 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.234 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -268.578140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.578140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.334367 (E_RNA) where: Base-Base interactions energy: -194.273 where: short stacking energy: -76.554 Base-Backbone interact. energy: 0.336 local terms energy: -76.454184 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -16.950 flat angles C4'-P-C4' energy: -16.964 flat angles P-C4'-P energy: -5.473 tors. eta vs tors. theta energy: -15.709 Dist. restrs. and SS energy: 1.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -283.809312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.809312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.464358 (E_RNA) where: Base-Base interactions energy: -189.392 where: short stacking energy: -75.853 Base-Backbone interact. energy: -0.348 local terms energy: -101.932032 where: bonds (distance) C4'-P energy: -26.261 bonds (distance) P-C4' energy: -23.026 flat angles C4'-P-C4' energy: -23.242 flat angles P-C4'-P energy: -16.394 tors. eta vs tors. theta energy: -13.009 Dist. restrs. and SS energy: 7.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -260.684672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.684672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.749216 (E_RNA) where: Base-Base interactions energy: -172.213 where: short stacking energy: -75.068 Base-Backbone interact. energy: -0.591 local terms energy: -91.944851 where: bonds (distance) C4'-P energy: -20.991 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -21.582 flat angles P-C4'-P energy: -15.775 tors. eta vs tors. theta energy: -12.090 Dist. restrs. and SS energy: 4.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -239.279254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.279254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.093422 (E_RNA) where: Base-Base interactions energy: -150.933 where: short stacking energy: -54.657 Base-Backbone interact. energy: -0.762 local terms energy: -97.397978 where: bonds (distance) C4'-P energy: -18.705 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -22.742 flat angles P-C4'-P energy: -16.944 tors. eta vs tors. theta energy: -14.870 Dist. restrs. and SS energy: 9.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -201.945200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.945200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.450729 (E_RNA) where: Base-Base interactions energy: -134.500 where: short stacking energy: -57.750 Base-Backbone interact. energy: -0.484 local terms energy: -74.466428 where: bonds (distance) C4'-P energy: -19.313 bonds (distance) P-C4' energy: -17.928 flat angles C4'-P-C4' energy: -21.770 flat angles P-C4'-P energy: -16.056 tors. eta vs tors. theta energy: 0.601 Dist. restrs. and SS energy: 7.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -396.869269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.869269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.285255 (E_RNA) where: Base-Base interactions energy: -257.994 where: short stacking energy: -123.782 Base-Backbone interact. energy: -0.381 local terms energy: -138.910354 where: bonds (distance) C4'-P energy: -28.513 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -18.574 tors. eta vs tors. theta energy: -35.320 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -354.291315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.291315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.703617 (E_RNA) where: Base-Base interactions energy: -239.954 where: short stacking energy: -104.009 Base-Backbone interact. energy: -0.033 local terms energy: -114.716860 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -19.335 flat angles P-C4'-P energy: -12.538 tors. eta vs tors. theta energy: -28.912 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -338.931592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.931592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.983332 (E_RNA) where: Base-Base interactions energy: -238.017 where: short stacking energy: -100.094 Base-Backbone interact. energy: 1.550 local terms energy: -102.516322 where: bonds (distance) C4'-P energy: -20.291 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -22.132 flat angles P-C4'-P energy: -15.549 tors. eta vs tors. theta energy: -18.072 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -304.912484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.912484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.947646 (E_RNA) where: Base-Base interactions energy: -213.403 where: short stacking energy: -96.467 Base-Backbone interact. energy: -0.187 local terms energy: -97.357532 where: bonds (distance) C4'-P energy: -14.498 bonds (distance) P-C4' energy: -27.200 flat angles C4'-P-C4' energy: -27.210 flat angles P-C4'-P energy: -12.893 tors. eta vs tors. theta energy: -15.555 Dist. restrs. and SS energy: 6.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -289.150240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.150240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.395789 (E_RNA) where: Base-Base interactions energy: -190.598 where: short stacking energy: -80.665 Base-Backbone interact. energy: -0.339 local terms energy: -100.597011 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -24.124 flat angles P-C4'-P energy: -13.245 tors. eta vs tors. theta energy: -13.186 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.138 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -310.232383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.232383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.425929 (E_RNA) where: Base-Base interactions energy: -214.165 where: short stacking energy: -84.703 Base-Backbone interact. energy: -0.865 local terms energy: -98.620982 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -25.496 flat angles P-C4'-P energy: -12.941 tors. eta vs tors. theta energy: -13.055 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.225 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -306.342668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.342668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.748587 (E_RNA) where: Base-Base interactions energy: -200.315 where: short stacking energy: -85.490 Base-Backbone interact. energy: -0.252 local terms energy: -107.181806 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -24.398 flat angles P-C4'-P energy: -16.555 tors. eta vs tors. theta energy: -20.384 Dist. restrs. and SS energy: 1.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -273.929746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.929746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.759247 (E_RNA) where: Base-Base interactions energy: -186.667 where: short stacking energy: -83.299 Base-Backbone interact. energy: 0.538 local terms energy: -94.630092 where: bonds (distance) C4'-P energy: -20.200 bonds (distance) P-C4' energy: -21.509 flat angles C4'-P-C4' energy: -16.107 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: -17.487 Dist. restrs. and SS energy: 6.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -227.971913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.971913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.868159 (E_RNA) where: Base-Base interactions energy: -159.160 where: short stacking energy: -75.815 Base-Backbone interact. energy: 0.353 local terms energy: -75.061414 where: bonds (distance) C4'-P energy: -19.408 bonds (distance) P-C4' energy: -18.072 flat angles C4'-P-C4' energy: -22.846 flat angles P-C4'-P energy: -8.769 tors. eta vs tors. theta energy: -5.967 Dist. restrs. and SS energy: 5.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -228.722949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.722949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.455150 (E_RNA) where: Base-Base interactions energy: -154.497 where: short stacking energy: -73.079 Base-Backbone interact. energy: -0.095 local terms energy: -82.862621 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -16.241 flat angles C4'-P-C4' energy: -23.815 flat angles P-C4'-P energy: -7.037 tors. eta vs tors. theta energy: -13.707 Dist. restrs. and SS energy: 8.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -379.031610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.031610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.100598 (E_RNA) where: Base-Base interactions energy: -253.805 where: short stacking energy: -116.922 Base-Backbone interact. energy: -1.171 local terms energy: -124.124800 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -28.242 flat angles C4'-P-C4' energy: -26.627 flat angles P-C4'-P energy: -15.190 tors. eta vs tors. theta energy: -29.188 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -373.835099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.835099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.884759 (E_RNA) where: Base-Base interactions energy: -254.185 where: short stacking energy: -119.902 Base-Backbone interact. energy: -0.585 local terms energy: -119.114013 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -25.515 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -24.706 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -348.400623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.400623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.590657 (E_RNA) where: Base-Base interactions energy: -233.184 where: short stacking energy: -97.274 Base-Backbone interact. energy: -1.079 local terms energy: -114.327639 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -23.161 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -19.812 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -305.830364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.830364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.450282 (E_RNA) where: Base-Base interactions energy: -215.634 where: short stacking energy: -94.268 Base-Backbone interact. energy: -0.467 local terms energy: -95.349085 where: bonds (distance) C4'-P energy: -20.896 bonds (distance) P-C4' energy: -20.732 flat angles C4'-P-C4' energy: -26.616 flat angles P-C4'-P energy: -14.679 tors. eta vs tors. theta energy: -12.425 Dist. restrs. and SS energy: 5.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -272.550963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.550963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.581658 (E_RNA) where: Base-Base interactions energy: -176.572 where: short stacking energy: -66.871 Base-Backbone interact. energy: 1.303 local terms energy: -98.486712 where: bonds (distance) C4'-P energy: -17.492 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -23.864 flat angles P-C4'-P energy: -15.134 tors. eta vs tors. theta energy: -17.940 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -324.180023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.180023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.405180 (E_RNA) where: Base-Base interactions energy: -230.351 where: short stacking energy: -97.624 Base-Backbone interact. energy: -1.138 local terms energy: -92.916088 where: bonds (distance) C4'-P energy: -15.865 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -21.000 flat angles P-C4'-P energy: -10.233 tors. eta vs tors. theta energy: -18.817 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -314.241224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.241224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.676741 (E_RNA) where: Base-Base interactions energy: -211.048 where: short stacking energy: -94.621 Base-Backbone interact. energy: -0.447 local terms energy: -104.715336 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -21.240 flat angles C4'-P-C4' energy: -19.549 flat angles P-C4'-P energy: -14.278 tors. eta vs tors. theta energy: -23.505 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.534 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -266.327711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.327711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.516626 (E_RNA) where: Base-Base interactions energy: -177.054 where: short stacking energy: -74.639 Base-Backbone interact. energy: -0.496 local terms energy: -96.018387 where: bonds (distance) C4'-P energy: -22.088 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -19.081 flat angles P-C4'-P energy: -15.888 tors. eta vs tors. theta energy: -13.141 Dist. restrs. and SS energy: 7.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -206.391586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.391586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.650474 (E_RNA) where: Base-Base interactions energy: -142.047 where: short stacking energy: -50.820 Base-Backbone interact. energy: -0.332 local terms energy: -68.518346 where: bonds (distance) C4'-P energy: -21.418 bonds (distance) P-C4' energy: -21.069 flat angles C4'-P-C4' energy: -16.518 flat angles P-C4'-P energy: -10.384 tors. eta vs tors. theta energy: 0.870 Dist. restrs. and SS energy: 4.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -269.085687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.085687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.117416 (E_RNA) where: Base-Base interactions energy: -175.533 where: short stacking energy: -82.026 Base-Backbone interact. energy: -0.704 local terms energy: -97.880294 where: bonds (distance) C4'-P energy: -16.071 bonds (distance) P-C4' energy: -17.456 flat angles C4'-P-C4' energy: -23.322 flat angles P-C4'-P energy: -17.492 tors. eta vs tors. theta energy: -23.540 Dist. restrs. and SS energy: 5.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -368.728403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.728403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.967223 (E_RNA) where: Base-Base interactions energy: -242.055 where: short stacking energy: -107.294 Base-Backbone interact. energy: -0.136 local terms energy: -126.776741 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -26.893 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -27.029 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -391.468051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.468051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.591291 (E_RNA) where: Base-Base interactions energy: -263.751 where: short stacking energy: -120.568 Base-Backbone interact. energy: -1.072 local terms energy: -126.768169 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -28.708 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -328.573187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.573187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.622877 (E_RNA) where: Base-Base interactions energy: -227.543 where: short stacking energy: -98.947 Base-Backbone interact. energy: -0.849 local terms energy: -106.231158 where: bonds (distance) C4'-P energy: -17.969 bonds (distance) P-C4' energy: -27.823 flat angles C4'-P-C4' energy: -27.506 flat angles P-C4'-P energy: -14.473 tors. eta vs tors. theta energy: -18.460 Dist. restrs. and SS energy: 6.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -320.892225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.892225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.463002 (E_RNA) where: Base-Base interactions energy: -215.621 where: short stacking energy: -97.180 Base-Backbone interact. energy: -0.122 local terms energy: -105.990175 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -24.469 flat angles C4'-P-C4' energy: -23.927 flat angles P-C4'-P energy: -15.382 tors. eta vs tors. theta energy: -14.168 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -319.700908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.700908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.043847 (E_RNA) where: Base-Base interactions energy: -220.869 where: short stacking energy: -98.416 Base-Backbone interact. energy: -1.268 local terms energy: -98.659123 where: bonds (distance) C4'-P energy: -16.212 bonds (distance) P-C4' energy: -16.644 flat angles C4'-P-C4' energy: -22.150 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -22.355 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.753 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -272.400030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.400030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.557112 (E_RNA) where: Base-Base interactions energy: -174.895 where: short stacking energy: -75.759 Base-Backbone interact. energy: -0.345 local terms energy: -101.317151 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -19.783 flat angles P-C4'-P energy: -16.131 tors. eta vs tors. theta energy: -13.402 Dist. restrs. and SS energy: 4.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -309.895425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.895425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.214761 (E_RNA) where: Base-Base interactions energy: -215.270 where: short stacking energy: -84.444 Base-Backbone interact. energy: -1.667 local terms energy: -96.166184 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -19.635 flat angles P-C4'-P energy: -12.726 tors. eta vs tors. theta energy: -17.677 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.888 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -270.653961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.653961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.917109 (E_RNA) where: Base-Base interactions energy: -185.772 where: short stacking energy: -74.480 Base-Backbone interact. energy: -0.688 local terms energy: -92.848684 where: bonds (distance) C4'-P energy: -16.956 bonds (distance) P-C4' energy: -20.944 flat angles C4'-P-C4' energy: -22.998 flat angles P-C4'-P energy: -17.057 tors. eta vs tors. theta energy: -14.894 Dist. restrs. and SS energy: 7.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.392 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -241.988355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.988355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.621294 (E_RNA) where: Base-Base interactions energy: -150.884 where: short stacking energy: -68.235 Base-Backbone interact. energy: -0.213 local terms energy: -96.524601 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -17.506 flat angles C4'-P-C4' energy: -24.917 flat angles P-C4'-P energy: -13.939 tors. eta vs tors. theta energy: -15.384 Dist. restrs. and SS energy: 5.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -229.999599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.999599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.062609 (E_RNA) where: Base-Base interactions energy: -160.945 where: short stacking energy: -58.348 Base-Backbone interact. energy: -0.228 local terms energy: -72.889492 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -11.969 flat angles P-C4'-P energy: -10.406 tors. eta vs tors. theta energy: -1.778 Dist. restrs. and SS energy: 4.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -384.576273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.576273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.774886 (E_RNA) where: Base-Base interactions energy: -263.923 where: short stacking energy: -121.448 Base-Backbone interact. energy: -0.552 local terms energy: -120.299258 where: bonds (distance) C4'-P energy: -18.003 bonds (distance) P-C4' energy: -29.337 flat angles C4'-P-C4' energy: -24.141 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -29.295 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -384.426871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.426871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.576166 (E_RNA) where: Base-Base interactions energy: -260.162 where: short stacking energy: -116.767 Base-Backbone interact. energy: -0.492 local terms energy: -123.922672 where: bonds (distance) C4'-P energy: -25.847 bonds (distance) P-C4' energy: -25.559 flat angles C4'-P-C4' energy: -25.384 flat angles P-C4'-P energy: -16.608 tors. eta vs tors. theta energy: -30.524 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -313.021819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.021819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.194207 (E_RNA) where: Base-Base interactions energy: -215.288 where: short stacking energy: -98.234 Base-Backbone interact. energy: 1.199 local terms energy: -104.106018 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -20.940 flat angles P-C4'-P energy: -15.340 tors. eta vs tors. theta energy: -18.398 Dist. restrs. and SS energy: 5.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -331.789029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.789029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.891652 (E_RNA) where: Base-Base interactions energy: -222.606 where: short stacking energy: -94.032 Base-Backbone interact. energy: -0.251 local terms energy: -109.034675 where: bonds (distance) C4'-P energy: -25.160 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -22.975 flat angles P-C4'-P energy: -18.416 tors. eta vs tors. theta energy: -17.026 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -320.323997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.323997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.613066 (E_RNA) where: Base-Base interactions energy: -231.325 where: short stacking energy: -99.163 Base-Backbone interact. energy: 0.440 local terms energy: -89.994383 where: bonds (distance) C4'-P energy: -18.245 bonds (distance) P-C4' energy: -22.364 flat angles C4'-P-C4' energy: -23.001 flat angles P-C4'-P energy: -8.558 tors. eta vs tors. theta energy: -17.827 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -325.924938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.924938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.531685 (E_RNA) where: Base-Base interactions energy: -223.842 where: short stacking energy: -95.161 Base-Backbone interact. energy: -1.742 local terms energy: -103.503797 where: bonds (distance) C4'-P energy: -19.265 bonds (distance) P-C4' energy: -22.848 flat angles C4'-P-C4' energy: -24.151 flat angles P-C4'-P energy: -14.627 tors. eta vs tors. theta energy: -22.613 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.556 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -269.067314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.067314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.054061 (E_RNA) where: Base-Base interactions energy: -182.257 where: short stacking energy: -67.647 Base-Backbone interact. energy: -0.491 local terms energy: -88.607689 where: bonds (distance) C4'-P energy: -17.475 bonds (distance) P-C4' energy: -22.911 flat angles C4'-P-C4' energy: -16.287 flat angles P-C4'-P energy: -18.534 tors. eta vs tors. theta energy: -13.401 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.302 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -282.135483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.135483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.919805 (E_RNA) where: Base-Base interactions energy: -193.549 where: short stacking energy: -81.512 Base-Backbone interact. energy: 1.928 local terms energy: -97.667270 where: bonds (distance) C4'-P energy: -19.606 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -24.324 flat angles P-C4'-P energy: -16.193 tors. eta vs tors. theta energy: -14.188 Dist. restrs. and SS energy: 6.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -234.258069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.258069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.793174 (E_RNA) where: Base-Base interactions energy: -139.935 where: short stacking energy: -63.688 Base-Backbone interact. energy: 0.266 local terms energy: -100.123927 where: bonds (distance) C4'-P energy: -25.400 bonds (distance) P-C4' energy: -17.671 flat angles C4'-P-C4' energy: -22.353 flat angles P-C4'-P energy: -16.308 tors. eta vs tors. theta energy: -18.393 Dist. restrs. and SS energy: 5.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -232.544848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.544848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.542467 (E_RNA) where: Base-Base interactions energy: -163.312 where: short stacking energy: -67.489 Base-Backbone interact. energy: 1.593 local terms energy: -76.823476 where: bonds (distance) C4'-P energy: -22.320 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -14.920 flat angles P-C4'-P energy: -15.857 tors. eta vs tors. theta energy: -8.799 Dist. restrs. and SS energy: 5.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -383.931069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.931069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.953445 (E_RNA) where: Base-Base interactions energy: -255.412 where: short stacking energy: -116.739 Base-Backbone interact. energy: -0.771 local terms energy: -127.770338 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -27.530 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -26.968 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -374.837612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.837612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.289960 (E_RNA) where: Base-Base interactions energy: -251.718 where: short stacking energy: -118.280 Base-Backbone interact. energy: -0.639 local terms energy: -122.932969 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -27.527 flat angles P-C4'-P energy: -19.179 tors. eta vs tors. theta energy: -26.288 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -344.531952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.531952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.639156 (E_RNA) where: Base-Base interactions energy: -234.140 where: short stacking energy: -100.267 Base-Backbone interact. energy: -0.473 local terms energy: -110.026381 where: bonds (distance) C4'-P energy: -27.855 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -19.795 flat angles P-C4'-P energy: -17.949 tors. eta vs tors. theta energy: -17.682 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -307.041930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.041930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.618012 (E_RNA) where: Base-Base interactions energy: -196.825 where: short stacking energy: -88.739 Base-Backbone interact. energy: -1.197 local terms energy: -115.596080 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -12.308 Dist. restrs. and SS energy: 6.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -315.939662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.939662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.963824 (E_RNA) where: Base-Base interactions energy: -217.707 where: short stacking energy: -90.117 Base-Backbone interact. energy: -1.767 local terms energy: -96.490438 where: bonds (distance) C4'-P energy: -19.218 bonds (distance) P-C4' energy: -21.216 flat angles C4'-P-C4' energy: -25.688 flat angles P-C4'-P energy: -9.486 tors. eta vs tors. theta energy: -20.882 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -326.345246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.345246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.699297 (E_RNA) where: Base-Base interactions energy: -215.778 where: short stacking energy: -96.860 Base-Backbone interact. energy: -0.871 local terms energy: -110.051081 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -26.246 flat angles C4'-P-C4' energy: -22.707 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -19.231 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -306.229151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.229151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.525693 (E_RNA) where: Base-Base interactions energy: -206.450 where: short stacking energy: -94.038 Base-Backbone interact. energy: 0.150 local terms energy: -106.678809 where: bonds (distance) C4'-P energy: -23.831 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -19.455 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -21.332 Dist. restrs. and SS energy: 6.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -254.529438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.529438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.742125 (E_RNA) where: Base-Base interactions energy: -173.757 where: short stacking energy: -70.637 Base-Backbone interact. energy: 0.931 local terms energy: -85.382787 where: bonds (distance) C4'-P energy: -19.582 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -20.497 flat angles P-C4'-P energy: -13.299 tors. eta vs tors. theta energy: -5.567 Dist. restrs. and SS energy: 2.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.468 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -222.214756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.214756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.971096 (E_RNA) where: Base-Base interactions energy: -158.851 where: short stacking energy: -60.443 Base-Backbone interact. energy: -0.553 local terms energy: -73.566638 where: bonds (distance) C4'-P energy: -17.314 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -15.189 flat angles P-C4'-P energy: -13.796 tors. eta vs tors. theta energy: -0.717 Dist. restrs. and SS energy: 10.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -215.429906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.429906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.991174 (E_RNA) where: Base-Base interactions energy: -137.442 where: short stacking energy: -66.909 Base-Backbone interact. energy: -1.035 local terms energy: -84.514751 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -21.317 flat angles C4'-P-C4' energy: -14.552 flat angles P-C4'-P energy: -14.788 tors. eta vs tors. theta energy: -12.224 Dist. restrs. and SS energy: 7.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -384.796249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.796249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.010228 (E_RNA) where: Base-Base interactions energy: -253.403 where: short stacking energy: -117.262 Base-Backbone interact. energy: -0.682 local terms energy: -130.925001 where: bonds (distance) C4'-P energy: -25.772 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -30.897 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -29.282 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -370.302831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.302831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.302831 (E_RNA) where: Base-Base interactions energy: -244.169 where: short stacking energy: -103.570 Base-Backbone interact. energy: -2.454 local terms energy: -123.796151 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -23.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -367.626237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.626237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.686620 (E_RNA) where: Base-Base interactions energy: -251.057 where: short stacking energy: -114.553 Base-Backbone interact. energy: 0.031 local terms energy: -119.288571 where: bonds (distance) C4'-P energy: -28.927 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -25.368 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -22.487 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.628 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -310.772029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.772029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.537017 (E_RNA) where: Base-Base interactions energy: -205.761 where: short stacking energy: -90.192 Base-Backbone interact. energy: 1.156 local terms energy: -113.932467 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -23.796 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -16.780 Dist. restrs. and SS energy: 7.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -331.571209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.571209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.691496 (E_RNA) where: Base-Base interactions energy: -232.474 where: short stacking energy: -108.673 Base-Backbone interact. energy: -1.745 local terms energy: -97.472758 where: bonds (distance) C4'-P energy: -18.973 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -25.581 flat angles P-C4'-P energy: -13.600 tors. eta vs tors. theta energy: -15.382 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -307.804487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.804487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.205055 (E_RNA) where: Base-Base interactions energy: -198.338 where: short stacking energy: -90.959 Base-Backbone interact. energy: -0.850 local terms energy: -116.179230 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -24.809 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -23.851 Dist. restrs. and SS energy: 7.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -315.400465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.400465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.670199 (E_RNA) where: Base-Base interactions energy: -211.058 where: short stacking energy: -87.151 Base-Backbone interact. energy: -0.176 local terms energy: -104.973141 where: bonds (distance) C4'-P energy: -19.798 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -21.987 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -20.271 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -247.423848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.423848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.604675 (E_RNA) where: Base-Base interactions energy: -173.353 where: short stacking energy: -77.893 Base-Backbone interact. energy: 0.632 local terms energy: -83.883383 where: bonds (distance) C4'-P energy: -21.024 bonds (distance) P-C4' energy: -16.560 flat angles C4'-P-C4' energy: -17.449 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -10.333 Dist. restrs. and SS energy: 9.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -260.175550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.175550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.506961 (E_RNA) where: Base-Base interactions energy: -174.191 where: short stacking energy: -74.433 Base-Backbone interact. energy: -0.367 local terms energy: -86.948866 where: bonds (distance) C4'-P energy: -18.186 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -22.905 flat angles P-C4'-P energy: -8.011 tors. eta vs tors. theta energy: -14.840 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -226.471411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.471411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.234009 (E_RNA) where: Base-Base interactions energy: -144.528 where: short stacking energy: -64.122 Base-Backbone interact. energy: -0.996 local terms energy: -86.709542 where: bonds (distance) C4'-P energy: -20.156 bonds (distance) P-C4' energy: -10.668 flat angles C4'-P-C4' energy: -23.109 flat angles P-C4'-P energy: -13.756 tors. eta vs tors. theta energy: -19.021 Dist. restrs. and SS energy: 5.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -371.260347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.260347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.347789 (E_RNA) where: Base-Base interactions energy: -249.282 where: short stacking energy: -105.645 Base-Backbone interact. energy: 0.501 local terms energy: -122.567122 where: bonds (distance) C4'-P energy: -27.060 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -23.145 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -27.952 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -384.605403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.605403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.799678 (E_RNA) where: Base-Base interactions energy: -264.668 where: short stacking energy: -116.885 Base-Backbone interact. energy: -0.289 local terms energy: -119.843426 where: bonds (distance) C4'-P energy: -25.442 bonds (distance) P-C4' energy: -26.869 flat angles C4'-P-C4' energy: -24.455 flat angles P-C4'-P energy: -17.009 tors. eta vs tors. theta energy: -26.068 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -364.322502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.322502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.591131 (E_RNA) where: Base-Base interactions energy: -235.936 where: short stacking energy: -105.947 Base-Backbone interact. energy: -0.145 local terms energy: -128.510581 where: bonds (distance) C4'-P energy: -27.818 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -23.371 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -301.462461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.462461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.492992 (E_RNA) where: Base-Base interactions energy: -205.476 where: short stacking energy: -90.531 Base-Backbone interact. energy: -1.336 local terms energy: -101.681248 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -22.441 flat angles C4'-P-C4' energy: -23.212 flat angles P-C4'-P energy: -18.370 tors. eta vs tors. theta energy: -13.164 Dist. restrs. and SS energy: 7.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -293.409732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.409732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.626057 (E_RNA) where: Base-Base interactions energy: -199.540 where: short stacking energy: -86.210 Base-Backbone interact. energy: -0.507 local terms energy: -99.585138 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -22.354 flat angles P-C4'-P energy: -14.596 tors. eta vs tors. theta energy: -13.009 Dist. restrs. and SS energy: 6.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -321.315348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.315348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.428038 (E_RNA) where: Base-Base interactions energy: -222.319 where: short stacking energy: -93.109 Base-Backbone interact. energy: -0.103 local terms energy: -99.006228 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -22.605 flat angles C4'-P-C4' energy: -20.902 flat angles P-C4'-P energy: -18.952 tors. eta vs tors. theta energy: -16.230 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -324.744225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.744225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.209537 (E_RNA) where: Base-Base interactions energy: -225.473 where: short stacking energy: -100.586 Base-Backbone interact. energy: -0.171 local terms energy: -99.566088 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -24.016 flat angles C4'-P-C4' energy: -25.494 flat angles P-C4'-P energy: -13.997 tors. eta vs tors. theta energy: -14.174 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -238.191381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.191381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.428641 (E_RNA) where: Base-Base interactions energy: -155.368 where: short stacking energy: -63.666 Base-Backbone interact. energy: -0.050 local terms energy: -89.011369 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -17.097 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: -8.961 Dist. restrs. and SS energy: 6.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -229.243784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.243784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.644021 (E_RNA) where: Base-Base interactions energy: -148.059 where: short stacking energy: -66.390 Base-Backbone interact. energy: -0.251 local terms energy: -88.334194 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -17.082 flat angles P-C4'-P energy: -8.512 tors. eta vs tors. theta energy: -11.716 Dist. restrs. and SS energy: 7.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -244.459979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.459979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.665418 (E_RNA) where: Base-Base interactions energy: -169.210 where: short stacking energy: -62.935 Base-Backbone interact. energy: 0.889 local terms energy: -80.438871 where: bonds (distance) C4'-P energy: -14.221 bonds (distance) P-C4' energy: -27.522 flat angles C4'-P-C4' energy: -19.245 flat angles P-C4'-P energy: -7.367 tors. eta vs tors. theta energy: -12.084 Dist. restrs. and SS energy: 4.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -374.906092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.906092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.089256 (E_RNA) where: Base-Base interactions energy: -247.247 where: short stacking energy: -118.631 Base-Backbone interact. energy: -1.105 local terms energy: -127.736931 where: bonds (distance) C4'-P energy: -27.494 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -27.618 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -27.167 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -389.912640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.912640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.938433 (E_RNA) where: Base-Base interactions energy: -261.359 where: short stacking energy: -113.770 Base-Backbone interact. energy: -0.635 local terms energy: -127.944660 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -26.740 flat angles P-C4'-P energy: -18.881 tors. eta vs tors. theta energy: -28.592 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -354.370687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.370687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.583584 (E_RNA) where: Base-Base interactions energy: -245.401 where: short stacking energy: -109.948 Base-Backbone interact. energy: -0.210 local terms energy: -108.981868 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -21.817 flat angles C4'-P-C4' energy: -18.260 flat angles P-C4'-P energy: -17.415 tors. eta vs tors. theta energy: -23.789 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -316.745675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.745675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.506419 (E_RNA) where: Base-Base interactions energy: -215.197 where: short stacking energy: -103.203 Base-Backbone interact. energy: -1.111 local terms energy: -107.528383 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -21.376 flat angles C4'-P-C4' energy: -22.659 flat angles P-C4'-P energy: -14.431 tors. eta vs tors. theta energy: -22.414 Dist. restrs. and SS energy: 6.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -301.560503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.560503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.832269 (E_RNA) where: Base-Base interactions energy: -197.467 where: short stacking energy: -83.968 Base-Backbone interact. energy: -0.745 local terms energy: -108.620846 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -20.814 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 5.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -320.416042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.416042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.701546 (E_RNA) where: Base-Base interactions energy: -217.122 where: short stacking energy: -92.596 Base-Backbone interact. energy: -0.168 local terms energy: -104.419400 where: bonds (distance) C4'-P energy: -15.438 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -25.186 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -19.456 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -298.343310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.343310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.499322 (E_RNA) where: Base-Base interactions energy: -214.437 where: short stacking energy: -85.368 Base-Backbone interact. energy: -1.285 local terms energy: -82.777188 where: bonds (distance) C4'-P energy: -17.201 bonds (distance) P-C4' energy: -13.486 flat angles C4'-P-C4' energy: -23.867 flat angles P-C4'-P energy: -16.033 tors. eta vs tors. theta energy: -12.189 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -248.276460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.276460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.236351 (E_RNA) where: Base-Base interactions energy: -175.393 where: short stacking energy: -71.130 Base-Backbone interact. energy: -0.891 local terms energy: -76.952361 where: bonds (distance) C4'-P energy: -13.265 bonds (distance) P-C4' energy: -22.213 flat angles C4'-P-C4' energy: -20.030 flat angles P-C4'-P energy: -10.131 tors. eta vs tors. theta energy: -11.314 Dist. restrs. and SS energy: 4.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -229.720344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.720344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.149007 (E_RNA) where: Base-Base interactions energy: -148.497 where: short stacking energy: -70.622 Base-Backbone interact. energy: -0.097 local terms energy: -84.554879 where: bonds (distance) C4'-P energy: -13.339 bonds (distance) P-C4' energy: -15.795 flat angles C4'-P-C4' energy: -22.970 flat angles P-C4'-P energy: -14.631 tors. eta vs tors. theta energy: -17.820 Dist. restrs. and SS energy: 3.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -249.181086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.181086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.546260 (E_RNA) where: Base-Base interactions energy: -151.509 where: short stacking energy: -61.745 Base-Backbone interact. energy: -0.571 local terms energy: -101.465763 where: bonds (distance) C4'-P energy: -24.655 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -24.567 flat angles P-C4'-P energy: -14.973 tors. eta vs tors. theta energy: -13.535 Dist. restrs. and SS energy: 4.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -397.876656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.876656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.969911 (E_RNA) where: Base-Base interactions energy: -263.221 where: short stacking energy: -113.015 Base-Backbone interact. energy: -0.351 local terms energy: -134.397338 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -30.949 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -17.676 tors. eta vs tors. theta energy: -30.601 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -344.276063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.276063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.297104 (E_RNA) where: Base-Base interactions energy: -231.534 where: short stacking energy: -99.349 Base-Backbone interact. energy: -0.285 local terms energy: -112.478703 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -29.672 flat angles C4'-P-C4' energy: -22.693 flat angles P-C4'-P energy: -15.491 tors. eta vs tors. theta energy: -18.727 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -329.490021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.490021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.669940 (E_RNA) where: Base-Base interactions energy: -235.038 where: short stacking energy: -100.782 Base-Backbone interact. energy: -0.997 local terms energy: -96.821510 where: bonds (distance) C4'-P energy: -19.600 bonds (distance) P-C4' energy: -20.470 flat angles C4'-P-C4' energy: -24.182 flat angles P-C4'-P energy: -13.966 tors. eta vs tors. theta energy: -18.604 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.186 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -312.193508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.193508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.879680 (E_RNA) where: Base-Base interactions energy: -206.178 where: short stacking energy: -98.392 Base-Backbone interact. energy: -0.192 local terms energy: -114.519968 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -23.150 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -22.305 Dist. restrs. and SS energy: 7.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.010 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -322.813183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.813183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.949766 (E_RNA) where: Base-Base interactions energy: -212.785 where: short stacking energy: -86.029 Base-Backbone interact. energy: -0.447 local terms energy: -109.718316 where: bonds (distance) C4'-P energy: -16.981 bonds (distance) P-C4' energy: -30.374 flat angles C4'-P-C4' energy: -23.914 flat angles P-C4'-P energy: -17.874 tors. eta vs tors. theta energy: -20.575 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -288.379944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.379944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.196783 (E_RNA) where: Base-Base interactions energy: -186.569 where: short stacking energy: -77.954 Base-Backbone interact. energy: 0.132 local terms energy: -107.760328 where: bonds (distance) C4'-P energy: -28.256 bonds (distance) P-C4' energy: -26.715 flat angles C4'-P-C4' energy: -21.950 flat angles P-C4'-P energy: -16.013 tors. eta vs tors. theta energy: -14.826 Dist. restrs. and SS energy: 5.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -251.187517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.187517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.296161 (E_RNA) where: Base-Base interactions energy: -176.606 where: short stacking energy: -68.490 Base-Backbone interact. energy: 0.215 local terms energy: -79.904254 where: bonds (distance) C4'-P energy: -19.071 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -24.199 flat angles P-C4'-P energy: -5.443 tors. eta vs tors. theta energy: -9.204 Dist. restrs. and SS energy: 5.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -296.102018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.102018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.263169 (E_RNA) where: Base-Base interactions energy: -213.275 where: short stacking energy: -81.441 Base-Backbone interact. energy: 0.388 local terms energy: -84.173968 where: bonds (distance) C4'-P energy: -11.380 bonds (distance) P-C4' energy: -17.631 flat angles C4'-P-C4' energy: -21.654 flat angles P-C4'-P energy: -14.411 tors. eta vs tors. theta energy: -19.098 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.798 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -261.330642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.330642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.951399 (E_RNA) where: Base-Base interactions energy: -181.010 where: short stacking energy: -71.804 Base-Backbone interact. energy: -0.192 local terms energy: -84.118971 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -18.726 flat angles C4'-P-C4' energy: -14.238 flat angles P-C4'-P energy: -14.789 tors. eta vs tors. theta energy: -11.801 Dist. restrs. and SS energy: 3.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -242.240217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.240217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.840071 (E_RNA) where: Base-Base interactions energy: -142.438 where: short stacking energy: -67.451 Base-Backbone interact. energy: -0.177 local terms energy: -104.224724 where: bonds (distance) C4'-P energy: -18.904 bonds (distance) P-C4' energy: -23.664 flat angles C4'-P-C4' energy: -24.502 flat angles P-C4'-P energy: -15.556 tors. eta vs tors. theta energy: -21.599 Dist. restrs. and SS energy: 4.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -402.366128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.366128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.456829 (E_RNA) where: Base-Base interactions energy: -272.414 where: short stacking energy: -125.420 Base-Backbone interact. energy: -0.605 local terms energy: -129.438002 where: bonds (distance) C4'-P energy: -17.766 bonds (distance) P-C4' energy: -26.224 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: -36.918 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -332.882541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.882541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.301995 (E_RNA) where: Base-Base interactions energy: -224.911 where: short stacking energy: -96.045 Base-Backbone interact. energy: -0.595 local terms energy: -108.073886 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -23.667 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -15.404 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -347.192680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.192680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.507025 (E_RNA) where: Base-Base interactions energy: -231.154 where: short stacking energy: -105.338 Base-Backbone interact. energy: -0.361 local terms energy: -115.992592 where: bonds (distance) C4'-P energy: -22.477 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -14.940 tors. eta vs tors. theta energy: -21.919 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -333.829441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.829441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.084705 (E_RNA) where: Base-Base interactions energy: -217.470 where: short stacking energy: -95.966 Base-Backbone interact. energy: 1.078 local terms energy: -117.692474 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -32.409 flat angles C4'-P-C4' energy: -20.972 flat angles P-C4'-P energy: -17.948 tors. eta vs tors. theta energy: -19.727 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -316.667233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.667233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.165468 (E_RNA) where: Base-Base interactions energy: -214.949 where: short stacking energy: -99.551 Base-Backbone interact. energy: -0.023 local terms energy: -108.193610 where: bonds (distance) C4'-P energy: -15.522 bonds (distance) P-C4' energy: -23.954 flat angles C4'-P-C4' energy: -27.953 flat angles P-C4'-P energy: -16.279 tors. eta vs tors. theta energy: -24.485 Dist. restrs. and SS energy: 6.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -296.638984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.638984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.961560 (E_RNA) where: Base-Base interactions energy: -198.745 where: short stacking energy: -87.633 Base-Backbone interact. energy: 2.282 local terms energy: -106.529547 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -23.871 flat angles C4'-P-C4' energy: -28.160 flat angles P-C4'-P energy: -12.065 tors. eta vs tors. theta energy: -17.292 Dist. restrs. and SS energy: 6.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -261.215029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.215029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.853457 (E_RNA) where: Base-Base interactions energy: -174.529 where: short stacking energy: -70.303 Base-Backbone interact. energy: 1.148 local terms energy: -93.472266 where: bonds (distance) C4'-P energy: -17.185 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -22.821 flat angles P-C4'-P energy: -15.330 tors. eta vs tors. theta energy: -11.044 Dist. restrs. and SS energy: 5.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -302.966132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.966132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.056635 (E_RNA) where: Base-Base interactions energy: -212.083 where: short stacking energy: -86.803 Base-Backbone interact. energy: -1.997 local terms energy: -88.977102 where: bonds (distance) C4'-P energy: -21.707 bonds (distance) P-C4' energy: -16.407 flat angles C4'-P-C4' energy: -14.410 flat angles P-C4'-P energy: -13.948 tors. eta vs tors. theta energy: -22.505 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -265.732420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.732420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.775740 (E_RNA) where: Base-Base interactions energy: -184.497 where: short stacking energy: -70.135 Base-Backbone interact. energy: -0.579 local terms energy: -83.844655 where: bonds (distance) C4'-P energy: -20.176 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -22.223 flat angles P-C4'-P energy: -8.790 tors. eta vs tors. theta energy: -9.175 Dist. restrs. and SS energy: 3.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -207.372111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.372111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.609586 (E_RNA) where: Base-Base interactions energy: -137.456 where: short stacking energy: -61.290 Base-Backbone interact. energy: -0.177 local terms energy: -73.976514 where: bonds (distance) C4'-P energy: -9.889 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -16.319 flat angles P-C4'-P energy: -10.876 tors. eta vs tors. theta energy: -12.746 Dist. restrs. and SS energy: 4.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -416.079918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.079918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.207589 (E_RNA) where: Base-Base interactions energy: -276.365 where: short stacking energy: -125.749 Base-Backbone interact. energy: -0.622 local terms energy: -139.221306 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -28.399 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -36.000 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -357.378666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.378666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.607950 (E_RNA) where: Base-Base interactions energy: -233.904 where: short stacking energy: -103.804 Base-Backbone interact. energy: -0.427 local terms energy: -124.994741 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -18.344 tors. eta vs tors. theta energy: -24.905 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.717 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -353.396713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.396713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.827855 (E_RNA) where: Base-Base interactions energy: -232.316 where: short stacking energy: -111.663 Base-Backbone interact. energy: -0.223 local terms energy: -121.288103 where: bonds (distance) C4'-P energy: -24.697 bonds (distance) P-C4' energy: -29.359 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -16.250 tors. eta vs tors. theta energy: -26.754 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -322.100162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.100162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.169617 (E_RNA) where: Base-Base interactions energy: -221.844 where: short stacking energy: -89.280 Base-Backbone interact. energy: -0.248 local terms energy: -100.284974 where: bonds (distance) C4'-P energy: -18.818 bonds (distance) P-C4' energy: -26.694 flat angles C4'-P-C4' energy: -26.235 flat angles P-C4'-P energy: -9.899 tors. eta vs tors. theta energy: -18.639 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -300.381121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.381121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.955450 (E_RNA) where: Base-Base interactions energy: -206.628 where: short stacking energy: -91.905 Base-Backbone interact. energy: -0.369 local terms energy: -100.958659 where: bonds (distance) C4'-P energy: -17.111 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -26.739 flat angles P-C4'-P energy: -14.285 tors. eta vs tors. theta energy: -19.356 Dist. restrs. and SS energy: 7.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -308.755739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.755739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.707349 (E_RNA) where: Base-Base interactions energy: -200.821 where: short stacking energy: -89.840 Base-Backbone interact. energy: -0.195 local terms energy: -113.690999 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -25.848 flat angles P-C4'-P energy: -14.407 tors. eta vs tors. theta energy: -22.355 Dist. restrs. and SS energy: 5.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -286.816574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.816574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.027170 (E_RNA) where: Base-Base interactions energy: -198.580 where: short stacking energy: -79.407 Base-Backbone interact. energy: -1.156 local terms energy: -87.432002 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -21.071 flat angles C4'-P-C4' energy: -17.890 flat angles P-C4'-P energy: -15.532 tors. eta vs tors. theta energy: -10.860 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -242.573798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.573798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.632158 (E_RNA) where: Base-Base interactions energy: -167.113 where: short stacking energy: -62.908 Base-Backbone interact. energy: -0.814 local terms energy: -84.704783 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -21.775 flat angles C4'-P-C4' energy: -23.490 flat angles P-C4'-P energy: -8.904 tors. eta vs tors. theta energy: -10.278 Dist. restrs. and SS energy: 10.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -235.541555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.541555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.311131 (E_RNA) where: Base-Base interactions energy: -159.987 where: short stacking energy: -65.354 Base-Backbone interact. energy: 6.402 local terms energy: -84.726310 where: bonds (distance) C4'-P energy: -23.839 bonds (distance) P-C4' energy: -15.998 flat angles C4'-P-C4' energy: -22.356 flat angles P-C4'-P energy: -11.246 tors. eta vs tors. theta energy: -11.287 Dist. restrs. and SS energy: 2.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -277.758462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.758462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.608558 (E_RNA) where: Base-Base interactions energy: -181.784 where: short stacking energy: -61.184 Base-Backbone interact. energy: 1.882 local terms energy: -99.707062 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -26.394 flat angles P-C4'-P energy: -14.498 tors. eta vs tors. theta energy: -11.751 Dist. restrs. and SS energy: 1.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -397.237709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.237709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.356636 (E_RNA) where: Base-Base interactions energy: -278.962 where: short stacking energy: -124.295 Base-Backbone interact. energy: -0.416 local terms energy: -117.977988 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -22.255 flat angles C4'-P-C4' energy: -25.932 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -28.463 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -359.818435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.818435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.853604 (E_RNA) where: Base-Base interactions energy: -240.798 where: short stacking energy: -116.340 Base-Backbone interact. energy: -0.591 local terms energy: -118.464710 where: bonds (distance) C4'-P energy: -19.710 bonds (distance) P-C4' energy: -26.151 flat angles C4'-P-C4' energy: -28.271 flat angles P-C4'-P energy: -15.215 tors. eta vs tors. theta energy: -29.118 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -337.330659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.330659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.526361 (E_RNA) where: Base-Base interactions energy: -223.829 where: short stacking energy: -95.823 Base-Backbone interact. energy: -0.862 local terms energy: -114.837864 where: bonds (distance) C4'-P energy: -23.807 bonds (distance) P-C4' energy: -24.122 flat angles C4'-P-C4' energy: -28.360 flat angles P-C4'-P energy: -17.015 tors. eta vs tors. theta energy: -21.534 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.003 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -319.306651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.306651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.830508 (E_RNA) where: Base-Base interactions energy: -218.695 where: short stacking energy: -104.780 Base-Backbone interact. energy: -0.738 local terms energy: -106.397083 where: bonds (distance) C4'-P energy: -16.073 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -14.055 tors. eta vs tors. theta energy: -20.418 Dist. restrs. and SS energy: 6.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -338.021203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.021203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.321832 (E_RNA) where: Base-Base interactions energy: -234.033 where: short stacking energy: -101.461 Base-Backbone interact. energy: -0.623 local terms energy: -103.666397 where: bonds (distance) C4'-P energy: -21.534 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -22.844 flat angles P-C4'-P energy: -12.757 tors. eta vs tors. theta energy: -19.483 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -302.654888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.654888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.026477 (E_RNA) where: Base-Base interactions energy: -201.341 where: short stacking energy: -77.333 Base-Backbone interact. energy: -0.449 local terms energy: -101.335370 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -21.350 flat angles P-C4'-P energy: -17.281 tors. eta vs tors. theta energy: -10.849 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -300.709430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.709430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.013723 (E_RNA) where: Base-Base interactions energy: -217.957 where: short stacking energy: -107.104 Base-Backbone interact. energy: -0.189 local terms energy: -90.991031 where: bonds (distance) C4'-P energy: -19.274 bonds (distance) P-C4' energy: -10.886 flat angles C4'-P-C4' energy: -21.025 flat angles P-C4'-P energy: -15.012 tors. eta vs tors. theta energy: -24.794 Dist. restrs. and SS energy: 6.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.123 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -243.360033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.360033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.143777 (E_RNA) where: Base-Base interactions energy: -164.120 where: short stacking energy: -70.174 Base-Backbone interact. energy: 3.115 local terms energy: -88.139371 where: bonds (distance) C4'-P energy: -20.366 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -21.575 flat angles P-C4'-P energy: -12.677 tors. eta vs tors. theta energy: -12.050 Dist. restrs. and SS energy: 5.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -242.427022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.427022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.265182 (E_RNA) where: Base-Base interactions energy: -153.654 where: short stacking energy: -71.078 Base-Backbone interact. energy: -0.160 local terms energy: -94.451433 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -19.036 flat angles P-C4'-P energy: -6.388 tors. eta vs tors. theta energy: -18.174 Dist. restrs. and SS energy: 5.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -259.432656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.432656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.130982 (E_RNA) where: Base-Base interactions energy: -175.139 where: short stacking energy: -66.379 Base-Backbone interact. energy: 0.317 local terms energy: -87.308832 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -18.356 flat angles C4'-P-C4' energy: -23.236 flat angles P-C4'-P energy: -7.373 tors. eta vs tors. theta energy: -12.465 Dist. restrs. and SS energy: 2.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -405.164186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.164186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.191926 (E_RNA) where: Base-Base interactions energy: -267.821 where: short stacking energy: -114.307 Base-Backbone interact. energy: -0.575 local terms energy: -136.796350 where: bonds (distance) C4'-P energy: -25.720 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -31.969 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -370.641637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.641637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.730387 (E_RNA) where: Base-Base interactions energy: -246.301 where: short stacking energy: -113.259 Base-Backbone interact. energy: -1.139 local terms energy: -123.290450 where: bonds (distance) C4'-P energy: -26.418 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -26.238 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -26.560 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -326.259877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.259877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.747393 (E_RNA) where: Base-Base interactions energy: -218.668 where: short stacking energy: -104.484 Base-Backbone interact. energy: -0.583 local terms energy: -112.496225 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -21.503 flat angles C4'-P-C4' energy: -22.482 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -19.807 Dist. restrs. and SS energy: 5.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -322.189653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.189653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.219835 (E_RNA) where: Base-Base interactions energy: -216.012 where: short stacking energy: -89.320 Base-Backbone interact. energy: -0.447 local terms energy: -108.120363 where: bonds (distance) C4'-P energy: -24.605 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -26.242 flat angles P-C4'-P energy: -16.439 tors. eta vs tors. theta energy: -14.710 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.359 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -336.450143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.450143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.561465 (E_RNA) where: Base-Base interactions energy: -221.441 where: short stacking energy: -89.771 Base-Backbone interact. energy: -0.117 local terms energy: -115.003116 where: bonds (distance) C4'-P energy: -23.687 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -24.554 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -19.397 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -297.665277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.665277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.868198 (E_RNA) where: Base-Base interactions energy: -211.646 where: short stacking energy: -89.657 Base-Backbone interact. energy: -1.789 local terms energy: -84.557027 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -17.725 flat angles P-C4'-P energy: -5.319 tors. eta vs tors. theta energy: -15.690 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -308.828152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.828152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.033297 (E_RNA) where: Base-Base interactions energy: -209.180 where: short stacking energy: -102.433 Base-Backbone interact. energy: -0.112 local terms energy: -106.263337 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -18.797 flat angles P-C4'-P energy: -16.560 tors. eta vs tors. theta energy: -21.112 Dist. restrs. and SS energy: 6.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -237.239586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.239586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.535272 (E_RNA) where: Base-Base interactions energy: -163.692 where: short stacking energy: -65.721 Base-Backbone interact. energy: -0.592 local terms energy: -79.251684 where: bonds (distance) C4'-P energy: -24.932 bonds (distance) P-C4' energy: -21.516 flat angles C4'-P-C4' energy: -22.118 flat angles P-C4'-P energy: -2.026 tors. eta vs tors. theta energy: -8.659 Dist. restrs. and SS energy: 6.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -281.375392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.375392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.790205 (E_RNA) where: Base-Base interactions energy: -186.210 where: short stacking energy: -77.662 Base-Backbone interact. energy: 0.124 local terms energy: -96.703866 where: bonds (distance) C4'-P energy: -28.922 bonds (distance) P-C4' energy: -23.423 flat angles C4'-P-C4' energy: -12.840 flat angles P-C4'-P energy: -12.782 tors. eta vs tors. theta energy: -18.738 Dist. restrs. and SS energy: 1.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -221.728161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.728161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.449759 (E_RNA) where: Base-Base interactions energy: -138.253 where: short stacking energy: -63.038 Base-Backbone interact. energy: 2.670 local terms energy: -91.866593 where: bonds (distance) C4'-P energy: -18.298 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -19.658 flat angles P-C4'-P energy: -19.247 tors. eta vs tors. theta energy: -10.375 Dist. restrs. and SS energy: 5.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -401.645590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.645590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.690008 (E_RNA) where: Base-Base interactions energy: -267.700 where: short stacking energy: -123.327 Base-Backbone interact. energy: 0.109 local terms energy: -134.099445 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -17.695 tors. eta vs tors. theta energy: -36.802 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -366.710284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.710284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.838502 (E_RNA) where: Base-Base interactions energy: -251.083 where: short stacking energy: -117.897 Base-Backbone interact. energy: -0.313 local terms energy: -115.441877 where: bonds (distance) C4'-P energy: -20.820 bonds (distance) P-C4' energy: -25.021 flat angles C4'-P-C4' energy: -24.384 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: -25.860 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -307.807455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.807455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.280795 (E_RNA) where: Base-Base interactions energy: -208.472 where: short stacking energy: -89.862 Base-Backbone interact. energy: -1.415 local terms energy: -104.393826 where: bonds (distance) C4'-P energy: -17.670 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -23.521 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -15.718 Dist. restrs. and SS energy: 6.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -334.386774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.386774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.513357 (E_RNA) where: Base-Base interactions energy: -231.490 where: short stacking energy: -99.866 Base-Backbone interact. energy: -0.036 local terms energy: -102.986618 where: bonds (distance) C4'-P energy: -22.456 bonds (distance) P-C4' energy: -23.751 flat angles C4'-P-C4' energy: -19.305 flat angles P-C4'-P energy: -15.104 tors. eta vs tors. theta energy: -22.372 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -307.788902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.788902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.844222 (E_RNA) where: Base-Base interactions energy: -202.457 where: short stacking energy: -77.836 Base-Backbone interact. energy: -0.325 local terms energy: -105.783523 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -25.493 flat angles P-C4'-P energy: -11.078 tors. eta vs tors. theta energy: -18.695 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.721 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -302.698775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.698775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.970348 (E_RNA) where: Base-Base interactions energy: -202.808 where: short stacking energy: -82.165 Base-Backbone interact. energy: -0.570 local terms energy: -100.110430 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -28.437 flat angles C4'-P-C4' energy: -22.729 flat angles P-C4'-P energy: -13.521 tors. eta vs tors. theta energy: -12.616 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -278.459141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.459141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.114615 (E_RNA) where: Base-Base interactions energy: -181.533 where: short stacking energy: -80.252 Base-Backbone interact. energy: -1.005 local terms energy: -104.585480 where: bonds (distance) C4'-P energy: -26.476 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -21.545 flat angles P-C4'-P energy: -12.993 tors. eta vs tors. theta energy: -14.425 Dist. restrs. and SS energy: 6.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.009 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -274.304634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.304634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.168567 (E_RNA) where: Base-Base interactions energy: -184.766 where: short stacking energy: -66.413 Base-Backbone interact. energy: 0.006 local terms energy: -90.408000 where: bonds (distance) C4'-P energy: -22.490 bonds (distance) P-C4' energy: -20.890 flat angles C4'-P-C4' energy: -22.258 flat angles P-C4'-P energy: -14.291 tors. eta vs tors. theta energy: -10.478 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -259.773121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.773121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.677826 (E_RNA) where: Base-Base interactions energy: -171.353 where: short stacking energy: -76.019 Base-Backbone interact. energy: -0.448 local terms energy: -93.877485 where: bonds (distance) C4'-P energy: -20.486 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -22.377 flat angles P-C4'-P energy: -11.218 tors. eta vs tors. theta energy: -16.937 Dist. restrs. and SS energy: 5.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -224.994925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.994925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.354796 (E_RNA) where: Base-Base interactions energy: -147.910 where: short stacking energy: -61.775 Base-Backbone interact. energy: 1.246 local terms energy: -89.690759 where: bonds (distance) C4'-P energy: -24.713 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -16.023 flat angles P-C4'-P energy: -12.751 tors. eta vs tors. theta energy: -7.747 Dist. restrs. and SS energy: 11.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -405.127872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.127872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.131433 (E_RNA) where: Base-Base interactions energy: -274.189 where: short stacking energy: -120.990 Base-Backbone interact. energy: -0.462 local terms energy: -130.480483 where: bonds (distance) C4'-P energy: -27.656 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -27.756 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -30.984 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -354.020307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.020307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.146683 (E_RNA) where: Base-Base interactions energy: -241.675 where: short stacking energy: -100.643 Base-Backbone interact. energy: -0.829 local terms energy: -111.642650 where: bonds (distance) C4'-P energy: -27.039 bonds (distance) P-C4' energy: -19.098 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: -17.459 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -336.150934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.150934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.292996 (E_RNA) where: Base-Base interactions energy: -223.807 where: short stacking energy: -91.942 Base-Backbone interact. energy: -0.327 local terms energy: -112.158084 where: bonds (distance) C4'-P energy: -22.937 bonds (distance) P-C4' energy: -27.164 flat angles C4'-P-C4' energy: -26.731 flat angles P-C4'-P energy: -17.689 tors. eta vs tors. theta energy: -17.637 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -301.156561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.156561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.248840 (E_RNA) where: Base-Base interactions energy: -203.773 where: short stacking energy: -82.219 Base-Backbone interact. energy: 2.098 local terms energy: -105.573443 where: bonds (distance) C4'-P energy: -23.926 bonds (distance) P-C4' energy: -24.887 flat angles C4'-P-C4' energy: -26.118 flat angles P-C4'-P energy: -12.902 tors. eta vs tors. theta energy: -17.741 Dist. restrs. and SS energy: 6.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -322.316013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.316013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.354010 (E_RNA) where: Base-Base interactions energy: -221.042 where: short stacking energy: -89.782 Base-Backbone interact. energy: -0.331 local terms energy: -101.505878 where: bonds (distance) C4'-P energy: -16.242 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -23.697 flat angles P-C4'-P energy: -14.458 tors. eta vs tors. theta energy: -17.581 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -324.918201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.918201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.706299 (E_RNA) where: Base-Base interactions energy: -222.842 where: short stacking energy: -100.791 Base-Backbone interact. energy: -0.619 local terms energy: -103.340324 where: bonds (distance) C4'-P energy: -16.078 bonds (distance) P-C4' energy: -24.097 flat angles C4'-P-C4' energy: -24.768 flat angles P-C4'-P energy: -12.304 tors. eta vs tors. theta energy: -26.094 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.095 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -275.905465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.905465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.865195 (E_RNA) where: Base-Base interactions energy: -189.405 where: short stacking energy: -83.199 Base-Backbone interact. energy: 0.556 local terms energy: -94.840575 where: bonds (distance) C4'-P energy: -22.859 bonds (distance) P-C4' energy: -21.625 flat angles C4'-P-C4' energy: -19.306 flat angles P-C4'-P energy: -12.467 tors. eta vs tors. theta energy: -18.584 Dist. restrs. and SS energy: 6.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.824 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -276.554011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.554011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.163545 (E_RNA) where: Base-Base interactions energy: -181.396 where: short stacking energy: -71.546 Base-Backbone interact. energy: 0.154 local terms energy: -96.922448 where: bonds (distance) C4'-P energy: -16.638 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -21.833 flat angles P-C4'-P energy: -18.547 tors. eta vs tors. theta energy: -13.236 Dist. restrs. and SS energy: 1.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -277.925531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.925531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.094877 (E_RNA) where: Base-Base interactions energy: -197.555 where: short stacking energy: -82.861 Base-Backbone interact. energy: 0.741 local terms energy: -87.281390 where: bonds (distance) C4'-P energy: -22.428 bonds (distance) P-C4' energy: -20.774 flat angles C4'-P-C4' energy: -17.934 flat angles P-C4'-P energy: -7.474 tors. eta vs tors. theta energy: -18.671 Dist. restrs. and SS energy: 6.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -231.604026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.604026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.081923 (E_RNA) where: Base-Base interactions energy: -151.682 where: short stacking energy: -75.090 Base-Backbone interact. energy: -0.188 local terms energy: -87.211354 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -20.374 flat angles C4'-P-C4' energy: -19.420 flat angles P-C4'-P energy: -10.552 tors. eta vs tors. theta energy: -14.468 Dist. restrs. and SS energy: 7.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -400.938388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.938388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.018307 (E_RNA) where: Base-Base interactions energy: -270.634 where: short stacking energy: -120.191 Base-Backbone interact. energy: -1.141 local terms energy: -129.243145 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -27.835 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -29.476 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -371.293401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.293401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.765285 (E_RNA) where: Base-Base interactions energy: -249.420 where: short stacking energy: -114.545 Base-Backbone interact. energy: -1.114 local terms energy: -121.560439 where: bonds (distance) C4'-P energy: -24.029 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -27.776 flat angles P-C4'-P energy: -16.142 tors. eta vs tors. theta energy: -28.444 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -345.505429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.505429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.884024 (E_RNA) where: Base-Base interactions energy: -236.643 where: short stacking energy: -97.335 Base-Backbone interact. energy: -0.248 local terms energy: -108.993376 where: bonds (distance) C4'-P energy: -19.901 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -25.593 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -19.569 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -301.506328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.506328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.747202 (E_RNA) where: Base-Base interactions energy: -208.064 where: short stacking energy: -87.375 Base-Backbone interact. energy: -0.852 local terms energy: -92.831637 where: bonds (distance) C4'-P energy: -20.171 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -26.356 flat angles P-C4'-P energy: -5.512 tors. eta vs tors. theta energy: -17.384 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -296.693268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.693268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.287041 (E_RNA) where: Base-Base interactions energy: -193.659 where: short stacking energy: -83.446 Base-Backbone interact. energy: -0.620 local terms energy: -110.008267 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -25.777 flat angles C4'-P-C4' energy: -27.092 flat angles P-C4'-P energy: -14.414 tors. eta vs tors. theta energy: -16.717 Dist. restrs. and SS energy: 7.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -317.575382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.575382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.636480 (E_RNA) where: Base-Base interactions energy: -216.715 where: short stacking energy: -90.128 Base-Backbone interact. energy: -0.293 local terms energy: -102.426256 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -24.651 flat angles C4'-P-C4' energy: -20.656 flat angles P-C4'-P energy: -11.694 tors. eta vs tors. theta energy: -19.356 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.798 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -285.431852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.431852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.852605 (E_RNA) where: Base-Base interactions energy: -204.858 where: short stacking energy: -103.514 Base-Backbone interact. energy: -0.185 local terms energy: -86.809739 where: bonds (distance) C4'-P energy: -17.215 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -16.303 flat angles P-C4'-P energy: -13.855 tors. eta vs tors. theta energy: -15.287 Dist. restrs. and SS energy: 6.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -268.844973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.844973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.832569 (E_RNA) where: Base-Base interactions energy: -173.231 where: short stacking energy: -66.827 Base-Backbone interact. energy: -0.587 local terms energy: -97.014406 where: bonds (distance) C4'-P energy: -23.662 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -19.999 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -7.713 Dist. restrs. and SS energy: 1.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -278.087037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.087037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.959640 (E_RNA) where: Base-Base interactions energy: -190.753 where: short stacking energy: -81.617 Base-Backbone interact. energy: 1.062 local terms energy: -95.268384 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -23.496 flat angles C4'-P-C4' energy: -18.176 flat angles P-C4'-P energy: -17.567 tors. eta vs tors. theta energy: -11.513 Dist. restrs. and SS energy: 6.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -250.175054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.175054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.082935 (E_RNA) where: Base-Base interactions energy: -167.417 where: short stacking energy: -75.414 Base-Backbone interact. energy: -0.122 local terms energy: -85.543797 where: bonds (distance) C4'-P energy: -17.803 bonds (distance) P-C4' energy: -18.545 flat angles C4'-P-C4' energy: -22.552 flat angles P-C4'-P energy: -8.158 tors. eta vs tors. theta energy: -18.486 Dist. restrs. and SS energy: 2.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -401.179947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.179947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.250497 (E_RNA) where: Base-Base interactions energy: -270.502 where: short stacking energy: -125.254 Base-Backbone interact. energy: 0.091 local terms energy: -130.838937 where: bonds (distance) C4'-P energy: -29.754 bonds (distance) P-C4' energy: -23.500 flat angles C4'-P-C4' energy: -29.373 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -28.480 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -354.921240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.921240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.972061 (E_RNA) where: Base-Base interactions energy: -232.205 where: short stacking energy: -100.013 Base-Backbone interact. energy: -0.637 local terms energy: -123.130237 where: bonds (distance) C4'-P energy: -26.477 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -18.322 tors. eta vs tors. theta energy: -24.284 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -356.567717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.567717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.775794 (E_RNA) where: Base-Base interactions energy: -237.617 where: short stacking energy: -102.590 Base-Backbone interact. energy: -0.490 local terms energy: -118.669089 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -30.600 flat angles C4'-P-C4' energy: -21.302 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -18.326 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -324.821121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.821121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.016625 (E_RNA) where: Base-Base interactions energy: -221.555 where: short stacking energy: -89.076 Base-Backbone interact. energy: -1.329 local terms energy: -102.132342 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -20.204 flat angles P-C4'-P energy: -14.119 tors. eta vs tors. theta energy: -21.904 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -347.959249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.959249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.149237 (E_RNA) where: Base-Base interactions energy: -226.104 where: short stacking energy: -108.401 Base-Backbone interact. energy: -0.037 local terms energy: -123.008790 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -22.632 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -28.595 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -310.696564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.696564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.523198 (E_RNA) where: Base-Base interactions energy: -209.788 where: short stacking energy: -97.485 Base-Backbone interact. energy: -0.314 local terms energy: -108.420886 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -26.545 flat angles P-C4'-P energy: -14.894 tors. eta vs tors. theta energy: -20.946 Dist. restrs. and SS energy: 7.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -288.075777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.075777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.923907 (E_RNA) where: Base-Base interactions energy: -192.380 where: short stacking energy: -76.889 Base-Backbone interact. energy: -0.230 local terms energy: -101.299530 where: bonds (distance) C4'-P energy: -19.674 bonds (distance) P-C4' energy: -28.820 flat angles C4'-P-C4' energy: -21.587 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -13.276 Dist. restrs. and SS energy: 4.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.985 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -258.706733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.706733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.670054 (E_RNA) where: Base-Base interactions energy: -170.818 where: short stacking energy: -66.053 Base-Backbone interact. energy: 0.051 local terms energy: -88.903153 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -22.995 flat angles C4'-P-C4' energy: -24.001 flat angles P-C4'-P energy: -10.212 tors. eta vs tors. theta energy: -8.942 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -253.522013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.522013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.023372 (E_RNA) where: Base-Base interactions energy: -185.166 where: short stacking energy: -74.681 Base-Backbone interact. energy: -0.510 local terms energy: -77.347278 where: bonds (distance) C4'-P energy: -14.371 bonds (distance) P-C4' energy: -22.347 flat angles C4'-P-C4' energy: -21.288 flat angles P-C4'-P energy: -11.619 tors. eta vs tors. theta energy: -7.722 Dist. restrs. and SS energy: 9.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -229.896086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.896086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.950955 (E_RNA) where: Base-Base interactions energy: -151.326 where: short stacking energy: -67.481 Base-Backbone interact. energy: -0.153 local terms energy: -81.471512 where: bonds (distance) C4'-P energy: -19.918 bonds (distance) P-C4' energy: -16.289 flat angles C4'-P-C4' energy: -21.486 flat angles P-C4'-P energy: -10.848 tors. eta vs tors. theta energy: -12.931 Dist. restrs. and SS energy: 3.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -396.687744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.687744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.765104 (E_RNA) where: Base-Base interactions energy: -268.504 where: short stacking energy: -120.260 Base-Backbone interact. energy: -1.063 local terms energy: -127.198833 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -29.124 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -362.008590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.008590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.055715 (E_RNA) where: Base-Base interactions energy: -251.032 where: short stacking energy: -102.980 Base-Backbone interact. energy: -0.747 local terms energy: -110.277472 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -24.684 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -16.296 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -361.445124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.445124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.447318 (E_RNA) where: Base-Base interactions energy: -238.769 where: short stacking energy: -105.994 Base-Backbone interact. energy: -0.319 local terms energy: -123.358894 where: bonds (distance) C4'-P energy: -26.005 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -27.176 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -22.406 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -332.655200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.655200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.954746 (E_RNA) where: Base-Base interactions energy: -217.835 where: short stacking energy: -92.047 Base-Backbone interact. energy: -0.348 local terms energy: -115.024547 where: bonds (distance) C4'-P energy: -16.969 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -24.961 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: -27.754 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -335.889586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.889586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.404566 (E_RNA) where: Base-Base interactions energy: -222.252 where: short stacking energy: -92.923 Base-Backbone interact. energy: -0.439 local terms energy: -113.713388 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -29.077 flat angles C4'-P-C4' energy: -22.564 flat angles P-C4'-P energy: -16.348 tors. eta vs tors. theta energy: -19.548 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -315.655845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.655845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.026551 (E_RNA) where: Base-Base interactions energy: -222.887 where: short stacking energy: -101.419 Base-Backbone interact. energy: -0.303 local terms energy: -98.836195 where: bonds (distance) C4'-P energy: -20.514 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -19.073 flat angles P-C4'-P energy: -13.115 tors. eta vs tors. theta energy: -19.500 Dist. restrs. and SS energy: 6.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -286.729992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.729992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.187851 (E_RNA) where: Base-Base interactions energy: -195.514 where: short stacking energy: -87.367 Base-Backbone interact. energy: -0.206 local terms energy: -97.468253 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -19.284 flat angles P-C4'-P energy: -15.582 tors. eta vs tors. theta energy: -15.767 Dist. restrs. and SS energy: 6.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -287.090025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.090025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.616142 (E_RNA) where: Base-Base interactions energy: -200.836 where: short stacking energy: -82.411 Base-Backbone interact. energy: -0.063 local terms energy: -86.716944 where: bonds (distance) C4'-P energy: -20.064 bonds (distance) P-C4' energy: -30.752 flat angles C4'-P-C4' energy: -21.661 flat angles P-C4'-P energy: -1.517 tors. eta vs tors. theta energy: -12.722 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -260.926767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.926767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.579441 (E_RNA) where: Base-Base interactions energy: -186.631 where: short stacking energy: -80.239 Base-Backbone interact. energy: -0.450 local terms energy: -80.498620 where: bonds (distance) C4'-P energy: -19.072 bonds (distance) P-C4' energy: -17.768 flat angles C4'-P-C4' energy: -13.414 flat angles P-C4'-P energy: -7.480 tors. eta vs tors. theta energy: -22.764 Dist. restrs. and SS energy: 6.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -226.328298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.328298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.779971 (E_RNA) where: Base-Base interactions energy: -143.693 where: short stacking energy: -65.027 Base-Backbone interact. energy: -0.095 local terms energy: -89.992072 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -21.394 flat angles C4'-P-C4' energy: -17.773 flat angles P-C4'-P energy: -14.379 tors. eta vs tors. theta energy: -14.516 Dist. restrs. and SS energy: 7.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -367.901106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.901106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.105953 (E_RNA) where: Base-Base interactions energy: -250.767 where: short stacking energy: -109.228 Base-Backbone interact. energy: 0.413 local terms energy: -117.751208 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -23.230 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -22.963 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -391.338769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.338769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.391668 (E_RNA) where: Base-Base interactions energy: -259.943 where: short stacking energy: -115.752 Base-Backbone interact. energy: -0.512 local terms energy: -130.936357 where: bonds (distance) C4'-P energy: -28.389 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -28.224 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -372.094164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.094164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.290391 (E_RNA) where: Base-Base interactions energy: -251.594 where: short stacking energy: -121.764 Base-Backbone interact. energy: -0.280 local terms energy: -120.416499 where: bonds (distance) C4'-P energy: -27.160 bonds (distance) P-C4' energy: -22.113 flat angles C4'-P-C4' energy: -27.412 flat angles P-C4'-P energy: -15.945 tors. eta vs tors. theta energy: -27.785 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -317.612054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.612054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.943006 (E_RNA) where: Base-Base interactions energy: -220.400 where: short stacking energy: -89.592 Base-Backbone interact. energy: -0.325 local terms energy: -100.686295 where: bonds (distance) C4'-P energy: -24.485 bonds (distance) P-C4' energy: -16.492 flat angles C4'-P-C4' energy: -22.074 flat angles P-C4'-P energy: -15.305 tors. eta vs tors. theta energy: -22.331 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.468 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -310.914107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.914107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.917003 (E_RNA) where: Base-Base interactions energy: -208.075 where: short stacking energy: -87.964 Base-Backbone interact. energy: -0.109 local terms energy: -109.732786 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -14.818 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -20.467 Dist. restrs. and SS energy: 7.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -316.293828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.293828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.462945 (E_RNA) where: Base-Base interactions energy: -225.944 where: short stacking energy: -89.639 Base-Backbone interact. energy: -1.650 local terms energy: -88.868308 where: bonds (distance) C4'-P energy: -17.870 bonds (distance) P-C4' energy: -26.897 flat angles C4'-P-C4' energy: -16.862 flat angles P-C4'-P energy: -10.561 tors. eta vs tors. theta energy: -16.679 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -301.654694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.654694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.740616 (E_RNA) where: Base-Base interactions energy: -194.340 where: short stacking energy: -79.251 Base-Backbone interact. energy: -0.312 local terms energy: -108.088914 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -24.567 flat angles P-C4'-P energy: -16.849 tors. eta vs tors. theta energy: -11.486 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -292.784825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.784825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.467737 (E_RNA) where: Base-Base interactions energy: -200.768 where: short stacking energy: -95.690 Base-Backbone interact. energy: -0.361 local terms energy: -98.742384 where: bonds (distance) C4'-P energy: -21.819 bonds (distance) P-C4' energy: -20.299 flat angles C4'-P-C4' energy: -27.101 flat angles P-C4'-P energy: -16.260 tors. eta vs tors. theta energy: -13.264 Dist. restrs. and SS energy: 6.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -269.630747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.630747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.443564 (E_RNA) where: Base-Base interactions energy: -190.449 where: short stacking energy: -80.476 Base-Backbone interact. energy: 0.233 local terms energy: -87.227418 where: bonds (distance) C4'-P energy: -19.799 bonds (distance) P-C4' energy: -22.765 flat angles C4'-P-C4' energy: -13.922 flat angles P-C4'-P energy: -10.175 tors. eta vs tors. theta energy: -20.566 Dist. restrs. and SS energy: 7.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -215.610472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.610472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.789158 (E_RNA) where: Base-Base interactions energy: -134.588 where: short stacking energy: -67.350 Base-Backbone interact. energy: 0.961 local terms energy: -91.162619 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -27.762 flat angles C4'-P-C4' energy: -19.588 flat angles P-C4'-P energy: -14.554 tors. eta vs tors. theta energy: -7.843 Dist. restrs. and SS energy: 9.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -359.934736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.934736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.993062 (E_RNA) where: Base-Base interactions energy: -239.755 where: short stacking energy: -98.538 Base-Backbone interact. energy: -0.350 local terms energy: -119.888692 where: bonds (distance) C4'-P energy: -22.543 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -26.632 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -22.290 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -383.761621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.761621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.900160 (E_RNA) where: Base-Base interactions energy: -258.042 where: short stacking energy: -116.116 Base-Backbone interact. energy: -0.704 local terms energy: -125.153765 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -24.420 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -29.726 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -363.840232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.840232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.169109 (E_RNA) where: Base-Base interactions energy: -251.279 where: short stacking energy: -116.335 Base-Backbone interact. energy: -0.966 local terms energy: -111.923644 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -27.594 flat angles P-C4'-P energy: -9.691 tors. eta vs tors. theta energy: -27.569 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -339.900068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.900068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.795155 (E_RNA) where: Base-Base interactions energy: -231.923 where: short stacking energy: -105.265 Base-Backbone interact. energy: -0.536 local terms energy: -114.336003 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -23.628 flat angles C4'-P-C4' energy: -26.040 flat angles P-C4'-P energy: -14.945 tors. eta vs tors. theta energy: -26.604 Dist. restrs. and SS energy: 6.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -326.640790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.640790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.997084 (E_RNA) where: Base-Base interactions energy: -226.251 where: short stacking energy: -95.385 Base-Backbone interact. energy: -0.555 local terms energy: -103.898703 where: bonds (distance) C4'-P energy: -23.669 bonds (distance) P-C4' energy: -21.822 flat angles C4'-P-C4' energy: -21.425 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -17.848 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.708 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -312.287601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.287601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.364375 (E_RNA) where: Base-Base interactions energy: -203.406 where: short stacking energy: -70.673 Base-Backbone interact. energy: -0.085 local terms energy: -109.098651 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -20.593 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -16.466 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -277.232122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.232122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.256318 (E_RNA) where: Base-Base interactions energy: -198.675 where: short stacking energy: -72.435 Base-Backbone interact. energy: 0.732 local terms energy: -79.312595 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -14.030 flat angles C4'-P-C4' energy: -20.963 flat angles P-C4'-P energy: -14.586 tors. eta vs tors. theta energy: -8.377 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -298.421012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.421012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.156932 (E_RNA) where: Base-Base interactions energy: -212.848 where: short stacking energy: -91.834 Base-Backbone interact. energy: -0.290 local terms energy: -91.018521 where: bonds (distance) C4'-P energy: -20.416 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -18.779 flat angles P-C4'-P energy: -15.145 tors. eta vs tors. theta energy: -15.655 Dist. restrs. and SS energy: 5.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -279.975554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.975554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.564418 (E_RNA) where: Base-Base interactions energy: -178.352 where: short stacking energy: -81.379 Base-Backbone interact. energy: -0.876 local terms energy: -108.152305 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -28.461 flat angles C4'-P-C4' energy: -25.429 flat angles P-C4'-P energy: -16.904 tors. eta vs tors. theta energy: -13.160 Dist. restrs. and SS energy: 6.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.816 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -229.161755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.161755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.302216 (E_RNA) where: Base-Base interactions energy: -144.537 where: short stacking energy: -61.416 Base-Backbone interact. energy: -0.316 local terms energy: -92.449936 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -14.175 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -10.031 Dist. restrs. and SS energy: 8.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -395.103311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.103311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.398052 (E_RNA) where: Base-Base interactions energy: -265.412 where: short stacking energy: -121.472 Base-Backbone interact. energy: -0.737 local terms energy: -129.249006 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -27.579 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -28.899 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -343.644117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.644117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.696260 (E_RNA) where: Base-Base interactions energy: -236.410 where: short stacking energy: -99.685 Base-Backbone interact. energy: 0.035 local terms energy: -107.320942 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -15.007 tors. eta vs tors. theta energy: -18.881 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -346.383280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.383280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.397904 (E_RNA) where: Base-Base interactions energy: -235.591 where: short stacking energy: -110.998 Base-Backbone interact. energy: -0.721 local terms energy: -116.086635 where: bonds (distance) C4'-P energy: -25.331 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -24.138 flat angles P-C4'-P energy: -19.683 tors. eta vs tors. theta energy: -23.243 Dist. restrs. and SS energy: 6.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -359.332522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.332522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.528891 (E_RNA) where: Base-Base interactions energy: -243.443 where: short stacking energy: -104.745 Base-Backbone interact. energy: -0.055 local terms energy: -116.112732 where: bonds (distance) C4'-P energy: -21.906 bonds (distance) P-C4' energy: -28.252 flat angles C4'-P-C4' energy: -24.786 flat angles P-C4'-P energy: -14.011 tors. eta vs tors. theta energy: -27.158 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -338.272181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.272181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.538464 (E_RNA) where: Base-Base interactions energy: -232.774 where: short stacking energy: -102.263 Base-Backbone interact. energy: -0.944 local terms energy: -106.086671 where: bonds (distance) C4'-P energy: -21.939 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -21.392 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -20.368 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.266 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -306.300993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.300993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.470707 (E_RNA) where: Base-Base interactions energy: -196.290 where: short stacking energy: -77.264 Base-Backbone interact. energy: -0.687 local terms energy: -109.493334 where: bonds (distance) C4'-P energy: -21.725 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -24.523 flat angles P-C4'-P energy: -17.158 tors. eta vs tors. theta energy: -19.415 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -309.109373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.109373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.940051 (E_RNA) where: Base-Base interactions energy: -207.612 where: short stacking energy: -95.374 Base-Backbone interact. energy: 0.291 local terms energy: -107.618703 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -24.617 flat angles C4'-P-C4' energy: -27.264 flat angles P-C4'-P energy: -14.823 tors. eta vs tors. theta energy: -19.344 Dist. restrs. and SS energy: 5.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -293.914269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.914269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.329870 (E_RNA) where: Base-Base interactions energy: -202.417 where: short stacking energy: -72.792 Base-Backbone interact. energy: -0.602 local terms energy: -91.311055 where: bonds (distance) C4'-P energy: -23.538 bonds (distance) P-C4' energy: -28.467 flat angles C4'-P-C4' energy: -17.178 flat angles P-C4'-P energy: -11.829 tors. eta vs tors. theta energy: -10.299 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -286.465635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.465635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.612841 (E_RNA) where: Base-Base interactions energy: -200.015 where: short stacking energy: -85.041 Base-Backbone interact. energy: -0.196 local terms energy: -93.401954 where: bonds (distance) C4'-P energy: -21.500 bonds (distance) P-C4' energy: -23.413 flat angles C4'-P-C4' energy: -22.629 flat angles P-C4'-P energy: -13.457 tors. eta vs tors. theta energy: -12.403 Dist. restrs. and SS energy: 7.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -201.813643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.813643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.524550 (E_RNA) where: Base-Base interactions energy: -124.070 where: short stacking energy: -40.941 Base-Backbone interact. energy: -0.053 local terms energy: -86.401831 where: bonds (distance) C4'-P energy: -20.221 bonds (distance) P-C4' energy: -19.910 flat angles C4'-P-C4' energy: -25.310 flat angles P-C4'-P energy: -15.225 tors. eta vs tors. theta energy: -5.736 Dist. restrs. and SS energy: 8.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -409.988804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.988804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.007104 (E_RNA) where: Base-Base interactions energy: -277.317 where: short stacking energy: -123.579 Base-Backbone interact. energy: 0.952 local terms energy: -133.642335 where: bonds (distance) C4'-P energy: -26.390 bonds (distance) P-C4' energy: -25.728 flat angles C4'-P-C4' energy: -29.418 flat angles P-C4'-P energy: -19.314 tors. eta vs tors. theta energy: -32.792 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -357.132749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.132749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.390639 (E_RNA) where: Base-Base interactions energy: -240.882 where: short stacking energy: -107.562 Base-Backbone interact. energy: -0.083 local terms energy: -116.426070 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -21.962 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -325.135323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.135323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.365111 (E_RNA) where: Base-Base interactions energy: -223.673 where: short stacking energy: -94.408 Base-Backbone interact. energy: -0.976 local terms energy: -106.716162 where: bonds (distance) C4'-P energy: -22.374 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -20.856 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -16.832 Dist. restrs. and SS energy: 6.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -367.984335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.984335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.036065 (E_RNA) where: Base-Base interactions energy: -249.885 where: short stacking energy: -109.810 Base-Backbone interact. energy: -0.410 local terms energy: -118.288533 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -27.935 flat angles C4'-P-C4' energy: -22.193 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -28.701 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -341.345339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.345339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.592614 (E_RNA) where: Base-Base interactions energy: -235.607 where: short stacking energy: -106.249 Base-Backbone interact. energy: -0.431 local terms energy: -107.649759 where: bonds (distance) C4'-P energy: -18.945 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -22.485 flat angles P-C4'-P energy: -12.798 tors. eta vs tors. theta energy: -30.246 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.096 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -325.177852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.177852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.647902 (E_RNA) where: Base-Base interactions energy: -216.668 where: short stacking energy: -87.530 Base-Backbone interact. energy: -0.712 local terms energy: -108.268502 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -25.939 flat angles C4'-P-C4' energy: -20.855 flat angles P-C4'-P energy: -18.352 tors. eta vs tors. theta energy: -19.041 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -290.818546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.818546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.055313 (E_RNA) where: Base-Base interactions energy: -204.731 where: short stacking energy: -86.959 Base-Backbone interact. energy: -0.303 local terms energy: -91.021723 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -22.216 flat angles C4'-P-C4' energy: -17.361 flat angles P-C4'-P energy: -13.312 tors. eta vs tors. theta energy: -16.493 Dist. restrs. and SS energy: 5.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -261.214424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.214424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.960134 (E_RNA) where: Base-Base interactions energy: -179.401 where: short stacking energy: -73.638 Base-Backbone interact. energy: -0.049 local terms energy: -91.809133 where: bonds (distance) C4'-P energy: -16.688 bonds (distance) P-C4' energy: -22.174 flat angles C4'-P-C4' energy: -20.121 flat angles P-C4'-P energy: -17.806 tors. eta vs tors. theta energy: -15.020 Dist. restrs. and SS energy: 8.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.299 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -277.628353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.628353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.445635 (E_RNA) where: Base-Base interactions energy: -189.413 where: short stacking energy: -71.913 Base-Backbone interact. energy: -0.233 local terms energy: -88.799980 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -20.166 flat angles C4'-P-C4' energy: -23.447 flat angles P-C4'-P energy: -16.588 tors. eta vs tors. theta energy: -7.756 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -219.127682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.127682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.827286 (E_RNA) where: Base-Base interactions energy: -144.402 where: short stacking energy: -52.922 Base-Backbone interact. energy: -0.234 local terms energy: -84.190711 where: bonds (distance) C4'-P energy: -17.727 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -21.216 flat angles P-C4'-P energy: -15.098 tors. eta vs tors. theta energy: -6.391 Dist. restrs. and SS energy: 9.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -405.717240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.717240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.770630 (E_RNA) where: Base-Base interactions energy: -273.939 where: short stacking energy: -121.948 Base-Backbone interact. energy: -0.498 local terms energy: -131.333346 where: bonds (distance) C4'-P energy: -24.776 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -18.818 tors. eta vs tors. theta energy: -31.953 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -350.831872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.831872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.922652 (E_RNA) where: Base-Base interactions energy: -237.531 where: short stacking energy: -102.954 Base-Backbone interact. energy: -0.620 local terms energy: -112.771171 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -26.485 flat angles C4'-P-C4' energy: -23.484 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -21.458 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -358.576433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.576433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.656031 (E_RNA) where: Base-Base interactions energy: -237.092 where: short stacking energy: -97.317 Base-Backbone interact. energy: -0.219 local terms energy: -123.442380 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -25.910 flat angles P-C4'-P energy: -17.773 tors. eta vs tors. theta energy: -28.091 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.097 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -321.362712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.362712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.090136 (E_RNA) where: Base-Base interactions energy: -217.446 where: short stacking energy: -95.732 Base-Backbone interact. energy: 0.204 local terms energy: -111.847998 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -23.057 flat angles P-C4'-P energy: -17.014 tors. eta vs tors. theta energy: -23.386 Dist. restrs. and SS energy: 7.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -326.974537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.974537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.400247 (E_RNA) where: Base-Base interactions energy: -211.095 where: short stacking energy: -89.368 Base-Backbone interact. energy: -0.883 local terms energy: -115.626817 where: bonds (distance) C4'-P energy: -27.458 bonds (distance) P-C4' energy: -25.153 flat angles C4'-P-C4' energy: -22.720 flat angles P-C4'-P energy: -16.218 tors. eta vs tors. theta energy: -24.077 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -335.578689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.578689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.665441 (E_RNA) where: Base-Base interactions energy: -229.567 where: short stacking energy: -95.927 Base-Backbone interact. energy: -0.338 local terms energy: -105.760335 where: bonds (distance) C4'-P energy: -14.487 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -23.568 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -19.787 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -269.379428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.379428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.015264 (E_RNA) where: Base-Base interactions energy: -180.316 where: short stacking energy: -75.834 Base-Backbone interact. energy: -0.758 local terms energy: -96.080494 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -20.377 flat angles P-C4'-P energy: -12.542 tors. eta vs tors. theta energy: -13.361 Dist. restrs. and SS energy: 6.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.139 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -284.550121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.550121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.723235 (E_RNA) where: Base-Base interactions energy: -199.096 where: short stacking energy: -86.582 Base-Backbone interact. energy: -0.196 local terms energy: -91.430460 where: bonds (distance) C4'-P energy: -21.853 bonds (distance) P-C4' energy: -20.187 flat angles C4'-P-C4' energy: -18.125 flat angles P-C4'-P energy: -12.698 tors. eta vs tors. theta energy: -18.567 Dist. restrs. and SS energy: 6.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -278.501622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.501622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.987363 (E_RNA) where: Base-Base interactions energy: -196.045 where: short stacking energy: -79.512 Base-Backbone interact. energy: -0.498 local terms energy: -82.445185 where: bonds (distance) C4'-P energy: -15.520 bonds (distance) P-C4' energy: -20.487 flat angles C4'-P-C4' energy: -17.752 flat angles P-C4'-P energy: -13.543 tors. eta vs tors. theta energy: -15.142 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -233.140032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.140032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.844799 (E_RNA) where: Base-Base interactions energy: -141.197 where: short stacking energy: -65.092 Base-Backbone interact. energy: 1.499 local terms energy: -100.146566 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -28.400 flat angles C4'-P-C4' energy: -23.238 flat angles P-C4'-P energy: -12.844 tors. eta vs tors. theta energy: -12.489 Dist. restrs. and SS energy: 6.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -402.284155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.284155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.315604 (E_RNA) where: Base-Base interactions energy: -268.668 where: short stacking energy: -125.767 Base-Backbone interact. energy: 1.889 local terms energy: -135.536571 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -29.239 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -16.885 tors. eta vs tors. theta energy: -33.279 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -372.032466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.032466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.062939 (E_RNA) where: Base-Base interactions energy: -257.671 where: short stacking energy: -119.403 Base-Backbone interact. energy: -1.179 local terms energy: -113.213037 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -24.859 flat angles C4'-P-C4' energy: -25.754 flat angles P-C4'-P energy: -9.920 tors. eta vs tors. theta energy: -27.650 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -340.693409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.693409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.910172 (E_RNA) where: Base-Base interactions energy: -224.308 where: short stacking energy: -98.243 Base-Backbone interact. energy: -0.292 local terms energy: -116.310805 where: bonds (distance) C4'-P energy: -29.126 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -23.724 flat angles P-C4'-P energy: -14.812 tors. eta vs tors. theta energy: -20.576 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -339.288466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.288466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.383748 (E_RNA) where: Base-Base interactions energy: -217.327 where: short stacking energy: -93.879 Base-Backbone interact. energy: -0.699 local terms energy: -121.357967 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -26.931 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -21.216 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -326.901534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.901534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.780578 (E_RNA) where: Base-Base interactions energy: -219.728 where: short stacking energy: -105.248 Base-Backbone interact. energy: -0.021 local terms energy: -113.031207 where: bonds (distance) C4'-P energy: -22.987 bonds (distance) P-C4' energy: -29.203 flat angles C4'-P-C4' energy: -26.139 flat angles P-C4'-P energy: -16.209 tors. eta vs tors. theta energy: -18.494 Dist. restrs. and SS energy: 5.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -335.973493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.973493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.307362 (E_RNA) where: Base-Base interactions energy: -225.180 where: short stacking energy: -97.586 Base-Backbone interact. energy: 0.408 local terms energy: -111.535216 where: bonds (distance) C4'-P energy: -15.894 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -27.587 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -22.490 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -277.958439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.958439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.462382 (E_RNA) where: Base-Base interactions energy: -179.217 where: short stacking energy: -76.941 Base-Backbone interact. energy: -0.555 local terms energy: -106.815655 where: bonds (distance) C4'-P energy: -23.856 bonds (distance) P-C4' energy: -26.830 flat angles C4'-P-C4' energy: -24.270 flat angles P-C4'-P energy: -16.362 tors. eta vs tors. theta energy: -15.497 Dist. restrs. and SS energy: 5.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.125 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -278.064683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.064683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.580900 (E_RNA) where: Base-Base interactions energy: -194.325 where: short stacking energy: -93.674 Base-Backbone interact. energy: 1.176 local terms energy: -90.432218 where: bonds (distance) C4'-P energy: -15.220 bonds (distance) P-C4' energy: -20.526 flat angles C4'-P-C4' energy: -17.719 flat angles P-C4'-P energy: -17.410 tors. eta vs tors. theta energy: -19.557 Dist. restrs. and SS energy: 5.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -297.609714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.609714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.654569 (E_RNA) where: Base-Base interactions energy: -194.843 where: short stacking energy: -82.482 Base-Backbone interact. energy: -0.214 local terms energy: -108.598492 where: bonds (distance) C4'-P energy: -18.307 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -22.593 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -22.471 Dist. restrs. and SS energy: 6.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -233.930253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.930253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.896717 (E_RNA) where: Base-Base interactions energy: -141.117 where: short stacking energy: -74.651 Base-Backbone interact. energy: -0.238 local terms energy: -99.541493 where: bonds (distance) C4'-P energy: -18.305 bonds (distance) P-C4' energy: -28.231 flat angles C4'-P-C4' energy: -22.821 flat angles P-C4'-P energy: -15.353 tors. eta vs tors. theta energy: -14.832 Dist. restrs. and SS energy: 6.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -408.203267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.203267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.225100 (E_RNA) where: Base-Base interactions energy: -274.952 where: short stacking energy: -121.896 Base-Backbone interact. energy: -0.345 local terms energy: -132.928191 where: bonds (distance) C4'-P energy: -21.698 bonds (distance) P-C4' energy: -31.090 flat angles C4'-P-C4' energy: -26.089 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: -34.410 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -370.887257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.887257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.014812 (E_RNA) where: Base-Base interactions energy: -255.326 where: short stacking energy: -112.688 Base-Backbone interact. energy: -0.219 local terms energy: -116.808554 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -21.945 flat angles C4'-P-C4' energy: -24.227 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -27.548 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.339 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -346.062601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.062601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.100648 (E_RNA) where: Base-Base interactions energy: -239.515 where: short stacking energy: -105.778 Base-Backbone interact. energy: -0.899 local terms energy: -105.687044 where: bonds (distance) C4'-P energy: -19.152 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -24.853 flat angles P-C4'-P energy: -14.652 tors. eta vs tors. theta energy: -21.454 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -335.474985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.474985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.498898 (E_RNA) where: Base-Base interactions energy: -229.104 where: short stacking energy: -95.602 Base-Backbone interact. energy: -0.944 local terms energy: -105.450858 where: bonds (distance) C4'-P energy: -15.149 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -27.005 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -18.184 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -336.122120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.122120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.319775 (E_RNA) where: Base-Base interactions energy: -223.081 where: short stacking energy: -94.094 Base-Backbone interact. energy: -1.007 local terms energy: -113.756257 where: bonds (distance) C4'-P energy: -22.146 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -25.984 flat angles P-C4'-P energy: -16.288 tors. eta vs tors. theta energy: -22.058 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.524 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -298.096743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.096743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.712805 (E_RNA) where: Base-Base interactions energy: -207.917 where: short stacking energy: -87.731 Base-Backbone interact. energy: 0.830 local terms energy: -98.625447 where: bonds (distance) C4'-P energy: -20.863 bonds (distance) P-C4' energy: -21.884 flat angles C4'-P-C4' energy: -22.424 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -15.440 Dist. restrs. and SS energy: 7.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -299.728241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.728241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.233632 (E_RNA) where: Base-Base interactions energy: -206.166 where: short stacking energy: -101.692 Base-Backbone interact. energy: 1.416 local terms energy: -98.484048 where: bonds (distance) C4'-P energy: -16.913 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -17.433 flat angles P-C4'-P energy: -14.670 tors. eta vs tors. theta energy: -22.710 Dist. restrs. and SS energy: 3.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -276.615943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.615943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.884211 (E_RNA) where: Base-Base interactions energy: -198.053 where: short stacking energy: -88.752 Base-Backbone interact. energy: -0.294 local terms energy: -86.960649 where: bonds (distance) C4'-P energy: -13.443 bonds (distance) P-C4' energy: -16.833 flat angles C4'-P-C4' energy: -24.741 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -14.237 Dist. restrs. and SS energy: 7.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.423 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -257.639298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.639298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.492472 (E_RNA) where: Base-Base interactions energy: -176.004 where: short stacking energy: -85.357 Base-Backbone interact. energy: -0.400 local terms energy: -85.087843 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -20.168 flat angles C4'-P-C4' energy: -11.205 flat angles P-C4'-P energy: -15.631 tors. eta vs tors. theta energy: -19.705 Dist. restrs. and SS energy: 3.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -264.747546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.747546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.614045 (E_RNA) where: Base-Base interactions energy: -186.565 where: short stacking energy: -71.007 Base-Backbone interact. energy: -0.903 local terms energy: -82.146476 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -19.822 flat angles C4'-P-C4' energy: -16.434 flat angles P-C4'-P energy: -9.641 tors. eta vs tors. theta energy: -15.571 Dist. restrs. and SS energy: 4.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -402.726724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.726724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.786962 (E_RNA) where: Base-Base interactions energy: -270.358 where: short stacking energy: -124.397 Base-Backbone interact. energy: -0.523 local terms energy: -131.906326 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -27.895 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -33.207 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -395.542413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.542413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.596614 (E_RNA) where: Base-Base interactions energy: -270.387 where: short stacking energy: -130.294 Base-Backbone interact. energy: -0.868 local terms energy: -124.755627 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -21.611 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -11.864 tors. eta vs tors. theta energy: -34.430 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -353.835897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.835897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.866730 (E_RNA) where: Base-Base interactions energy: -244.625 where: short stacking energy: -112.205 Base-Backbone interact. energy: -0.998 local terms energy: -108.861616 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -23.410 flat angles P-C4'-P energy: -14.242 tors. eta vs tors. theta energy: -21.511 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.617 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -351.918698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.918698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.992579 (E_RNA) where: Base-Base interactions energy: -243.157 where: short stacking energy: -103.075 Base-Backbone interact. energy: -1.127 local terms energy: -108.069312 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -20.046 flat angles P-C4'-P energy: -18.367 tors. eta vs tors. theta energy: -24.012 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -314.308781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.308781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.444195 (E_RNA) where: Base-Base interactions energy: -221.252 where: short stacking energy: -85.445 Base-Backbone interact. energy: 2.769 local terms energy: -95.960550 where: bonds (distance) C4'-P energy: -18.895 bonds (distance) P-C4' energy: -21.622 flat angles C4'-P-C4' energy: -21.942 flat angles P-C4'-P energy: -16.422 tors. eta vs tors. theta energy: -17.080 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -300.362455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.362455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.921642 (E_RNA) where: Base-Base interactions energy: -207.488 where: short stacking energy: -91.009 Base-Backbone interact. energy: 0.585 local terms energy: -100.097045 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -23.315 flat angles C4'-P-C4' energy: -27.122 flat angles P-C4'-P energy: -15.917 tors. eta vs tors. theta energy: -14.529 Dist. restrs. and SS energy: 6.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -290.891988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.891988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.116954 (E_RNA) where: Base-Base interactions energy: -196.901 where: short stacking energy: -89.684 Base-Backbone interact. energy: 0.113 local terms energy: -98.328982 where: bonds (distance) C4'-P energy: -20.219 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -17.167 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -15.932 Dist. restrs. and SS energy: 4.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -235.535081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.535081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.816867 (E_RNA) where: Base-Base interactions energy: -160.656 where: short stacking energy: -71.357 Base-Backbone interact. energy: 0.781 local terms energy: -81.941882 where: bonds (distance) C4'-P energy: -12.220 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -17.416 flat angles P-C4'-P energy: -10.947 tors. eta vs tors. theta energy: -15.001 Dist. restrs. and SS energy: 6.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -278.857938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.857938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.671845 (E_RNA) where: Base-Base interactions energy: -193.450 where: short stacking energy: -78.889 Base-Backbone interact. energy: -0.825 local terms energy: -93.222300 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -19.534 flat angles P-C4'-P energy: -19.205 tors. eta vs tors. theta energy: -11.103 Dist. restrs. and SS energy: 7.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.825 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -270.007874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.007874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.029913 (E_RNA) where: Base-Base interactions energy: -176.133 where: short stacking energy: -65.713 Base-Backbone interact. energy: -0.565 local terms energy: -97.332032 where: bonds (distance) C4'-P energy: -25.226 bonds (distance) P-C4' energy: -24.781 flat angles C4'-P-C4' energy: -26.425 flat angles P-C4'-P energy: -11.324 tors. eta vs tors. theta energy: -9.576 Dist. restrs. and SS energy: 4.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -410.844517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.844517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.008383 (E_RNA) where: Base-Base interactions energy: -275.728 where: short stacking energy: -135.208 Base-Backbone interact. energy: -0.590 local terms energy: -135.276079 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -28.686 flat angles C4'-P-C4' energy: -25.767 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -37.283 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -383.416377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.416377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.459443 (E_RNA) where: Base-Base interactions energy: -253.434 where: short stacking energy: -112.518 Base-Backbone interact. energy: 0.017 local terms energy: -130.041981 where: bonds (distance) C4'-P energy: -28.283 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -25.411 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -26.451 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -340.228743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.228743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.366753 (E_RNA) where: Base-Base interactions energy: -237.467 where: short stacking energy: -104.085 Base-Backbone interact. energy: -0.445 local terms energy: -102.916653 where: bonds (distance) C4'-P energy: -23.112 bonds (distance) P-C4' energy: -18.851 flat angles C4'-P-C4' energy: -23.873 flat angles P-C4'-P energy: -13.436 tors. eta vs tors. theta energy: -23.644 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -344.020805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.020805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.544423 (E_RNA) where: Base-Base interactions energy: -239.049 where: short stacking energy: -111.185 Base-Backbone interact. energy: -0.340 local terms energy: -106.436400 where: bonds (distance) C4'-P energy: -22.763 bonds (distance) P-C4' energy: -19.516 flat angles C4'-P-C4' energy: -22.979 flat angles P-C4'-P energy: -14.068 tors. eta vs tors. theta energy: -27.110 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.281 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -310.433134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.433134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.847399 (E_RNA) where: Base-Base interactions energy: -204.408 where: short stacking energy: -82.483 Base-Backbone interact. energy: -0.447 local terms energy: -111.991943 where: bonds (distance) C4'-P energy: -23.127 bonds (distance) P-C4' energy: -28.568 flat angles C4'-P-C4' energy: -23.568 flat angles P-C4'-P energy: -18.421 tors. eta vs tors. theta energy: -18.308 Dist. restrs. and SS energy: 6.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -338.079893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.079893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.211580 (E_RNA) where: Base-Base interactions energy: -223.926 where: short stacking energy: -93.300 Base-Backbone interact. energy: -0.955 local terms energy: -113.331368 where: bonds (distance) C4'-P energy: -25.694 bonds (distance) P-C4' energy: -26.013 flat angles C4'-P-C4' energy: -24.777 flat angles P-C4'-P energy: -13.866 tors. eta vs tors. theta energy: -22.981 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -288.919751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.919751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.635100 (E_RNA) where: Base-Base interactions energy: -207.354 where: short stacking energy: -88.817 Base-Backbone interact. energy: -0.276 local terms energy: -85.004874 where: bonds (distance) C4'-P energy: -12.744 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -19.706 flat angles P-C4'-P energy: -12.203 tors. eta vs tors. theta energy: -17.697 Dist. restrs. and SS energy: 3.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -223.478779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.478779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.565547 (E_RNA) where: Base-Base interactions energy: -149.699 where: short stacking energy: -73.182 Base-Backbone interact. energy: -0.305 local terms energy: -82.562284 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -22.716 flat angles C4'-P-C4' energy: -16.899 flat angles P-C4'-P energy: -7.553 tors. eta vs tors. theta energy: -13.336 Dist. restrs. and SS energy: 9.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -280.567561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.567561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.409226 (E_RNA) where: Base-Base interactions energy: -188.590 where: short stacking energy: -73.439 Base-Backbone interact. energy: -0.358 local terms energy: -96.461768 where: bonds (distance) C4'-P energy: -16.920 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -23.201 flat angles P-C4'-P energy: -10.573 tors. eta vs tors. theta energy: -17.128 Dist. restrs. and SS energy: 4.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -283.179043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.179043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.052052 (E_RNA) where: Base-Base interactions energy: -197.439 where: short stacking energy: -85.734 Base-Backbone interact. energy: -0.669 local terms energy: -94.143541 where: bonds (distance) C4'-P energy: -14.633 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -26.551 flat angles P-C4'-P energy: -14.525 tors. eta vs tors. theta energy: -15.023 Dist. restrs. and SS energy: 6.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.199 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -408.417075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.417075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.536058 (E_RNA) where: Base-Base interactions energy: -279.324 where: short stacking energy: -134.467 Base-Backbone interact. energy: -0.016 local terms energy: -129.473911 where: bonds (distance) C4'-P energy: -18.691 bonds (distance) P-C4' energy: -27.103 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: -35.238 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -383.688184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.688184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.181146 (E_RNA) where: Base-Base interactions energy: -259.485 where: short stacking energy: -118.433 Base-Backbone interact. energy: 0.469 local terms energy: -125.164835 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -25.156 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -28.881 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -333.641307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.641307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.822717 (E_RNA) where: Base-Base interactions energy: -220.534 where: short stacking energy: -83.327 Base-Backbone interact. energy: -0.340 local terms energy: -114.695738 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -27.369 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -17.872 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.747 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -348.298796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.298796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.502281 (E_RNA) where: Base-Base interactions energy: -240.887 where: short stacking energy: -106.968 Base-Backbone interact. energy: 0.472 local terms energy: -108.167265 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -18.576 flat angles C4'-P-C4' energy: -20.231 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -25.059 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -318.747246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.747246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.271868 (E_RNA) where: Base-Base interactions energy: -216.253 where: short stacking energy: -103.370 Base-Backbone interact. energy: -0.115 local terms energy: -109.903780 where: bonds (distance) C4'-P energy: -20.137 bonds (distance) P-C4' energy: -19.025 flat angles C4'-P-C4' energy: -26.960 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -24.203 Dist. restrs. and SS energy: 7.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -304.574888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.574888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.121293 (E_RNA) where: Base-Base interactions energy: -211.564 where: short stacking energy: -101.033 Base-Backbone interact. energy: -0.158 local terms energy: -93.399697 where: bonds (distance) C4'-P energy: -21.931 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -20.908 flat angles P-C4'-P energy: -6.289 tors. eta vs tors. theta energy: -18.405 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -336.822237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.822237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.066614 (E_RNA) where: Base-Base interactions energy: -226.517 where: short stacking energy: -89.412 Base-Backbone interact. energy: 0.599 local terms energy: -111.148420 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -23.699 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -19.783 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -283.481678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.481678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.080655 (E_RNA) where: Base-Base interactions energy: -198.396 where: short stacking energy: -73.288 Base-Backbone interact. energy: 1.033 local terms energy: -95.717578 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -22.931 flat angles C4'-P-C4' energy: -22.670 flat angles P-C4'-P energy: -14.122 tors. eta vs tors. theta energy: -14.357 Dist. restrs. and SS energy: 9.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -209.786468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.786468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.609050 (E_RNA) where: Base-Base interactions energy: -135.499 where: short stacking energy: -57.117 Base-Backbone interact. energy: -0.208 local terms energy: -81.902255 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -23.160 flat angles C4'-P-C4' energy: -17.316 flat angles P-C4'-P energy: -11.586 tors. eta vs tors. theta energy: -8.611 Dist. restrs. and SS energy: 7.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -250.487419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.487419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.463238 (E_RNA) where: Base-Base interactions energy: -179.428 where: short stacking energy: -76.896 Base-Backbone interact. energy: -0.621 local terms energy: -84.143423 where: bonds (distance) C4'-P energy: -16.472 bonds (distance) P-C4' energy: -22.805 flat angles C4'-P-C4' energy: -20.384 flat angles P-C4'-P energy: -11.418 tors. eta vs tors. theta energy: -13.065 Dist. restrs. and SS energy: 9.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.729 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -413.102938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.102938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.188110 (E_RNA) where: Base-Base interactions energy: -287.508 where: short stacking energy: -142.089 Base-Backbone interact. energy: -0.132 local terms energy: -126.414936 where: bonds (distance) C4'-P energy: -22.246 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -25.893 flat angles P-C4'-P energy: -17.841 tors. eta vs tors. theta energy: -35.267 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.867 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -399.993033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.993033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.004192 (E_RNA) where: Base-Base interactions energy: -272.857 where: short stacking energy: -122.368 Base-Backbone interact. energy: -0.182 local terms energy: -126.965225 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -24.925 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: -27.149 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -362.073903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.073903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.149607 (E_RNA) where: Base-Base interactions energy: -238.854 where: short stacking energy: -98.715 Base-Backbone interact. energy: -1.440 local terms energy: -121.891148 where: bonds (distance) C4'-P energy: -21.255 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -24.432 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -325.999992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.999992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.082006 (E_RNA) where: Base-Base interactions energy: -224.851 where: short stacking energy: -85.675 Base-Backbone interact. energy: -0.422 local terms energy: -102.184539 where: bonds (distance) C4'-P energy: -24.941 bonds (distance) P-C4' energy: -20.354 flat angles C4'-P-C4' energy: -25.416 flat angles P-C4'-P energy: -14.645 tors. eta vs tors. theta energy: -16.828 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.375 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -305.801160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.801160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.915052 (E_RNA) where: Base-Base interactions energy: -206.333 where: short stacking energy: -93.910 Base-Backbone interact. energy: -0.764 local terms energy: -102.817591 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -24.335 flat angles P-C4'-P energy: -12.131 tors. eta vs tors. theta energy: -18.139 Dist. restrs. and SS energy: 4.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -312.061088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.061088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.232029 (E_RNA) where: Base-Base interactions energy: -207.964 where: short stacking energy: -84.199 Base-Backbone interact. energy: -0.566 local terms energy: -108.701597 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -24.974 flat angles P-C4'-P energy: -14.870 tors. eta vs tors. theta energy: -17.874 Dist. restrs. and SS energy: 5.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -317.879940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.879940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.208660 (E_RNA) where: Base-Base interactions energy: -223.631 where: short stacking energy: -89.670 Base-Backbone interact. energy: -0.292 local terms energy: -94.286269 where: bonds (distance) C4'-P energy: -20.506 bonds (distance) P-C4' energy: -23.251 flat angles C4'-P-C4' energy: -25.442 flat angles P-C4'-P energy: -9.577 tors. eta vs tors. theta energy: -15.511 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -288.500044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.500044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.350303 (E_RNA) where: Base-Base interactions energy: -205.666 where: short stacking energy: -78.296 Base-Backbone interact. energy: -0.650 local terms energy: -89.034842 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -20.926 flat angles C4'-P-C4' energy: -16.277 flat angles P-C4'-P energy: -14.580 tors. eta vs tors. theta energy: -11.632 Dist. restrs. and SS energy: 6.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -247.650037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.650037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.850462 (E_RNA) where: Base-Base interactions energy: -176.047 where: short stacking energy: -71.328 Base-Backbone interact. energy: -0.609 local terms energy: -83.016619 where: bonds (distance) C4'-P energy: -19.028 bonds (distance) P-C4' energy: -25.348 flat angles C4'-P-C4' energy: -21.189 flat angles P-C4'-P energy: -8.238 tors. eta vs tors. theta energy: -9.213 Dist. restrs. and SS energy: 8.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.822 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -225.723551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.723551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.721961 (E_RNA) where: Base-Base interactions energy: -146.845 where: short stacking energy: -69.101 Base-Backbone interact. energy: -0.201 local terms energy: -88.290352 where: bonds (distance) C4'-P energy: -16.752 bonds (distance) P-C4' energy: -19.493 flat angles C4'-P-C4' energy: -22.218 flat angles P-C4'-P energy: -17.030 tors. eta vs tors. theta energy: -12.797 Dist. restrs. and SS energy: 8.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.615 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -407.757932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.757932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.829655 (E_RNA) where: Base-Base interactions energy: -277.096 where: short stacking energy: -140.659 Base-Backbone interact. energy: -0.748 local terms energy: -129.985311 where: bonds (distance) C4'-P energy: -20.786 bonds (distance) P-C4' energy: -22.618 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -38.186 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -364.353978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.353978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.451553 (E_RNA) where: Base-Base interactions energy: -246.931 where: short stacking energy: -108.172 Base-Backbone interact. energy: -1.574 local terms energy: -115.946576 where: bonds (distance) C4'-P energy: -21.720 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -24.935 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -22.408 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -372.984845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.984845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.248135 (E_RNA) where: Base-Base interactions energy: -258.811 where: short stacking energy: -114.418 Base-Backbone interact. energy: 0.528 local terms energy: -114.964808 where: bonds (distance) C4'-P energy: -21.070 bonds (distance) P-C4' energy: -24.531 flat angles C4'-P-C4' energy: -23.407 flat angles P-C4'-P energy: -16.983 tors. eta vs tors. theta energy: -28.974 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -310.661272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.661272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.955580 (E_RNA) where: Base-Base interactions energy: -203.697 where: short stacking energy: -93.891 Base-Backbone interact. energy: -0.384 local terms energy: -107.874953 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -22.629 flat angles C4'-P-C4' energy: -23.005 flat angles P-C4'-P energy: -12.097 tors. eta vs tors. theta energy: -22.158 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -331.760161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.760161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.087642 (E_RNA) where: Base-Base interactions energy: -223.685 where: short stacking energy: -98.912 Base-Backbone interact. energy: -0.730 local terms energy: -108.472117 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -25.370 flat angles P-C4'-P energy: -9.668 tors. eta vs tors. theta energy: -23.687 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.800 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -324.583533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.583533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.908024 (E_RNA) where: Base-Base interactions energy: -227.982 where: short stacking energy: -95.873 Base-Backbone interact. energy: -0.609 local terms energy: -96.316926 where: bonds (distance) C4'-P energy: -18.150 bonds (distance) P-C4' energy: -20.729 flat angles C4'-P-C4' energy: -25.815 flat angles P-C4'-P energy: -13.753 tors. eta vs tors. theta energy: -17.870 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -305.992371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.992371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.075169 (E_RNA) where: Base-Base interactions energy: -213.316 where: short stacking energy: -89.767 Base-Backbone interact. energy: -1.060 local terms energy: -98.699062 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -20.602 flat angles C4'-P-C4' energy: -25.936 flat angles P-C4'-P energy: -12.265 tors. eta vs tors. theta energy: -18.840 Dist. restrs. and SS energy: 7.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -244.330803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.330803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.454021 (E_RNA) where: Base-Base interactions energy: -168.086 where: short stacking energy: -67.189 Base-Backbone interact. energy: -0.898 local terms energy: -86.013095 where: bonds (distance) C4'-P energy: -18.640 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -17.711 flat angles P-C4'-P energy: -14.568 tors. eta vs tors. theta energy: -8.075 Dist. restrs. and SS energy: 8.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.543 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -291.164610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.164610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.403568 (E_RNA) where: Base-Base interactions energy: -201.612 where: short stacking energy: -78.811 Base-Backbone interact. energy: -0.287 local terms energy: -94.505357 where: bonds (distance) C4'-P energy: -24.887 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -18.340 flat angles P-C4'-P energy: -11.916 tors. eta vs tors. theta energy: -13.088 Dist. restrs. and SS energy: 5.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -235.952114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.952114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.168608 (E_RNA) where: Base-Base interactions energy: -161.275 where: short stacking energy: -63.261 Base-Backbone interact. energy: 1.277 local terms energy: -84.170084 where: bonds (distance) C4'-P energy: -15.650 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -22.073 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -4.253 Dist. restrs. and SS energy: 8.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -410.211003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.211003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.256853 (E_RNA) where: Base-Base interactions energy: -273.004 where: short stacking energy: -131.099 Base-Backbone interact. energy: -0.437 local terms energy: -136.816483 where: bonds (distance) C4'-P energy: -24.146 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -28.450 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -36.081 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -362.957231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.957231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.098721 (E_RNA) where: Base-Base interactions energy: -242.775 where: short stacking energy: -108.712 Base-Backbone interact. energy: -1.657 local terms energy: -118.665888 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -26.390 flat angles P-C4'-P energy: -17.095 tors. eta vs tors. theta energy: -25.468 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -378.497778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.497778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.737202 (E_RNA) where: Base-Base interactions energy: -258.316 where: short stacking energy: -116.725 Base-Backbone interact. energy: 1.155 local terms energy: -121.576183 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -30.152 flat angles C4'-P-C4' energy: -26.382 flat angles P-C4'-P energy: -15.799 tors. eta vs tors. theta energy: -24.811 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -316.307200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.307200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.123222 (E_RNA) where: Base-Base interactions energy: -218.661 where: short stacking energy: -99.528 Base-Backbone interact. energy: -0.149 local terms energy: -98.313437 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -24.112 flat angles C4'-P-C4' energy: -21.497 flat angles P-C4'-P energy: -10.457 tors. eta vs tors. theta energy: -19.495 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -352.384150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.384150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.400976 (E_RNA) where: Base-Base interactions energy: -240.770 where: short stacking energy: -101.920 Base-Backbone interact. energy: -0.461 local terms energy: -111.437207 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -25.137 flat angles P-C4'-P energy: -18.432 tors. eta vs tors. theta energy: -23.853 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -350.634027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.634027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.794163 (E_RNA) where: Base-Base interactions energy: -236.915 where: short stacking energy: -113.129 Base-Backbone interact. energy: -0.242 local terms energy: -113.637372 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -27.794 flat angles P-C4'-P energy: -12.616 tors. eta vs tors. theta energy: -21.619 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -311.604291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.604291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.142250 (E_RNA) where: Base-Base interactions energy: -208.115 where: short stacking energy: -87.296 Base-Backbone interact. energy: -0.351 local terms energy: -109.676202 where: bonds (distance) C4'-P energy: -21.290 bonds (distance) P-C4' energy: -21.310 flat angles C4'-P-C4' energy: -24.878 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -19.991 Dist. restrs. and SS energy: 6.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -259.628323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.628323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.754561 (E_RNA) where: Base-Base interactions energy: -184.483 where: short stacking energy: -75.061 Base-Backbone interact. energy: -0.190 local terms energy: -86.859517 where: bonds (distance) C4'-P energy: -20.135 bonds (distance) P-C4' energy: -13.582 flat angles C4'-P-C4' energy: -19.561 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -15.669 Dist. restrs. and SS energy: 9.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.778 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -268.473075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.473075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.455636 (E_RNA) where: Base-Base interactions energy: -180.559 where: short stacking energy: -83.801 Base-Backbone interact. energy: 0.219 local terms energy: -98.115603 where: bonds (distance) C4'-P energy: -13.612 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -27.128 flat angles P-C4'-P energy: -15.050 tors. eta vs tors. theta energy: -15.864 Dist. restrs. and SS energy: 9.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -287.828704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.828704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.603115 (E_RNA) where: Base-Base interactions energy: -199.062 where: short stacking energy: -85.532 Base-Backbone interact. energy: -0.458 local terms energy: -95.083000 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -20.926 flat angles C4'-P-C4' energy: -18.891 flat angles P-C4'-P energy: -13.344 tors. eta vs tors. theta energy: -21.008 Dist. restrs. and SS energy: 6.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -398.547950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.547950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.565299 (E_RNA) where: Base-Base interactions energy: -271.121 where: short stacking energy: -124.551 Base-Backbone interact. energy: -0.284 local terms energy: -127.383348 where: bonds (distance) C4'-P energy: -28.124 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -23.144 flat angles P-C4'-P energy: -18.925 tors. eta vs tors. theta energy: -30.596 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -381.064549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.064549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.096769 (E_RNA) where: Base-Base interactions energy: -262.675 where: short stacking energy: -111.677 Base-Backbone interact. energy: -0.755 local terms energy: -117.666913 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -21.888 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -25.187 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -356.616738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.616738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.704474 (E_RNA) where: Base-Base interactions energy: -245.186 where: short stacking energy: -105.352 Base-Backbone interact. energy: -0.176 local terms energy: -113.027099 where: bonds (distance) C4'-P energy: -26.075 bonds (distance) P-C4' energy: -24.258 flat angles C4'-P-C4' energy: -26.051 flat angles P-C4'-P energy: -16.185 tors. eta vs tors. theta energy: -20.459 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.684 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -341.958294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.958294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.047105 (E_RNA) where: Base-Base interactions energy: -236.594 where: short stacking energy: -94.028 Base-Backbone interact. energy: -0.189 local terms energy: -107.350541 where: bonds (distance) C4'-P energy: -23.368 bonds (distance) P-C4' energy: -27.094 flat angles C4'-P-C4' energy: -22.690 flat angles P-C4'-P energy: -15.525 tors. eta vs tors. theta energy: -18.673 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.086 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -311.332001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.332001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.703946 (E_RNA) where: Base-Base interactions energy: -213.494 where: short stacking energy: -97.279 Base-Backbone interact. energy: 1.691 local terms energy: -99.901420 where: bonds (distance) C4'-P energy: -17.555 bonds (distance) P-C4' energy: -17.886 flat angles C4'-P-C4' energy: -25.230 flat angles P-C4'-P energy: -16.568 tors. eta vs tors. theta energy: -22.662 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -304.990447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.990447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.567073 (E_RNA) where: Base-Base interactions energy: -217.325 where: short stacking energy: -97.477 Base-Backbone interact. energy: -0.466 local terms energy: -94.775866 where: bonds (distance) C4'-P energy: -12.031 bonds (distance) P-C4' energy: -22.350 flat angles C4'-P-C4' energy: -23.326 flat angles P-C4'-P energy: -15.005 tors. eta vs tors. theta energy: -22.063 Dist. restrs. and SS energy: 7.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -333.325844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.325844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.420960 (E_RNA) where: Base-Base interactions energy: -227.147 where: short stacking energy: -91.535 Base-Backbone interact. energy: -1.218 local terms energy: -105.326719 where: bonds (distance) C4'-P energy: -20.613 bonds (distance) P-C4' energy: -21.400 flat angles C4'-P-C4' energy: -25.509 flat angles P-C4'-P energy: -19.022 tors. eta vs tors. theta energy: -18.782 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -283.256015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.256015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.230099 (E_RNA) where: Base-Base interactions energy: -190.373 where: short stacking energy: -79.495 Base-Backbone interact. energy: -0.407 local terms energy: -99.449764 where: bonds (distance) C4'-P energy: -21.527 bonds (distance) P-C4' energy: -13.665 flat angles C4'-P-C4' energy: -26.936 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: -19.112 Dist. restrs. and SS energy: 6.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -242.490989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.490989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.666099 (E_RNA) where: Base-Base interactions energy: -178.084 where: short stacking energy: -73.218 Base-Backbone interact. energy: -0.326 local terms energy: -75.430056 where: bonds (distance) C4'-P energy: -16.669 bonds (distance) P-C4' energy: -20.265 flat angles C4'-P-C4' energy: -16.219 flat angles P-C4'-P energy: -12.396 tors. eta vs tors. theta energy: -9.881 Dist. restrs. and SS energy: 7.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.173 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -246.095035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.095035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.548935 (E_RNA) where: Base-Base interactions energy: -167.327 where: short stacking energy: -61.970 Base-Backbone interact. energy: -0.256 local terms energy: -83.965248 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -22.404 flat angles C4'-P-C4' energy: -12.554 flat angles P-C4'-P energy: -11.042 tors. eta vs tors. theta energy: -13.385 Dist. restrs. and SS energy: 5.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -411.423045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.423045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.582240 (E_RNA) where: Base-Base interactions energy: -275.179 where: short stacking energy: -136.817 Base-Backbone interact. energy: 0.337 local terms energy: -136.740882 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -26.278 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -38.694 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -378.008963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.008963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.242721 (E_RNA) where: Base-Base interactions energy: -256.373 where: short stacking energy: -121.659 Base-Backbone interact. energy: -1.033 local terms energy: -120.837579 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -29.354 flat angles C4'-P-C4' energy: -26.658 flat angles P-C4'-P energy: -14.670 tors. eta vs tors. theta energy: -25.983 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -360.355485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.355485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.382548 (E_RNA) where: Base-Base interactions energy: -239.719 where: short stacking energy: -102.376 Base-Backbone interact. energy: -1.069 local terms energy: -121.489148 where: bonds (distance) C4'-P energy: -25.931 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -25.867 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -22.001 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.895 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -331.353578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.353578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.670451 (E_RNA) where: Base-Base interactions energy: -236.540 where: short stacking energy: -98.602 Base-Backbone interact. energy: -0.562 local terms energy: -95.438708 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -23.853 flat angles P-C4'-P energy: -13.123 tors. eta vs tors. theta energy: -13.725 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.870 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -322.552865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.552865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.691057 (E_RNA) where: Base-Base interactions energy: -226.487 where: short stacking energy: -95.171 Base-Backbone interact. energy: -0.377 local terms energy: -103.826661 where: bonds (distance) C4'-P energy: -21.136 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -24.686 flat angles P-C4'-P energy: -14.954 tors. eta vs tors. theta energy: -17.595 Dist. restrs. and SS energy: 8.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -305.387691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.387691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.589272 (E_RNA) where: Base-Base interactions energy: -213.405 where: short stacking energy: -91.184 Base-Backbone interact. energy: -0.330 local terms energy: -92.855097 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -20.759 flat angles C4'-P-C4' energy: -19.183 flat angles P-C4'-P energy: -11.624 tors. eta vs tors. theta energy: -17.753 Dist. restrs. and SS energy: 1.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -325.225073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.225073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.336474 (E_RNA) where: Base-Base interactions energy: -220.026 where: short stacking energy: -89.693 Base-Backbone interact. energy: 1.317 local terms energy: -107.250050 where: bonds (distance) C4'-P energy: -21.972 bonds (distance) P-C4' energy: -29.082 flat angles C4'-P-C4' energy: -21.128 flat angles P-C4'-P energy: -14.742 tors. eta vs tors. theta energy: -20.326 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -278.191353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.191353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.423266 (E_RNA) where: Base-Base interactions energy: -183.803 where: short stacking energy: -79.906 Base-Backbone interact. energy: -0.256 local terms energy: -100.363472 where: bonds (distance) C4'-P energy: -20.306 bonds (distance) P-C4' energy: -20.957 flat angles C4'-P-C4' energy: -26.457 flat angles P-C4'-P energy: -17.314 tors. eta vs tors. theta energy: -15.330 Dist. restrs. and SS energy: 6.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -282.519129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.519129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.397126 (E_RNA) where: Base-Base interactions energy: -206.670 where: short stacking energy: -78.304 Base-Backbone interact. energy: -0.658 local terms energy: -81.068310 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -20.854 flat angles P-C4'-P energy: -11.080 tors. eta vs tors. theta energy: -11.626 Dist. restrs. and SS energy: 5.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -238.461006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.461006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.995900 (E_RNA) where: Base-Base interactions energy: -163.225 where: short stacking energy: -71.749 Base-Backbone interact. energy: -0.293 local terms energy: -85.586536 where: bonds (distance) C4'-P energy: -18.765 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -20.851 flat angles P-C4'-P energy: -15.304 tors. eta vs tors. theta energy: -5.542 Dist. restrs. and SS energy: 6.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.109 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -403.684971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.684971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.996266 (E_RNA) where: Base-Base interactions energy: -272.367 where: short stacking energy: -133.268 Base-Backbone interact. energy: -0.388 local terms energy: -131.241754 where: bonds (distance) C4'-P energy: -27.491 bonds (distance) P-C4' energy: -21.410 flat angles C4'-P-C4' energy: -26.053 flat angles P-C4'-P energy: -15.760 tors. eta vs tors. theta energy: -40.528 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -355.269188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.269188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.313759 (E_RNA) where: Base-Base interactions energy: -236.608 where: short stacking energy: -104.591 Base-Backbone interact. energy: -1.924 local terms energy: -116.782127 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -30.904 flat angles C4'-P-C4' energy: -21.484 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -23.128 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -361.786605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.786605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.900005 (E_RNA) where: Base-Base interactions energy: -249.142 where: short stacking energy: -110.773 Base-Backbone interact. energy: -0.864 local terms energy: -111.894158 where: bonds (distance) C4'-P energy: -18.925 bonds (distance) P-C4' energy: -23.734 flat angles C4'-P-C4' energy: -23.931 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -28.178 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -319.104346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.104346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.547354 (E_RNA) where: Base-Base interactions energy: -219.091 where: short stacking energy: -99.938 Base-Backbone interact. energy: -0.206 local terms energy: -106.250015 where: bonds (distance) C4'-P energy: -16.750 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -14.471 tors. eta vs tors. theta energy: -17.625 Dist. restrs. and SS energy: 6.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -333.507537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.507537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.771390 (E_RNA) where: Base-Base interactions energy: -223.692 where: short stacking energy: -91.067 Base-Backbone interact. energy: -0.470 local terms energy: -109.826428 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -20.465 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -14.732 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -327.908936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.908936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.885837 (E_RNA) where: Base-Base interactions energy: -219.052 where: short stacking energy: -92.000 Base-Backbone interact. energy: 0.762 local terms energy: -110.595791 where: bonds (distance) C4'-P energy: -21.025 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -24.819 flat angles P-C4'-P energy: -18.256 tors. eta vs tors. theta energy: -21.798 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -310.608041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.608041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.381943 (E_RNA) where: Base-Base interactions energy: -209.389 where: short stacking energy: -89.969 Base-Backbone interact. energy: -0.685 local terms energy: -101.307662 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -20.686 flat angles P-C4'-P energy: -14.830 tors. eta vs tors. theta energy: -19.972 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -281.510216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.510216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.657534 (E_RNA) where: Base-Base interactions energy: -189.088 where: short stacking energy: -71.728 Base-Backbone interact. energy: 0.747 local terms energy: -97.316763 where: bonds (distance) C4'-P energy: -24.642 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -23.065 flat angles P-C4'-P energy: -9.543 tors. eta vs tors. theta energy: -11.647 Dist. restrs. and SS energy: 4.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -268.524878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.524878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.002815 (E_RNA) where: Base-Base interactions energy: -173.060 where: short stacking energy: -70.689 Base-Backbone interact. energy: -0.918 local terms energy: -102.645405 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -23.259 flat angles P-C4'-P energy: -17.031 tors. eta vs tors. theta energy: -10.886 Dist. restrs. and SS energy: 7.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.620 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -233.764707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.764707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.476909 (E_RNA) where: Base-Base interactions energy: -158.689 where: short stacking energy: -64.702 Base-Backbone interact. energy: 3.581 local terms energy: -86.628590 where: bonds (distance) C4'-P energy: -19.429 bonds (distance) P-C4' energy: -20.932 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -7.720 tors. eta vs tors. theta energy: -10.132 Dist. restrs. and SS energy: 7.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -410.222355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.222355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.323213 (E_RNA) where: Base-Base interactions energy: -276.666 where: short stacking energy: -138.424 Base-Backbone interact. energy: -0.022 local terms energy: -133.635292 where: bonds (distance) C4'-P energy: -27.681 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -27.763 flat angles P-C4'-P energy: -12.202 tors. eta vs tors. theta energy: -37.802 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -354.368489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.368489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.491333 (E_RNA) where: Base-Base interactions energy: -242.147 where: short stacking energy: -106.208 Base-Backbone interact. energy: -0.284 local terms energy: -113.358670 where: bonds (distance) C4'-P energy: -24.137 bonds (distance) P-C4' energy: -22.848 flat angles C4'-P-C4' energy: -22.890 flat angles P-C4'-P energy: -16.644 tors. eta vs tors. theta energy: -26.839 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.298 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -364.490127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.490127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.039681 (E_RNA) where: Base-Base interactions energy: -234.849 where: short stacking energy: -105.917 Base-Backbone interact. energy: -0.792 local terms energy: -129.398480 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -17.986 tors. eta vs tors. theta energy: -26.699 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -315.452715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.452715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.666183 (E_RNA) where: Base-Base interactions energy: -218.318 where: short stacking energy: -94.900 Base-Backbone interact. energy: -0.174 local terms energy: -102.174592 where: bonds (distance) C4'-P energy: -17.797 bonds (distance) P-C4' energy: -20.843 flat angles C4'-P-C4' energy: -24.434 flat angles P-C4'-P energy: -15.666 tors. eta vs tors. theta energy: -23.436 Dist. restrs. and SS energy: 5.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -346.731004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.731004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.111901 (E_RNA) where: Base-Base interactions energy: -237.394 where: short stacking energy: -104.247 Base-Backbone interact. energy: -1.131 local terms energy: -108.587526 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -22.979 flat angles C4'-P-C4' energy: -16.004 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -29.880 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -303.278035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.278035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.478950 (E_RNA) where: Base-Base interactions energy: -212.655 where: short stacking energy: -79.990 Base-Backbone interact. energy: -0.558 local terms energy: -90.903135 where: bonds (distance) C4'-P energy: -20.155 bonds (distance) P-C4' energy: -21.987 flat angles C4'-P-C4' energy: -23.042 flat angles P-C4'-P energy: -15.320 tors. eta vs tors. theta energy: -10.400 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.637 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -271.614142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.614142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.148431 (E_RNA) where: Base-Base interactions energy: -191.354 where: short stacking energy: -73.475 Base-Backbone interact. energy: -1.418 local terms energy: -83.376805 where: bonds (distance) C4'-P energy: -19.392 bonds (distance) P-C4' energy: -23.377 flat angles C4'-P-C4' energy: -22.530 flat angles P-C4'-P energy: -11.820 tors. eta vs tors. theta energy: -6.258 Dist. restrs. and SS energy: 4.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -296.852899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.852899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.673174 (E_RNA) where: Base-Base interactions energy: -196.479 where: short stacking energy: -80.480 Base-Backbone interact. energy: -0.187 local terms energy: -103.006856 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -19.268 flat angles P-C4'-P energy: -15.306 tors. eta vs tors. theta energy: -16.126 Dist. restrs. and SS energy: 2.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -265.424789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.424789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.650478 (E_RNA) where: Base-Base interactions energy: -171.489 where: short stacking energy: -73.152 Base-Backbone interact. energy: 0.186 local terms energy: -100.346917 where: bonds (distance) C4'-P energy: -19.022 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -23.381 flat angles P-C4'-P energy: -16.245 tors. eta vs tors. theta energy: -16.758 Dist. restrs. and SS energy: 6.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -257.976417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.976417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.511234 (E_RNA) where: Base-Base interactions energy: -174.879 where: short stacking energy: -69.441 Base-Backbone interact. energy: -0.213 local terms energy: -89.420406 where: bonds (distance) C4'-P energy: -15.133 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -21.163 flat angles P-C4'-P energy: -7.568 tors. eta vs tors. theta energy: -21.003 Dist. restrs. and SS energy: 5.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.001 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -417.672772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.672772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.858004 (E_RNA) where: Base-Base interactions energy: -271.368 where: short stacking energy: -132.552 Base-Backbone interact. energy: -0.022 local terms energy: -146.468243 where: bonds (distance) C4'-P energy: -30.122 bonds (distance) P-C4' energy: -29.532 flat angles C4'-P-C4' energy: -22.407 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -41.494 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -356.623687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.623687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.681686 (E_RNA) where: Base-Base interactions energy: -239.186 where: short stacking energy: -106.076 Base-Backbone interact. energy: -0.635 local terms energy: -118.752633 where: bonds (distance) C4'-P energy: -26.286 bonds (distance) P-C4' energy: -22.469 flat angles C4'-P-C4' energy: -25.320 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -25.829 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.892 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -356.836375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.836375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.890440 (E_RNA) where: Base-Base interactions energy: -243.429 where: short stacking energy: -107.137 Base-Backbone interact. energy: -0.307 local terms energy: -113.153839 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -24.551 flat angles P-C4'-P energy: -15.496 tors. eta vs tors. theta energy: -24.168 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -345.940077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.940077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.175205 (E_RNA) where: Base-Base interactions energy: -244.501 where: short stacking energy: -107.448 Base-Backbone interact. energy: -0.611 local terms energy: -101.062577 where: bonds (distance) C4'-P energy: -19.982 bonds (distance) P-C4' energy: -18.585 flat angles C4'-P-C4' energy: -22.316 flat angles P-C4'-P energy: -16.755 tors. eta vs tors. theta energy: -23.425 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -325.952552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.952552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.881312 (E_RNA) where: Base-Base interactions energy: -220.273 where: short stacking energy: -98.027 Base-Backbone interact. energy: -0.668 local terms energy: -112.940298 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -22.237 flat angles P-C4'-P energy: -14.011 tors. eta vs tors. theta energy: -26.794 Dist. restrs. and SS energy: 7.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -314.885006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.885006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.927204 (E_RNA) where: Base-Base interactions energy: -222.992 where: short stacking energy: -88.962 Base-Backbone interact. energy: 2.002 local terms energy: -94.923937 where: bonds (distance) C4'-P energy: -28.215 bonds (distance) P-C4' energy: -15.509 flat angles C4'-P-C4' energy: -16.556 flat angles P-C4'-P energy: -15.873 tors. eta vs tors. theta energy: -18.770 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.987 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -264.557482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.557482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.056700 (E_RNA) where: Base-Base interactions energy: -193.323 where: short stacking energy: -74.399 Base-Backbone interact. energy: -0.220 local terms energy: -75.513693 where: bonds (distance) C4'-P energy: -10.562 bonds (distance) P-C4' energy: -24.472 flat angles C4'-P-C4' energy: -19.687 flat angles P-C4'-P energy: -14.247 tors. eta vs tors. theta energy: -6.545 Dist. restrs. and SS energy: 4.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -291.770296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.770296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.406600 (E_RNA) where: Base-Base interactions energy: -193.399 where: short stacking energy: -71.655 Base-Backbone interact. energy: 1.992 local terms energy: -100.999090 where: bonds (distance) C4'-P energy: -17.930 bonds (distance) P-C4' energy: -29.743 flat angles C4'-P-C4' energy: -21.073 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -13.827 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -267.974698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.974698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.680514 (E_RNA) where: Base-Base interactions energy: -168.229 where: short stacking energy: -67.920 Base-Backbone interact. energy: -0.162 local terms energy: -105.289613 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -21.270 flat angles C4'-P-C4' energy: -26.823 flat angles P-C4'-P energy: -16.767 tors. eta vs tors. theta energy: -13.023 Dist. restrs. and SS energy: 5.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -247.009851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.009851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.491037 (E_RNA) where: Base-Base interactions energy: -170.647 where: short stacking energy: -65.274 Base-Backbone interact. energy: 2.281 local terms energy: -87.557180 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -24.023 flat angles P-C4'-P energy: -7.059 tors. eta vs tors. theta energy: -8.047 Dist. restrs. and SS energy: 8.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -356.042433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.042433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.050043 (E_RNA) where: Base-Base interactions energy: -240.188 where: short stacking energy: -106.960 Base-Backbone interact. energy: 0.559 local terms energy: -118.112969 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -23.602 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: -19.492 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.693 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -401.669169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.669169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.828252 (E_RNA) where: Base-Base interactions energy: -277.624 where: short stacking energy: -133.330 Base-Backbone interact. energy: -0.098 local terms energy: -124.106176 where: bonds (distance) C4'-P energy: -22.100 bonds (distance) P-C4' energy: -22.803 flat angles C4'-P-C4' energy: -26.125 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: -35.883 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -348.503009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.503009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.614295 (E_RNA) where: Base-Base interactions energy: -233.269 where: short stacking energy: -98.376 Base-Backbone interact. energy: -0.648 local terms energy: -114.697540 where: bonds (distance) C4'-P energy: -23.737 bonds (distance) P-C4' energy: -27.550 flat angles C4'-P-C4' energy: -24.684 flat angles P-C4'-P energy: -15.116 tors. eta vs tors. theta energy: -23.611 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -348.799188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.799188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.138480 (E_RNA) where: Base-Base interactions energy: -232.631 where: short stacking energy: -102.206 Base-Backbone interact. energy: -0.394 local terms energy: -116.114275 where: bonds (distance) C4'-P energy: -25.897 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -22.639 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -19.201 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -313.471827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.471827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.619134 (E_RNA) where: Base-Base interactions energy: -234.669 where: short stacking energy: -92.145 Base-Backbone interact. energy: -0.351 local terms energy: -78.677575 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -11.838 flat angles C4'-P-C4' energy: -19.559 flat angles P-C4'-P energy: -13.283 tors. eta vs tors. theta energy: -12.244 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -315.387971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.387971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.651940 (E_RNA) where: Base-Base interactions energy: -219.458 where: short stacking energy: -101.955 Base-Backbone interact. energy: -0.317 local terms energy: -102.877144 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -17.762 flat angles P-C4'-P energy: -12.613 tors. eta vs tors. theta energy: -22.165 Dist. restrs. and SS energy: 7.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -310.268253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.268253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.582444 (E_RNA) where: Base-Base interactions energy: -211.799 where: short stacking energy: -87.395 Base-Backbone interact. energy: -0.047 local terms energy: -98.736051 where: bonds (distance) C4'-P energy: -18.955 bonds (distance) P-C4' energy: -21.840 flat angles C4'-P-C4' energy: -20.777 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -17.197 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -263.719787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.719787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.343226 (E_RNA) where: Base-Base interactions energy: -188.083 where: short stacking energy: -69.571 Base-Backbone interact. energy: -0.455 local terms energy: -80.805511 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -22.394 flat angles C4'-P-C4' energy: -14.412 flat angles P-C4'-P energy: -6.847 tors. eta vs tors. theta energy: -13.878 Dist. restrs. and SS energy: 5.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -251.091741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.091741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.789790 (E_RNA) where: Base-Base interactions energy: -176.686 where: short stacking energy: -68.497 Base-Backbone interact. energy: -0.693 local terms energy: -81.828454 where: bonds (distance) C4'-P energy: -23.852 bonds (distance) P-C4' energy: -17.005 flat angles C4'-P-C4' energy: -23.929 flat angles P-C4'-P energy: -11.856 tors. eta vs tors. theta energy: -5.186 Dist. restrs. and SS energy: 7.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -252.110138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.110138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.284975 (E_RNA) where: Base-Base interactions energy: -183.775 where: short stacking energy: -73.997 Base-Backbone interact. energy: 0.488 local terms energy: -72.997932 where: bonds (distance) C4'-P energy: -12.774 bonds (distance) P-C4' energy: -12.832 flat angles C4'-P-C4' energy: -18.496 flat angles P-C4'-P energy: -13.987 tors. eta vs tors. theta energy: -14.909 Dist. restrs. and SS energy: 4.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -379.378542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.378542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.471480 (E_RNA) where: Base-Base interactions energy: -252.023 where: short stacking energy: -115.077 Base-Backbone interact. energy: -1.794 local terms energy: -126.211714 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -24.649 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -26.512 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -399.575425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.575425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.791345 (E_RNA) where: Base-Base interactions energy: -263.989 where: short stacking energy: -119.780 Base-Backbone interact. energy: -0.900 local terms energy: -134.901712 where: bonds (distance) C4'-P energy: -22.402 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -26.165 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -36.802 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -340.835907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.835907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.836697 (E_RNA) where: Base-Base interactions energy: -233.726 where: short stacking energy: -92.604 Base-Backbone interact. energy: 0.460 local terms energy: -107.570377 where: bonds (distance) C4'-P energy: -12.401 bonds (distance) P-C4' energy: -30.257 flat angles C4'-P-C4' energy: -25.415 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -21.285 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -311.185849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.185849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.436567 (E_RNA) where: Base-Base interactions energy: -208.349 where: short stacking energy: -79.990 Base-Backbone interact. energy: -0.163 local terms energy: -102.924488 where: bonds (distance) C4'-P energy: -28.024 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -22.267 flat angles P-C4'-P energy: -13.614 tors. eta vs tors. theta energy: -13.661 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -353.804663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.804663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.909108 (E_RNA) where: Base-Base interactions energy: -240.082 where: short stacking energy: -97.143 Base-Backbone interact. energy: -0.745 local terms energy: -113.082125 where: bonds (distance) C4'-P energy: -27.664 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -26.066 flat angles P-C4'-P energy: -15.501 tors. eta vs tors. theta energy: -21.050 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -322.058776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.058776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.501272 (E_RNA) where: Base-Base interactions energy: -223.247 where: short stacking energy: -98.128 Base-Backbone interact. energy: -0.380 local terms energy: -98.873843 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -20.355 flat angles P-C4'-P energy: -8.092 tors. eta vs tors. theta energy: -20.366 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -294.093928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.093928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.265597 (E_RNA) where: Base-Base interactions energy: -198.927 where: short stacking energy: -80.319 Base-Backbone interact. energy: -0.076 local terms energy: -105.634180 where: bonds (distance) C4'-P energy: -19.691 bonds (distance) P-C4' energy: -27.225 flat angles C4'-P-C4' energy: -25.443 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: -14.796 Dist. restrs. and SS energy: 10.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -261.865062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.865062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.759175 (E_RNA) where: Base-Base interactions energy: -183.868 where: short stacking energy: -59.950 Base-Backbone interact. energy: 0.819 local terms energy: -85.710161 where: bonds (distance) C4'-P energy: -18.703 bonds (distance) P-C4' energy: -18.462 flat angles C4'-P-C4' energy: -25.525 flat angles P-C4'-P energy: -13.604 tors. eta vs tors. theta energy: -9.417 Dist. restrs. and SS energy: 6.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -256.477574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.477574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.362731 (E_RNA) where: Base-Base interactions energy: -182.000 where: short stacking energy: -77.748 Base-Backbone interact. energy: -0.804 local terms energy: -81.559024 where: bonds (distance) C4'-P energy: -21.290 bonds (distance) P-C4' energy: -19.316 flat angles C4'-P-C4' energy: -20.119 flat angles P-C4'-P energy: -12.089 tors. eta vs tors. theta energy: -8.745 Dist. restrs. and SS energy: 7.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -261.169106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.169106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.329344 (E_RNA) where: Base-Base interactions energy: -183.510 where: short stacking energy: -74.806 Base-Backbone interact. energy: 0.425 local terms energy: -84.244299 where: bonds (distance) C4'-P energy: -13.726 bonds (distance) P-C4' energy: -21.373 flat angles C4'-P-C4' energy: -22.435 flat angles P-C4'-P energy: -10.876 tors. eta vs tors. theta energy: -15.834 Dist. restrs. and SS energy: 6.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -402.030158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.030158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.034663 (E_RNA) where: Base-Base interactions energy: -269.581 where: short stacking energy: -125.937 Base-Backbone interact. energy: -0.750 local terms energy: -131.703805 where: bonds (distance) C4'-P energy: -21.969 bonds (distance) P-C4' energy: -24.549 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -32.217 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -364.638784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.638784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.672100 (E_RNA) where: Base-Base interactions energy: -239.475 where: short stacking energy: -107.278 Base-Backbone interact. energy: -1.003 local terms energy: -124.193909 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -27.277 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -24.197 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -337.116022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.116022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.434716 (E_RNA) where: Base-Base interactions energy: -229.488 where: short stacking energy: -104.016 Base-Backbone interact. energy: -0.198 local terms energy: -107.763407 where: bonds (distance) C4'-P energy: -24.626 bonds (distance) P-C4' energy: -20.541 flat angles C4'-P-C4' energy: -24.700 flat angles P-C4'-P energy: -16.014 tors. eta vs tors. theta energy: -21.882 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -343.525858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.525858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.080554 (E_RNA) where: Base-Base interactions energy: -233.344 where: short stacking energy: -100.552 Base-Backbone interact. energy: 0.611 local terms energy: -111.347159 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -27.089 flat angles P-C4'-P energy: -12.327 tors. eta vs tors. theta energy: -21.620 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -363.502082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.502082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.502082 (E_RNA) where: Base-Base interactions energy: -245.440 where: short stacking energy: -108.432 Base-Backbone interact. energy: -1.437 local terms energy: -116.625313 where: bonds (distance) C4'-P energy: -23.161 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -24.354 flat angles P-C4'-P energy: -13.811 tors. eta vs tors. theta energy: -28.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -333.166947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.166947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.708158 (E_RNA) where: Base-Base interactions energy: -227.819 where: short stacking energy: -98.253 Base-Backbone interact. energy: 0.886 local terms energy: -106.775515 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -15.909 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -17.439 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -308.909335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.909335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.060666 (E_RNA) where: Base-Base interactions energy: -213.875 where: short stacking energy: -92.307 Base-Backbone interact. energy: -0.337 local terms energy: -104.848488 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -23.932 flat angles P-C4'-P energy: -14.003 tors. eta vs tors. theta energy: -23.950 Dist. restrs. and SS energy: 10.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -262.188567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.188567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.551071 (E_RNA) where: Base-Base interactions energy: -179.888 where: short stacking energy: -61.386 Base-Backbone interact. energy: -0.649 local terms energy: -87.014217 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -18.466 flat angles P-C4'-P energy: -9.300 tors. eta vs tors. theta energy: -10.278 Dist. restrs. and SS energy: 5.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -278.054911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.054911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.872130 (E_RNA) where: Base-Base interactions energy: -189.808 where: short stacking energy: -77.738 Base-Backbone interact. energy: -1.352 local terms energy: -96.711600 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -25.292 flat angles P-C4'-P energy: -12.517 tors. eta vs tors. theta energy: -12.895 Dist. restrs. and SS energy: 9.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -252.148210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.148210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.860928 (E_RNA) where: Base-Base interactions energy: -172.125 where: short stacking energy: -65.583 Base-Backbone interact. energy: -0.162 local terms energy: -84.987586 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -28.810 flat angles C4'-P-C4' energy: -16.482 flat angles P-C4'-P energy: -14.900 tors. eta vs tors. theta energy: -1.947 Dist. restrs. and SS energy: 4.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -399.955884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.955884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.983580 (E_RNA) where: Base-Base interactions energy: -269.587 where: short stacking energy: -126.953 Base-Backbone interact. energy: 0.702 local terms energy: -131.098294 where: bonds (distance) C4'-P energy: -20.566 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -32.215 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -379.838665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.838665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.135459 (E_RNA) where: Base-Base interactions energy: -253.812 where: short stacking energy: -115.868 Base-Backbone interact. energy: -1.155 local terms energy: -125.636361 where: bonds (distance) C4'-P energy: -22.172 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -26.102 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -343.255524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.255524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.906361 (E_RNA) where: Base-Base interactions energy: -223.385 where: short stacking energy: -103.040 Base-Backbone interact. energy: -0.012 local terms energy: -121.508898 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -29.503 flat angles C4'-P-C4' energy: -25.299 flat angles P-C4'-P energy: -17.515 tors. eta vs tors. theta energy: -24.566 Dist. restrs. and SS energy: 1.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -366.351218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.351218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.371061 (E_RNA) where: Base-Base interactions energy: -245.963 where: short stacking energy: -109.027 Base-Backbone interact. energy: -0.605 local terms energy: -119.803250 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -25.091 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -26.371 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -323.595305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.595305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.670107 (E_RNA) where: Base-Base interactions energy: -219.864 where: short stacking energy: -87.316 Base-Backbone interact. energy: -0.750 local terms energy: -104.055619 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -23.267 flat angles P-C4'-P energy: -13.308 tors. eta vs tors. theta energy: -16.549 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -307.571838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.571838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.785286 (E_RNA) where: Base-Base interactions energy: -205.757 where: short stacking energy: -89.831 Base-Backbone interact. energy: -0.600 local terms energy: -107.569844 where: bonds (distance) C4'-P energy: -23.070 bonds (distance) P-C4' energy: -22.215 flat angles C4'-P-C4' energy: -27.881 flat angles P-C4'-P energy: -12.905 tors. eta vs tors. theta energy: -21.499 Dist. restrs. and SS energy: 6.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -331.039277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.039277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.696926 (E_RNA) where: Base-Base interactions energy: -225.406 where: short stacking energy: -105.338 Base-Backbone interact. energy: 0.047 local terms energy: -107.338047 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -23.553 flat angles C4'-P-C4' energy: -22.883 flat angles P-C4'-P energy: -17.461 tors. eta vs tors. theta energy: -22.229 Dist. restrs. and SS energy: 1.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -267.604019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.604019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.613952 (E_RNA) where: Base-Base interactions energy: -181.972 where: short stacking energy: -68.330 Base-Backbone interact. energy: -0.765 local terms energy: -93.876789 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -20.821 flat angles C4'-P-C4' energy: -21.445 flat angles P-C4'-P energy: -13.192 tors. eta vs tors. theta energy: -12.834 Dist. restrs. and SS energy: 9.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -262.438827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.438827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.158401 (E_RNA) where: Base-Base interactions energy: -182.656 where: short stacking energy: -66.721 Base-Backbone interact. energy: 1.211 local terms energy: -87.713744 where: bonds (distance) C4'-P energy: -21.073 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -16.740 flat angles P-C4'-P energy: -9.530 tors. eta vs tors. theta energy: -15.288 Dist. restrs. and SS energy: 6.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -276.288276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.288276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.631305 (E_RNA) where: Base-Base interactions energy: -186.618 where: short stacking energy: -86.868 Base-Backbone interact. energy: 0.705 local terms energy: -95.827593 where: bonds (distance) C4'-P energy: -16.671 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -21.582 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -18.408 Dist. restrs. and SS energy: 5.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -386.518789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.518789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.584378 (E_RNA) where: Base-Base interactions energy: -259.878 where: short stacking energy: -119.324 Base-Backbone interact. energy: -1.395 local terms energy: -125.860603 where: bonds (distance) C4'-P energy: -24.522 bonds (distance) P-C4' energy: -30.088 flat angles C4'-P-C4' energy: -26.571 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -26.498 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.549 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -389.057358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.057358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.073022 (E_RNA) where: Base-Base interactions energy: -262.549 where: short stacking energy: -126.929 Base-Backbone interact. energy: -0.258 local terms energy: -126.265891 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -27.107 flat angles C4'-P-C4' energy: -26.104 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -30.335 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -382.316437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.316437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.399019 (E_RNA) where: Base-Base interactions energy: -260.004 where: short stacking energy: -116.312 Base-Backbone interact. energy: -0.185 local terms energy: -122.209775 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -15.882 tors. eta vs tors. theta energy: -27.507 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -347.383552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.383552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.172531 (E_RNA) where: Base-Base interactions energy: -229.966 where: short stacking energy: -107.189 Base-Backbone interact. energy: 0.513 local terms energy: -118.719081 where: bonds (distance) C4'-P energy: -24.001 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -25.050 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -21.290 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -303.325199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.325199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.072136 (E_RNA) where: Base-Base interactions energy: -208.577 where: short stacking energy: -85.482 Base-Backbone interact. energy: 0.160 local terms energy: -102.654463 where: bonds (distance) C4'-P energy: -20.717 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -20.653 flat angles P-C4'-P energy: -11.836 tors. eta vs tors. theta energy: -21.710 Dist. restrs. and SS energy: 7.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -330.589791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.589791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.726675 (E_RNA) where: Base-Base interactions energy: -225.856 where: short stacking energy: -95.442 Base-Backbone interact. energy: -0.082 local terms energy: -104.788052 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -22.527 flat angles C4'-P-C4' energy: -21.262 flat angles P-C4'-P energy: -18.073 tors. eta vs tors. theta energy: -20.078 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -340.676854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.676854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.443533 (E_RNA) where: Base-Base interactions energy: -226.710 where: short stacking energy: -98.209 Base-Backbone interact. energy: -0.493 local terms energy: -115.240505 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -24.720 flat angles C4'-P-C4' energy: -24.922 flat angles P-C4'-P energy: -18.500 tors. eta vs tors. theta energy: -23.674 Dist. restrs. and SS energy: 1.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -272.245432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.245432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.434527 (E_RNA) where: Base-Base interactions energy: -183.607 where: short stacking energy: -79.081 Base-Backbone interact. energy: -0.449 local terms energy: -94.378837 where: bonds (distance) C4'-P energy: -21.297 bonds (distance) P-C4' energy: -25.172 flat angles C4'-P-C4' energy: -20.329 flat angles P-C4'-P energy: -13.288 tors. eta vs tors. theta energy: -14.293 Dist. restrs. and SS energy: 6.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -269.167622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.167622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.689588 (E_RNA) where: Base-Base interactions energy: -181.333 where: short stacking energy: -80.257 Base-Backbone interact. energy: -0.815 local terms energy: -92.541924 where: bonds (distance) C4'-P energy: -20.678 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -13.994 flat angles P-C4'-P energy: -16.301 tors. eta vs tors. theta energy: -15.237 Dist. restrs. and SS energy: 5.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -266.698238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.698238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.235114 (E_RNA) where: Base-Base interactions energy: -182.177 where: short stacking energy: -74.106 Base-Backbone interact. energy: -0.416 local terms energy: -90.641764 where: bonds (distance) C4'-P energy: -15.369 bonds (distance) P-C4' energy: -30.067 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -3.110 tors. eta vs tors. theta energy: -11.757 Dist. restrs. and SS energy: 6.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -374.375225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.375225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.418497 (E_RNA) where: Base-Base interactions energy: -252.946 where: short stacking energy: -111.504 Base-Backbone interact. energy: 0.057 local terms energy: -121.529427 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -23.173 flat angles P-C4'-P energy: -18.694 tors. eta vs tors. theta energy: -24.906 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -384.691898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.691898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.833565 (E_RNA) where: Base-Base interactions energy: -260.194 where: short stacking energy: -123.826 Base-Backbone interact. energy: -0.200 local terms energy: -124.439820 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -24.703 flat angles P-C4'-P energy: -17.234 tors. eta vs tors. theta energy: -33.628 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -374.051198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.051198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.331806 (E_RNA) where: Base-Base interactions energy: -259.222 where: short stacking energy: -118.642 Base-Backbone interact. energy: 0.676 local terms energy: -115.785862 where: bonds (distance) C4'-P energy: -14.327 bonds (distance) P-C4' energy: -23.743 flat angles C4'-P-C4' energy: -25.168 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -33.210 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -339.175493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.175493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.749874 (E_RNA) where: Base-Base interactions energy: -227.143 where: short stacking energy: -94.765 Base-Backbone interact. energy: -0.253 local terms energy: -112.354504 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -26.101 flat angles C4'-P-C4' energy: -27.161 flat angles P-C4'-P energy: -16.119 tors. eta vs tors. theta energy: -21.612 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -302.041789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.041789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.761824 (E_RNA) where: Base-Base interactions energy: -211.709 where: short stacking energy: -88.943 Base-Backbone interact. energy: -1.235 local terms energy: -96.818410 where: bonds (distance) C4'-P energy: -19.604 bonds (distance) P-C4' energy: -20.421 flat angles C4'-P-C4' energy: -22.649 flat angles P-C4'-P energy: -15.507 tors. eta vs tors. theta energy: -18.637 Dist. restrs. and SS energy: 7.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -325.934237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.934237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.490493 (E_RNA) where: Base-Base interactions energy: -230.198 where: short stacking energy: -102.239 Base-Backbone interact. energy: -0.486 local terms energy: -96.806145 where: bonds (distance) C4'-P energy: -18.179 bonds (distance) P-C4' energy: -21.087 flat angles C4'-P-C4' energy: -19.529 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -19.003 Dist. restrs. and SS energy: 1.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -316.228091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.228091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.448892 (E_RNA) where: Base-Base interactions energy: -223.514 where: short stacking energy: -86.690 Base-Backbone interact. energy: -0.366 local terms energy: -92.568789 where: bonds (distance) C4'-P energy: -18.991 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -24.937 flat angles P-C4'-P energy: -9.279 tors. eta vs tors. theta energy: -12.707 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -276.453874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.453874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.569357 (E_RNA) where: Base-Base interactions energy: -189.536 where: short stacking energy: -83.414 Base-Backbone interact. energy: 0.381 local terms energy: -95.414372 where: bonds (distance) C4'-P energy: -21.960 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -21.723 flat angles P-C4'-P energy: -5.564 tors. eta vs tors. theta energy: -21.706 Dist. restrs. and SS energy: 8.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -279.134887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.134887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.540089 (E_RNA) where: Base-Base interactions energy: -191.396 where: short stacking energy: -87.502 Base-Backbone interact. energy: -0.206 local terms energy: -96.938045 where: bonds (distance) C4'-P energy: -17.754 bonds (distance) P-C4' energy: -26.281 flat angles C4'-P-C4' energy: -25.315 flat angles P-C4'-P energy: -12.219 tors. eta vs tors. theta energy: -15.370 Dist. restrs. and SS energy: 9.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -259.656737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.656737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.956836 (E_RNA) where: Base-Base interactions energy: -187.600 where: short stacking energy: -69.325 Base-Backbone interact. energy: -0.511 local terms energy: -83.846606 where: bonds (distance) C4'-P energy: -9.524 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -25.594 flat angles P-C4'-P energy: -9.765 tors. eta vs tors. theta energy: -13.490 Dist. restrs. and SS energy: 12.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -393.998551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.998551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.127680 (E_RNA) where: Base-Base interactions energy: -258.910 where: short stacking energy: -117.739 Base-Backbone interact. energy: -0.181 local terms energy: -135.037193 where: bonds (distance) C4'-P energy: -22.498 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -32.355 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -361.510966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.510966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.541012 (E_RNA) where: Base-Base interactions energy: -245.167 where: short stacking energy: -114.218 Base-Backbone interact. energy: -1.394 local terms energy: -115.206023 where: bonds (distance) C4'-P energy: -24.642 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -7.262 tors. eta vs tors. theta energy: -27.709 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -386.537110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.537110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.631487 (E_RNA) where: Base-Base interactions energy: -268.223 where: short stacking energy: -127.680 Base-Backbone interact. energy: 1.404 local terms energy: -119.812565 where: bonds (distance) C4'-P energy: -22.548 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -23.185 flat angles P-C4'-P energy: -14.602 tors. eta vs tors. theta energy: -32.924 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -345.568095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.568095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.822479 (E_RNA) where: Base-Base interactions energy: -236.314 where: short stacking energy: -100.405 Base-Backbone interact. energy: -0.255 local terms energy: -109.874370 where: bonds (distance) C4'-P energy: -23.185 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -16.883 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -318.013302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.013302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.447781 (E_RNA) where: Base-Base interactions energy: -220.056 where: short stacking energy: -101.547 Base-Backbone interact. energy: -0.906 local terms energy: -98.485270 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -22.534 flat angles C4'-P-C4' energy: -22.846 flat angles P-C4'-P energy: -12.300 tors. eta vs tors. theta energy: -17.954 Dist. restrs. and SS energy: 1.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -290.206770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.206770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.808371 (E_RNA) where: Base-Base interactions energy: -192.873 where: short stacking energy: -75.886 Base-Backbone interact. energy: 0.217 local terms energy: -105.151983 where: bonds (distance) C4'-P energy: -25.089 bonds (distance) P-C4' energy: -22.074 flat angles C4'-P-C4' energy: -24.354 flat angles P-C4'-P energy: -14.085 tors. eta vs tors. theta energy: -19.550 Dist. restrs. and SS energy: 7.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -289.864978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.864978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.880422 (E_RNA) where: Base-Base interactions energy: -194.637 where: short stacking energy: -84.246 Base-Backbone interact. energy: -0.444 local terms energy: -101.799330 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -25.680 flat angles P-C4'-P energy: -10.835 tors. eta vs tors. theta energy: -15.944 Dist. restrs. and SS energy: 7.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -304.794174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.794174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.881385 (E_RNA) where: Base-Base interactions energy: -209.797 where: short stacking energy: -90.443 Base-Backbone interact. energy: -0.143 local terms energy: -95.941671 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -25.439 flat angles C4'-P-C4' energy: -21.777 flat angles P-C4'-P energy: -17.897 tors. eta vs tors. theta energy: -12.450 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -280.633005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.633005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.870227 (E_RNA) where: Base-Base interactions energy: -194.639 where: short stacking energy: -86.953 Base-Backbone interact. energy: -0.647 local terms energy: -93.584112 where: bonds (distance) C4'-P energy: -19.533 bonds (distance) P-C4' energy: -23.405 flat angles C4'-P-C4' energy: -18.209 flat angles P-C4'-P energy: -14.988 tors. eta vs tors. theta energy: -17.450 Dist. restrs. and SS energy: 8.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -246.971630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.971630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.244015 (E_RNA) where: Base-Base interactions energy: -170.528 where: short stacking energy: -57.188 Base-Backbone interact. energy: 0.716 local terms energy: -84.431777 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -23.789 flat angles C4'-P-C4' energy: -19.029 flat angles P-C4'-P energy: -8.182 tors. eta vs tors. theta energy: -9.735 Dist. restrs. and SS energy: 7.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -390.108782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.108782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.179690 (E_RNA) where: Base-Base interactions energy: -260.327 where: short stacking energy: -118.821 Base-Backbone interact. energy: 0.289 local terms energy: -130.141317 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -30.091 flat angles C4'-P-C4' energy: -22.492 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -29.563 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -373.261263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.261263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.472997 (E_RNA) where: Base-Base interactions energy: -257.008 where: short stacking energy: -115.005 Base-Backbone interact. energy: -0.172 local terms energy: -116.292723 where: bonds (distance) C4'-P energy: -22.568 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -24.172 flat angles P-C4'-P energy: -14.685 tors. eta vs tors. theta energy: -28.190 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -373.151216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.151216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.480298 (E_RNA) where: Base-Base interactions energy: -253.422 where: short stacking energy: -121.444 Base-Backbone interact. energy: -1.688 local terms energy: -118.668715 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -24.741 flat angles P-C4'-P energy: -17.722 tors. eta vs tors. theta energy: -24.859 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -321.756440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.756440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.077357 (E_RNA) where: Base-Base interactions energy: -214.892 where: short stacking energy: -91.181 Base-Backbone interact. energy: -0.070 local terms energy: -107.700483 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -22.546 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: -24.003 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -314.996601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.996601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.136806 (E_RNA) where: Base-Base interactions energy: -216.769 where: short stacking energy: -92.129 Base-Backbone interact. energy: -0.695 local terms energy: -98.672567 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -21.881 flat angles P-C4'-P energy: -10.966 tors. eta vs tors. theta energy: -15.764 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -307.634396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.634396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.879740 (E_RNA) where: Base-Base interactions energy: -199.081 where: short stacking energy: -85.625 Base-Backbone interact. energy: -0.981 local terms energy: -116.817578 where: bonds (distance) C4'-P energy: -21.732 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -24.809 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -21.799 Dist. restrs. and SS energy: 9.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -293.399365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.399365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.481775 (E_RNA) where: Base-Base interactions energy: -195.541 where: short stacking energy: -86.141 Base-Backbone interact. energy: 0.206 local terms energy: -105.146189 where: bonds (distance) C4'-P energy: -21.327 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -24.431 flat angles P-C4'-P energy: -15.807 tors. eta vs tors. theta energy: -15.936 Dist. restrs. and SS energy: 7.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -293.297365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.297365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.467310 (E_RNA) where: Base-Base interactions energy: -202.708 where: short stacking energy: -77.022 Base-Backbone interact. energy: -0.029 local terms energy: -90.729859 where: bonds (distance) C4'-P energy: -21.810 bonds (distance) P-C4' energy: -20.635 flat angles C4'-P-C4' energy: -23.297 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: -9.952 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -252.914348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.914348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.682717 (E_RNA) where: Base-Base interactions energy: -180.817 where: short stacking energy: -73.793 Base-Backbone interact. energy: 0.103 local terms energy: -80.968642 where: bonds (distance) C4'-P energy: -16.825 bonds (distance) P-C4' energy: -24.294 flat angles C4'-P-C4' energy: -18.459 flat angles P-C4'-P energy: -12.650 tors. eta vs tors. theta energy: -8.740 Dist. restrs. and SS energy: 8.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -269.536877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.536877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.384978 (E_RNA) where: Base-Base interactions energy: -186.110 where: short stacking energy: -74.017 Base-Backbone interact. energy: -0.747 local terms energy: -92.528523 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -21.317 flat angles C4'-P-C4' energy: -18.406 flat angles P-C4'-P energy: -13.945 tors. eta vs tors. theta energy: -15.288 Dist. restrs. and SS energy: 9.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -381.470064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.470064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.850391 (E_RNA) where: Base-Base interactions energy: -255.652 where: short stacking energy: -124.640 Base-Backbone interact. energy: -0.650 local terms energy: -125.548106 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -29.622 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -18.228 tors. eta vs tors. theta energy: -27.797 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -371.753283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.753283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.054041 (E_RNA) where: Base-Base interactions energy: -257.217 where: short stacking energy: -116.441 Base-Backbone interact. energy: -0.078 local terms energy: -114.758763 where: bonds (distance) C4'-P energy: -19.993 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -24.401 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: -25.817 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -326.572132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.572132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.819778 (E_RNA) where: Base-Base interactions energy: -216.237 where: short stacking energy: -83.630 Base-Backbone interact. energy: -0.726 local terms energy: -109.856824 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -22.692 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -16.134 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -339.734004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.734004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.753046 (E_RNA) where: Base-Base interactions energy: -229.961 where: short stacking energy: -93.400 Base-Backbone interact. energy: -1.071 local terms energy: -109.292990 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -21.657 flat angles C4'-P-C4' energy: -23.732 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -27.093 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -312.575937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.575937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.808668 (E_RNA) where: Base-Base interactions energy: -221.773 where: short stacking energy: -99.905 Base-Backbone interact. energy: -0.167 local terms energy: -96.868482 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -20.713 flat angles P-C4'-P energy: -14.638 tors. eta vs tors. theta energy: -13.225 Dist. restrs. and SS energy: 6.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -317.083744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.083744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.790228 (E_RNA) where: Base-Base interactions energy: -219.874 where: short stacking energy: -88.309 Base-Backbone interact. energy: -1.387 local terms energy: -96.528953 where: bonds (distance) C4'-P energy: -20.769 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -19.700 flat angles P-C4'-P energy: -15.592 tors. eta vs tors. theta energy: -15.762 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -311.570127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.570127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.127598 (E_RNA) where: Base-Base interactions energy: -201.817 where: short stacking energy: -83.721 Base-Backbone interact. energy: -1.413 local terms energy: -108.897166 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -26.585 flat angles P-C4'-P energy: -17.526 tors. eta vs tors. theta energy: -15.340 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -272.254756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.254756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.604798 (E_RNA) where: Base-Base interactions energy: -180.128 where: short stacking energy: -80.896 Base-Backbone interact. energy: -0.376 local terms energy: -98.100801 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -26.415 flat angles P-C4'-P energy: -15.236 tors. eta vs tors. theta energy: -12.178 Dist. restrs. and SS energy: 6.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -280.807063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.807063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.859648 (E_RNA) where: Base-Base interactions energy: -197.679 where: short stacking energy: -79.851 Base-Backbone interact. energy: -0.309 local terms energy: -89.871182 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -22.761 flat angles C4'-P-C4' energy: -23.854 flat angles P-C4'-P energy: -6.592 tors. eta vs tors. theta energy: -12.856 Dist. restrs. and SS energy: 7.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -251.908720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.908720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.722923 (E_RNA) where: Base-Base interactions energy: -171.244 where: short stacking energy: -67.207 Base-Backbone interact. energy: -0.385 local terms energy: -88.094373 where: bonds (distance) C4'-P energy: -20.005 bonds (distance) P-C4' energy: -17.535 flat angles C4'-P-C4' energy: -29.051 flat angles P-C4'-P energy: -13.978 tors. eta vs tors. theta energy: -7.524 Dist. restrs. and SS energy: 7.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -385.357256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.357256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.454100 (E_RNA) where: Base-Base interactions energy: -257.865 where: short stacking energy: -116.879 Base-Backbone interact. energy: -0.366 local terms energy: -127.223704 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -17.663 tors. eta vs tors. theta energy: -27.547 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -381.719361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.719361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.950587 (E_RNA) where: Base-Base interactions energy: -256.846 where: short stacking energy: -116.302 Base-Backbone interact. energy: -0.382 local terms energy: -124.722500 where: bonds (distance) C4'-P energy: -19.882 bonds (distance) P-C4' energy: -26.707 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -27.181 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -333.309392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.309392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.347816 (E_RNA) where: Base-Base interactions energy: -226.067 where: short stacking energy: -89.126 Base-Backbone interact. energy: -0.068 local terms energy: -107.212968 where: bonds (distance) C4'-P energy: -16.643 bonds (distance) P-C4' energy: -29.670 flat angles C4'-P-C4' energy: -27.331 flat angles P-C4'-P energy: -13.462 tors. eta vs tors. theta energy: -20.107 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -344.467869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.467869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.544873 (E_RNA) where: Base-Base interactions energy: -236.490 where: short stacking energy: -100.581 Base-Backbone interact. energy: -0.895 local terms energy: -107.523531 where: bonds (distance) C4'-P energy: -18.377 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -21.637 flat angles P-C4'-P energy: -16.372 tors. eta vs tors. theta energy: -24.573 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -307.715786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.715786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.350851 (E_RNA) where: Base-Base interactions energy: -205.981 where: short stacking energy: -87.006 Base-Backbone interact. energy: -0.325 local terms energy: -109.044583 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -22.504 flat angles P-C4'-P energy: -13.399 tors. eta vs tors. theta energy: -19.142 Dist. restrs. and SS energy: 7.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -319.400213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.400213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.755030 (E_RNA) where: Base-Base interactions energy: -219.798 where: short stacking energy: -84.568 Base-Backbone interact. energy: 0.026 local terms energy: -99.982798 where: bonds (distance) C4'-P energy: -17.327 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -24.202 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -15.512 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -311.905795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.905795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.188601 (E_RNA) where: Base-Base interactions energy: -212.772 where: short stacking energy: -74.474 Base-Backbone interact. energy: -0.215 local terms energy: -99.201272 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -22.346 flat angles C4'-P-C4' energy: -21.761 flat angles P-C4'-P energy: -16.639 tors. eta vs tors. theta energy: -16.281 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -277.035062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.035062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.940456 (E_RNA) where: Base-Base interactions energy: -192.256 where: short stacking energy: -76.285 Base-Backbone interact. energy: -0.397 local terms energy: -91.287719 where: bonds (distance) C4'-P energy: -21.832 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -18.250 flat angles P-C4'-P energy: -12.066 tors. eta vs tors. theta energy: -13.286 Dist. restrs. and SS energy: 6.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -273.449830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.449830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.974813 (E_RNA) where: Base-Base interactions energy: -177.818 where: short stacking energy: -75.102 Base-Backbone interact. energy: -0.409 local terms energy: -99.747978 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -21.924 flat angles P-C4'-P energy: -14.696 tors. eta vs tors. theta energy: -14.119 Dist. restrs. and SS energy: 4.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -254.593533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.593533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.270684 (E_RNA) where: Base-Base interactions energy: -169.705 where: short stacking energy: -62.885 Base-Backbone interact. energy: 0.450 local terms energy: -92.015642 where: bonds (distance) C4'-P energy: -21.069 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -17.037 flat angles P-C4'-P energy: -15.026 tors. eta vs tors. theta energy: -14.049 Dist. restrs. and SS energy: 6.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -376.905046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.905046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.112031 (E_RNA) where: Base-Base interactions energy: -251.631 where: short stacking energy: -111.552 Base-Backbone interact. energy: -0.493 local terms energy: -124.987703 where: bonds (distance) C4'-P energy: -27.598 bonds (distance) P-C4' energy: -23.428 flat angles C4'-P-C4' energy: -27.026 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -24.658 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -367.075324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.075324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.164117 (E_RNA) where: Base-Base interactions energy: -252.412 where: short stacking energy: -112.018 Base-Backbone interact. energy: -0.260 local terms energy: -114.492579 where: bonds (distance) C4'-P energy: -18.417 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -23.091 flat angles P-C4'-P energy: -18.288 tors. eta vs tors. theta energy: -29.072 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -329.285509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.285509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.346521 (E_RNA) where: Base-Base interactions energy: -225.815 where: short stacking energy: -91.055 Base-Backbone interact. energy: -0.996 local terms energy: -102.534822 where: bonds (distance) C4'-P energy: -22.900 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -22.037 flat angles P-C4'-P energy: -16.275 tors. eta vs tors. theta energy: -16.552 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -363.453377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.453377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.507902 (E_RNA) where: Base-Base interactions energy: -236.466 where: short stacking energy: -100.168 Base-Backbone interact. energy: -2.227 local terms energy: -124.814909 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -24.823 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -326.888807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.888807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.219112 (E_RNA) where: Base-Base interactions energy: -218.726 where: short stacking energy: -92.219 Base-Backbone interact. energy: -0.955 local terms energy: -107.538928 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -19.690 flat angles C4'-P-C4' energy: -25.330 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -19.245 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -313.808928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.808928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.016584 (E_RNA) where: Base-Base interactions energy: -213.930 where: short stacking energy: -92.736 Base-Backbone interact. energy: 0.221 local terms energy: -108.308159 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -23.043 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -18.542 Dist. restrs. and SS energy: 8.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -293.546835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.546835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.741937 (E_RNA) where: Base-Base interactions energy: -206.865 where: short stacking energy: -84.289 Base-Backbone interact. energy: -0.500 local terms energy: -92.377130 where: bonds (distance) C4'-P energy: -19.065 bonds (distance) P-C4' energy: -19.657 flat angles C4'-P-C4' energy: -18.904 flat angles P-C4'-P energy: -18.094 tors. eta vs tors. theta energy: -16.658 Dist. restrs. and SS energy: 6.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -312.075363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.075363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.772272 (E_RNA) where: Base-Base interactions energy: -216.823 where: short stacking energy: -89.523 Base-Backbone interact. energy: -0.482 local terms energy: -95.467377 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -14.959 flat angles C4'-P-C4' energy: -19.897 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -17.944 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -273.416393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.416393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.421412 (E_RNA) where: Base-Base interactions energy: -194.637 where: short stacking energy: -81.245 Base-Backbone interact. energy: -0.399 local terms energy: -84.475923 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -12.689 flat angles C4'-P-C4' energy: -23.924 flat angles P-C4'-P energy: -7.122 tors. eta vs tors. theta energy: -15.562 Dist. restrs. and SS energy: 6.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -258.070798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.070798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.162450 (E_RNA) where: Base-Base interactions energy: -201.157 where: short stacking energy: -84.922 Base-Backbone interact. energy: -0.220 local terms energy: -62.784987 where: bonds (distance) C4'-P energy: -1.172 bonds (distance) P-C4' energy: -11.988 flat angles C4'-P-C4' energy: -21.395 flat angles P-C4'-P energy: -10.383 tors. eta vs tors. theta energy: -17.848 Dist. restrs. and SS energy: 6.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -385.421960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.421960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.471276 (E_RNA) where: Base-Base interactions energy: -268.007 where: short stacking energy: -123.462 Base-Backbone interact. energy: -0.257 local terms energy: -117.207716 where: bonds (distance) C4'-P energy: -23.189 bonds (distance) P-C4' energy: -22.348 flat angles C4'-P-C4' energy: -24.884 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -28.854 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -384.149064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.149064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.218766 (E_RNA) where: Base-Base interactions energy: -258.876 where: short stacking energy: -120.974 Base-Backbone interact. energy: -0.912 local terms energy: -124.430458 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -29.690 flat angles C4'-P-C4' energy: -24.338 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -28.938 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -336.321046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.321046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.530259 (E_RNA) where: Base-Base interactions energy: -229.497 where: short stacking energy: -90.990 Base-Backbone interact. energy: -0.240 local terms energy: -107.564401 where: bonds (distance) C4'-P energy: -27.863 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -24.331 flat angles P-C4'-P energy: -14.210 tors. eta vs tors. theta energy: -15.838 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.770 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -322.977474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.977474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.331384 (E_RNA) where: Base-Base interactions energy: -226.172 where: short stacking energy: -97.042 Base-Backbone interact. energy: -0.633 local terms energy: -96.526514 where: bonds (distance) C4'-P energy: -22.332 bonds (distance) P-C4' energy: -17.135 flat angles C4'-P-C4' energy: -27.085 flat angles P-C4'-P energy: -13.172 tors. eta vs tors. theta energy: -16.803 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -351.245465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.245465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.346933 (E_RNA) where: Base-Base interactions energy: -225.927 where: short stacking energy: -98.561 Base-Backbone interact. energy: -0.833 local terms energy: -125.722423 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -16.764 tors. eta vs tors. theta energy: -26.774 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.136 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -294.331015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.331015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.730634 (E_RNA) where: Base-Base interactions energy: -214.490 where: short stacking energy: -91.183 Base-Backbone interact. energy: -1.524 local terms energy: -86.716933 where: bonds (distance) C4'-P energy: -11.084 bonds (distance) P-C4' energy: -25.534 flat angles C4'-P-C4' energy: -20.729 flat angles P-C4'-P energy: -12.538 tors. eta vs tors. theta energy: -16.832 Dist. restrs. and SS energy: 8.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -279.484342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.484342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.787156 (E_RNA) where: Base-Base interactions energy: -196.918 where: short stacking energy: -75.946 Base-Backbone interact. energy: -0.637 local terms energy: -88.232067 where: bonds (distance) C4'-P energy: -7.776 bonds (distance) P-C4' energy: -29.715 flat angles C4'-P-C4' energy: -20.961 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -12.789 Dist. restrs. and SS energy: 6.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -282.668068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.668068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.519535 (E_RNA) where: Base-Base interactions energy: -182.250 where: short stacking energy: -84.645 Base-Backbone interact. energy: -0.442 local terms energy: -105.827671 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -10.006 tors. eta vs tors. theta energy: -17.821 Dist. restrs. and SS energy: 5.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -277.899740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.899740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.099693 (E_RNA) where: Base-Base interactions energy: -192.684 where: short stacking energy: -76.587 Base-Backbone interact. energy: -0.618 local terms energy: -87.797890 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -21.894 flat angles P-C4'-P energy: -5.145 tors. eta vs tors. theta energy: -11.836 Dist. restrs. and SS energy: 3.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -265.330101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.330101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.173659 (E_RNA) where: Base-Base interactions energy: -181.154 where: short stacking energy: -73.144 Base-Backbone interact. energy: 0.193 local terms energy: -90.212254 where: bonds (distance) C4'-P energy: -21.992 bonds (distance) P-C4' energy: -29.090 flat angles C4'-P-C4' energy: -9.782 flat angles P-C4'-P energy: -13.445 tors. eta vs tors. theta energy: -15.903 Dist. restrs. and SS energy: 5.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -373.614949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.614949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.788049 (E_RNA) where: Base-Base interactions energy: -252.254 where: short stacking energy: -100.006 Base-Backbone interact. energy: 0.148 local terms energy: -121.682373 where: bonds (distance) C4'-P energy: -25.749 bonds (distance) P-C4' energy: -30.314 flat angles C4'-P-C4' energy: -22.670 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -24.715 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -376.526277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.526277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.585032 (E_RNA) where: Base-Base interactions energy: -254.909 where: short stacking energy: -108.598 Base-Backbone interact. energy: 1.009 local terms energy: -122.685100 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -27.595 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -25.062 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -348.854828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.854828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.110119 (E_RNA) where: Base-Base interactions energy: -230.410 where: short stacking energy: -99.216 Base-Backbone interact. energy: 0.821 local terms energy: -119.697178 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -30.563 flat angles C4'-P-C4' energy: -24.414 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -19.859 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -348.429977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.429977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.622738 (E_RNA) where: Base-Base interactions energy: -242.085 where: short stacking energy: -103.091 Base-Backbone interact. energy: -0.114 local terms energy: -107.751837 where: bonds (distance) C4'-P energy: -19.269 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -23.094 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -19.462 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.328 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -329.551178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.551178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.738208 (E_RNA) where: Base-Base interactions energy: -232.569 where: short stacking energy: -101.984 Base-Backbone interact. energy: 0.062 local terms energy: -97.230798 where: bonds (distance) C4'-P energy: -13.468 bonds (distance) P-C4' energy: -24.233 flat angles C4'-P-C4' energy: -23.736 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -18.173 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -320.359183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.359183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.809873 (E_RNA) where: Base-Base interactions energy: -216.108 where: short stacking energy: -99.361 Base-Backbone interact. energy: -0.084 local terms energy: -113.617784 where: bonds (distance) C4'-P energy: -26.944 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -24.988 flat angles P-C4'-P energy: -15.067 tors. eta vs tors. theta energy: -21.738 Dist. restrs. and SS energy: 9.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -257.204480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.204480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.080639 (E_RNA) where: Base-Base interactions energy: -172.385 where: short stacking energy: -69.399 Base-Backbone interact. energy: -0.807 local terms energy: -90.888907 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -21.893 flat angles P-C4'-P energy: -9.026 tors. eta vs tors. theta energy: -11.776 Dist. restrs. and SS energy: 6.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -294.105366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.105366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.040074 (E_RNA) where: Base-Base interactions energy: -213.574 where: short stacking energy: -96.514 Base-Backbone interact. energy: -0.075 local terms energy: -86.391256 where: bonds (distance) C4'-P energy: -13.734 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -17.543 flat angles P-C4'-P energy: -9.439 tors. eta vs tors. theta energy: -23.986 Dist. restrs. and SS energy: 5.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -259.066300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.066300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.557026 (E_RNA) where: Base-Base interactions energy: -172.629 where: short stacking energy: -75.797 Base-Backbone interact. energy: -1.031 local terms energy: -90.896074 where: bonds (distance) C4'-P energy: -20.580 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -21.369 flat angles P-C4'-P energy: -10.764 tors. eta vs tors. theta energy: -14.768 Dist. restrs. and SS energy: 5.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -301.442149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.442149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.479358 (E_RNA) where: Base-Base interactions energy: -207.946 where: short stacking energy: -91.972 Base-Backbone interact. energy: -0.644 local terms energy: -93.889105 where: bonds (distance) C4'-P energy: -16.089 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -19.467 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: -14.695 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -370.945669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.945669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.945669 (E_RNA) where: Base-Base interactions energy: -253.827 where: short stacking energy: -110.758 Base-Backbone interact. energy: -0.287 local terms energy: -116.831573 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -26.246 flat angles C4'-P-C4' energy: -25.977 flat angles P-C4'-P energy: -12.908 tors. eta vs tors. theta energy: -24.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -381.653741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.653741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.799769 (E_RNA) where: Base-Base interactions energy: -254.986 where: short stacking energy: -111.960 Base-Backbone interact. energy: -0.262 local terms energy: -126.551547 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -30.703 flat angles C4'-P-C4' energy: -25.198 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -28.597 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -327.042677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.042677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.152480 (E_RNA) where: Base-Base interactions energy: -217.034 where: short stacking energy: -82.342 Base-Backbone interact. energy: -1.583 local terms energy: -108.535524 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -28.798 flat angles C4'-P-C4' energy: -26.709 flat angles P-C4'-P energy: -15.318 tors. eta vs tors. theta energy: -17.462 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -347.939880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.939880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.958897 (E_RNA) where: Base-Base interactions energy: -234.038 where: short stacking energy: -91.756 Base-Backbone interact. energy: -0.072 local terms energy: -114.652158 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -24.308 flat angles C4'-P-C4' energy: -23.476 flat angles P-C4'-P energy: -18.405 tors. eta vs tors. theta energy: -22.808 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.803 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -321.404090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.404090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.554560 (E_RNA) where: Base-Base interactions energy: -222.585 where: short stacking energy: -92.549 Base-Backbone interact. energy: 0.225 local terms energy: -99.544445 where: bonds (distance) C4'-P energy: -15.458 bonds (distance) P-C4' energy: -27.776 flat angles C4'-P-C4' energy: -21.759 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -15.653 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -326.928940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.928940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.032376 (E_RNA) where: Base-Base interactions energy: -216.146 where: short stacking energy: -100.841 Base-Backbone interact. energy: -0.113 local terms energy: -120.773554 where: bonds (distance) C4'-P energy: -26.891 bonds (distance) P-C4' energy: -25.207 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -21.018 Dist. restrs. and SS energy: 10.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -274.843724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.843724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.576645 (E_RNA) where: Base-Base interactions energy: -195.372 where: short stacking energy: -89.863 Base-Backbone interact. energy: -0.061 local terms energy: -85.231027 where: bonds (distance) C4'-P energy: -11.247 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -19.364 flat angles P-C4'-P energy: -11.420 tors. eta vs tors. theta energy: -17.228 Dist. restrs. and SS energy: 5.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -314.781141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.781141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.065752 (E_RNA) where: Base-Base interactions energy: -209.582 where: short stacking energy: -88.269 Base-Backbone interact. energy: 0.639 local terms energy: -112.122578 where: bonds (distance) C4'-P energy: -25.301 bonds (distance) P-C4' energy: -23.607 flat angles C4'-P-C4' energy: -25.078 flat angles P-C4'-P energy: -16.201 tors. eta vs tors. theta energy: -21.935 Dist. restrs. and SS energy: 6.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -263.324579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.324579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.025120 (E_RNA) where: Base-Base interactions energy: -189.345 where: short stacking energy: -82.714 Base-Backbone interact. energy: 0.310 local terms energy: -80.990171 where: bonds (distance) C4'-P energy: -17.580 bonds (distance) P-C4' energy: -23.939 flat angles C4'-P-C4' energy: -19.137 flat angles P-C4'-P energy: -10.381 tors. eta vs tors. theta energy: -9.954 Dist. restrs. and SS energy: 6.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -283.677879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.677879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.526782 (E_RNA) where: Base-Base interactions energy: -194.475 where: short stacking energy: -87.729 Base-Backbone interact. energy: -0.665 local terms energy: -93.386825 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -19.036 flat angles C4'-P-C4' energy: -19.780 flat angles P-C4'-P energy: -13.879 tors. eta vs tors. theta energy: -16.261 Dist. restrs. and SS energy: 4.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -378.870531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.870531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.009373 (E_RNA) where: Base-Base interactions energy: -258.632 where: short stacking energy: -117.838 Base-Backbone interact. energy: -0.156 local terms energy: -120.416179 where: bonds (distance) C4'-P energy: -19.533 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -27.128 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -31.612 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -370.786866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.786866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.858712 (E_RNA) where: Base-Base interactions energy: -259.840 where: short stacking energy: -115.419 Base-Backbone interact. energy: -0.469 local terms energy: -110.549494 where: bonds (distance) C4'-P energy: -17.133 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -26.932 flat angles P-C4'-P energy: -13.034 tors. eta vs tors. theta energy: -27.404 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -363.691143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.691143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.846000 (E_RNA) where: Base-Base interactions energy: -251.380 where: short stacking energy: -115.323 Base-Backbone interact. energy: -0.048 local terms energy: -112.417859 where: bonds (distance) C4'-P energy: -19.331 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -24.880 flat angles P-C4'-P energy: -15.805 tors. eta vs tors. theta energy: -24.539 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -329.025419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.025419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.763428 (E_RNA) where: Base-Base interactions energy: -230.022 where: short stacking energy: -96.440 Base-Backbone interact. energy: 1.536 local terms energy: -101.277276 where: bonds (distance) C4'-P energy: -18.716 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -23.524 flat angles P-C4'-P energy: -17.179 tors. eta vs tors. theta energy: -16.313 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -303.360189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.360189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.580834 (E_RNA) where: Base-Base interactions energy: -204.205 where: short stacking energy: -87.186 Base-Backbone interact. energy: -1.223 local terms energy: -105.153427 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -26.077 flat angles P-C4'-P energy: -10.499 tors. eta vs tors. theta energy: -22.685 Dist. restrs. and SS energy: 7.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -293.581113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.581113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.923206 (E_RNA) where: Base-Base interactions energy: -208.381 where: short stacking energy: -84.260 Base-Backbone interact. energy: -0.412 local terms energy: -85.130106 where: bonds (distance) C4'-P energy: -18.302 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -13.434 flat angles P-C4'-P energy: -7.100 tors. eta vs tors. theta energy: -20.199 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -311.310847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.310847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.339354 (E_RNA) where: Base-Base interactions energy: -209.325 where: short stacking energy: -94.215 Base-Backbone interact. energy: -0.235 local terms energy: -106.779602 where: bonds (distance) C4'-P energy: -21.343 bonds (distance) P-C4' energy: -26.345 flat angles C4'-P-C4' energy: -19.498 flat angles P-C4'-P energy: -13.823 tors. eta vs tors. theta energy: -25.770 Dist. restrs. and SS energy: 5.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -264.668988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.668988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.898037 (E_RNA) where: Base-Base interactions energy: -176.232 where: short stacking energy: -72.682 Base-Backbone interact. energy: 0.211 local terms energy: -97.877058 where: bonds (distance) C4'-P energy: -24.911 bonds (distance) P-C4' energy: -21.681 flat angles C4'-P-C4' energy: -27.891 flat angles P-C4'-P energy: -16.046 tors. eta vs tors. theta energy: -7.348 Dist. restrs. and SS energy: 9.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -282.888700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.888700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.434390 (E_RNA) where: Base-Base interactions energy: -201.124 where: short stacking energy: -80.514 Base-Backbone interact. energy: 0.830 local terms energy: -83.140416 where: bonds (distance) C4'-P energy: -13.420 bonds (distance) P-C4' energy: -18.882 flat angles C4'-P-C4' energy: -23.100 flat angles P-C4'-P energy: -10.438 tors. eta vs tors. theta energy: -17.301 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -254.440812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.440812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.414393 (E_RNA) where: Base-Base interactions energy: -184.156 where: short stacking energy: -74.459 Base-Backbone interact. energy: -1.130 local terms energy: -74.129071 where: bonds (distance) C4'-P energy: -15.077 bonds (distance) P-C4' energy: -17.004 flat angles C4'-P-C4' energy: -19.222 flat angles P-C4'-P energy: -14.328 tors. eta vs tors. theta energy: -8.499 Dist. restrs. and SS energy: 4.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -383.695737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.695737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.721912 (E_RNA) where: Base-Base interactions energy: -267.187 where: short stacking energy: -119.636 Base-Backbone interact. energy: -1.107 local terms energy: -115.427679 where: bonds (distance) C4'-P energy: -18.764 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -25.461 flat angles P-C4'-P energy: -16.626 tors. eta vs tors. theta energy: -27.606 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -366.308301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.308301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.370963 (E_RNA) where: Base-Base interactions energy: -242.181 where: short stacking energy: -109.504 Base-Backbone interact. energy: -0.092 local terms energy: -124.097978 where: bonds (distance) C4'-P energy: -27.644 bonds (distance) P-C4' energy: -30.157 flat angles C4'-P-C4' energy: -25.093 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -23.219 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -363.712894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.712894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.807102 (E_RNA) where: Base-Base interactions energy: -249.657 where: short stacking energy: -105.924 Base-Backbone interact. energy: -0.279 local terms energy: -113.871400 where: bonds (distance) C4'-P energy: -17.992 bonds (distance) P-C4' energy: -28.689 flat angles C4'-P-C4' energy: -23.249 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -25.490 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -327.963451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.963451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.311922 (E_RNA) where: Base-Base interactions energy: -240.166 where: short stacking energy: -98.636 Base-Backbone interact. energy: -0.416 local terms energy: -87.730250 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -7.590 flat angles C4'-P-C4' energy: -19.227 flat angles P-C4'-P energy: -17.186 tors. eta vs tors. theta energy: -19.938 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -318.702681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.702681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.918332 (E_RNA) where: Base-Base interactions energy: -219.337 where: short stacking energy: -97.481 Base-Backbone interact. energy: -0.111 local terms energy: -109.470739 where: bonds (distance) C4'-P energy: -22.821 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -20.622 flat angles P-C4'-P energy: -16.457 tors. eta vs tors. theta energy: -24.190 Dist. restrs. and SS energy: 10.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -314.692255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.692255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.211828 (E_RNA) where: Base-Base interactions energy: -210.001 where: short stacking energy: -95.644 Base-Backbone interact. energy: -0.639 local terms energy: -110.571857 where: bonds (distance) C4'-P energy: -15.938 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: -21.672 Dist. restrs. and SS energy: 6.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -283.182430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.182430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.725029 (E_RNA) where: Base-Base interactions energy: -190.165 where: short stacking energy: -76.271 Base-Backbone interact. energy: -0.195 local terms energy: -94.364696 where: bonds (distance) C4'-P energy: -21.004 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -14.842 flat angles P-C4'-P energy: -11.610 tors. eta vs tors. theta energy: -18.343 Dist. restrs. and SS energy: 1.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -297.155580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.155580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.695617 (E_RNA) where: Base-Base interactions energy: -214.971 where: short stacking energy: -90.900 Base-Backbone interact. energy: -1.552 local terms energy: -84.173351 where: bonds (distance) C4'-P energy: -13.248 bonds (distance) P-C4' energy: -21.098 flat angles C4'-P-C4' energy: -21.021 flat angles P-C4'-P energy: -9.273 tors. eta vs tors. theta energy: -19.534 Dist. restrs. and SS energy: 3.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -275.189072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.189072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.879771 (E_RNA) where: Base-Base interactions energy: -181.102 where: short stacking energy: -77.312 Base-Backbone interact. energy: 0.237 local terms energy: -100.333959 where: bonds (distance) C4'-P energy: -20.763 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -20.016 flat angles P-C4'-P energy: -16.274 tors. eta vs tors. theta energy: -15.051 Dist. restrs. and SS energy: 5.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -290.033502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.033502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.363634 (E_RNA) where: Base-Base interactions energy: -197.916 where: short stacking energy: -89.891 Base-Backbone interact. energy: -0.461 local terms energy: -97.987511 where: bonds (distance) C4'-P energy: -21.135 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -14.664 flat angles P-C4'-P energy: -15.170 tors. eta vs tors. theta energy: -21.049 Dist. restrs. and SS energy: 6.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -361.615999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.615999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.636909 (E_RNA) where: Base-Base interactions energy: -247.869 where: short stacking energy: -104.876 Base-Backbone interact. energy: 0.595 local terms energy: -114.362355 where: bonds (distance) C4'-P energy: -23.947 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -25.025 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -21.572 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -375.051128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.051128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.090531 (E_RNA) where: Base-Base interactions energy: -256.953 where: short stacking energy: -118.789 Base-Backbone interact. energy: -0.086 local terms energy: -118.051787 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -24.488 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: -25.624 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -341.638856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.638856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.903503 (E_RNA) where: Base-Base interactions energy: -237.322 where: short stacking energy: -100.102 Base-Backbone interact. energy: -0.980 local terms energy: -103.601575 where: bonds (distance) C4'-P energy: -20.030 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -20.791 flat angles P-C4'-P energy: -13.271 tors. eta vs tors. theta energy: -23.274 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -358.424100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.424100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.546733 (E_RNA) where: Base-Base interactions energy: -249.892 where: short stacking energy: -108.487 Base-Backbone interact. energy: -0.046 local terms energy: -108.609132 where: bonds (distance) C4'-P energy: -16.630 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -22.537 flat angles P-C4'-P energy: -18.751 tors. eta vs tors. theta energy: -21.602 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -318.106913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.106913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.482629 (E_RNA) where: Base-Base interactions energy: -226.157 where: short stacking energy: -93.255 Base-Backbone interact. energy: -0.664 local terms energy: -99.662369 where: bonds (distance) C4'-P energy: -21.144 bonds (distance) P-C4' energy: -20.550 flat angles C4'-P-C4' energy: -22.777 flat angles P-C4'-P energy: -16.073 tors. eta vs tors. theta energy: -19.117 Dist. restrs. and SS energy: 8.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -316.997703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.997703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.400050 (E_RNA) where: Base-Base interactions energy: -226.204 where: short stacking energy: -99.070 Base-Backbone interact. energy: -0.368 local terms energy: -96.827470 where: bonds (distance) C4'-P energy: -25.840 bonds (distance) P-C4' energy: -14.136 flat angles C4'-P-C4' energy: -24.010 flat angles P-C4'-P energy: -8.987 tors. eta vs tors. theta energy: -23.855 Dist. restrs. and SS energy: 6.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -311.478623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.478623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.372372 (E_RNA) where: Base-Base interactions energy: -214.651 where: short stacking energy: -84.824 Base-Backbone interact. energy: -0.810 local terms energy: -99.911647 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -17.741 flat angles P-C4'-P energy: -14.874 tors. eta vs tors. theta energy: -16.530 Dist. restrs. and SS energy: 3.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -304.858867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.858867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.217741 (E_RNA) where: Base-Base interactions energy: -205.321 where: short stacking energy: -83.897 Base-Backbone interact. energy: -1.118 local terms energy: -99.279561 where: bonds (distance) C4'-P energy: -16.710 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -18.022 flat angles P-C4'-P energy: -15.811 tors. eta vs tors. theta energy: -21.892 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -276.458955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.458955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.974157 (E_RNA) where: Base-Base interactions energy: -186.086 where: short stacking energy: -71.088 Base-Backbone interact. energy: -0.334 local terms energy: -100.899215 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -19.839 flat angles P-C4'-P energy: -14.556 tors. eta vs tors. theta energy: -17.539 Dist. restrs. and SS energy: 10.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -267.766056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.766056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.817998 (E_RNA) where: Base-Base interactions energy: -175.499 where: short stacking energy: -68.224 Base-Backbone interact. energy: -0.728 local terms energy: -97.591111 where: bonds (distance) C4'-P energy: -23.793 bonds (distance) P-C4' energy: -23.534 flat angles C4'-P-C4' energy: -23.872 flat angles P-C4'-P energy: -11.392 tors. eta vs tors. theta energy: -15.000 Dist. restrs. and SS energy: 6.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -374.846971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.846971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.935317 (E_RNA) where: Base-Base interactions energy: -252.040 where: short stacking energy: -112.653 Base-Backbone interact. energy: -0.110 local terms energy: -122.785202 where: bonds (distance) C4'-P energy: -28.134 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -26.060 flat angles P-C4'-P energy: -15.073 tors. eta vs tors. theta energy: -26.971 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -374.068203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.068203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.126856 (E_RNA) where: Base-Base interactions energy: -249.710 where: short stacking energy: -107.765 Base-Backbone interact. energy: 0.228 local terms energy: -124.665774 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -28.126 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -347.254263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.254263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.447821 (E_RNA) where: Base-Base interactions energy: -250.421 where: short stacking energy: -103.060 Base-Backbone interact. energy: -0.624 local terms energy: -96.403237 where: bonds (distance) C4'-P energy: -17.760 bonds (distance) P-C4' energy: -19.557 flat angles C4'-P-C4' energy: -24.590 flat angles P-C4'-P energy: -15.150 tors. eta vs tors. theta energy: -19.347 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -334.874571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.874571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.394508 (E_RNA) where: Base-Base interactions energy: -227.375 where: short stacking energy: -99.168 Base-Backbone interact. energy: 0.667 local terms energy: -117.686342 where: bonds (distance) C4'-P energy: -25.380 bonds (distance) P-C4' energy: -22.532 flat angles C4'-P-C4' energy: -27.124 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -23.955 Dist. restrs. and SS energy: 9.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -342.594759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.594759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.669426 (E_RNA) where: Base-Base interactions energy: -229.303 where: short stacking energy: -94.043 Base-Backbone interact. energy: 1.559 local terms energy: -114.925970 where: bonds (distance) C4'-P energy: -19.691 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -24.878 flat angles P-C4'-P energy: -17.994 tors. eta vs tors. theta energy: -23.982 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -324.500477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.500477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.794870 (E_RNA) where: Base-Base interactions energy: -222.007 where: short stacking energy: -105.994 Base-Backbone interact. energy: -0.765 local terms energy: -109.022934 where: bonds (distance) C4'-P energy: -20.029 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -24.495 flat angles P-C4'-P energy: -13.655 tors. eta vs tors. theta energy: -26.887 Dist. restrs. and SS energy: 7.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -293.769853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.769853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.303963 (E_RNA) where: Base-Base interactions energy: -200.206 where: short stacking energy: -84.872 Base-Backbone interact. energy: -0.658 local terms energy: -94.439661 where: bonds (distance) C4'-P energy: -21.057 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -22.684 flat angles P-C4'-P energy: -11.845 tors. eta vs tors. theta energy: -14.677 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -293.126479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.126479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.718547 (E_RNA) where: Base-Base interactions energy: -201.816 where: short stacking energy: -79.096 Base-Backbone interact. energy: -0.577 local terms energy: -91.325258 where: bonds (distance) C4'-P energy: -19.881 bonds (distance) P-C4' energy: -26.608 flat angles C4'-P-C4' energy: -16.886 flat angles P-C4'-P energy: -8.601 tors. eta vs tors. theta energy: -19.349 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -264.126800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.126800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.118434 (E_RNA) where: Base-Base interactions energy: -172.401 where: short stacking energy: -73.494 Base-Backbone interact. energy: -0.223 local terms energy: -101.286657 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -24.609 flat angles P-C4'-P energy: -10.352 tors. eta vs tors. theta energy: -16.683 Dist. restrs. and SS energy: 8.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.792 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -270.757024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.757024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.347101 (E_RNA) where: Base-Base interactions energy: -181.307 where: short stacking energy: -75.044 Base-Backbone interact. energy: 0.181 local terms energy: -97.221185 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -25.581 flat angles C4'-P-C4' energy: -18.721 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -10.465 Dist. restrs. and SS energy: 7.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -400.108692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.108692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.108692 (E_RNA) where: Base-Base interactions energy: -264.994 where: short stacking energy: -117.226 Base-Backbone interact. energy: -0.850 local terms energy: -134.264168 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -32.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -373.432934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.432934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.440391 (E_RNA) where: Base-Base interactions energy: -243.199 where: short stacking energy: -100.838 Base-Backbone interact. energy: -0.046 local terms energy: -130.195420 where: bonds (distance) C4'-P energy: -29.593 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -21.444 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -347.173506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.173506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.472784 (E_RNA) where: Base-Base interactions energy: -244.746 where: short stacking energy: -103.207 Base-Backbone interact. energy: -0.511 local terms energy: -102.215755 where: bonds (distance) C4'-P energy: -23.959 bonds (distance) P-C4' energy: -22.060 flat angles C4'-P-C4' energy: -19.118 flat angles P-C4'-P energy: -15.832 tors. eta vs tors. theta energy: -21.247 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -322.657722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.657722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.299558 (E_RNA) where: Base-Base interactions energy: -220.450 where: short stacking energy: -101.475 Base-Backbone interact. energy: -0.536 local terms energy: -109.314058 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -21.394 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -12.405 tors. eta vs tors. theta energy: -25.353 Dist. restrs. and SS energy: 7.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -330.877668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.877668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.722285 (E_RNA) where: Base-Base interactions energy: -228.703 where: short stacking energy: -99.120 Base-Backbone interact. energy: 0.228 local terms energy: -103.247582 where: bonds (distance) C4'-P energy: -17.979 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -21.608 flat angles P-C4'-P energy: -17.749 tors. eta vs tors. theta energy: -23.098 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -327.959526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.959526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.492416 (E_RNA) where: Base-Base interactions energy: -219.939 where: short stacking energy: -93.733 Base-Backbone interact. energy: -0.113 local terms energy: -115.440652 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -28.575 flat angles C4'-P-C4' energy: -27.709 flat angles P-C4'-P energy: -15.592 tors. eta vs tors. theta energy: -21.726 Dist. restrs. and SS energy: 7.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -300.119272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.119272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.984410 (E_RNA) where: Base-Base interactions energy: -211.602 where: short stacking energy: -79.781 Base-Backbone interact. energy: -0.488 local terms energy: -88.893822 where: bonds (distance) C4'-P energy: -19.023 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -22.652 flat angles P-C4'-P energy: -12.790 tors. eta vs tors. theta energy: -10.958 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -295.172370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.172370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.293575 (E_RNA) where: Base-Base interactions energy: -209.753 where: short stacking energy: -94.189 Base-Backbone interact. energy: -0.610 local terms energy: -88.047384 where: bonds (distance) C4'-P energy: -13.227 bonds (distance) P-C4' energy: -19.236 flat angles C4'-P-C4' energy: -21.745 flat angles P-C4'-P energy: -12.975 tors. eta vs tors. theta energy: -20.864 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.117 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -275.018791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.018791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.050637 (E_RNA) where: Base-Base interactions energy: -186.246 where: short stacking energy: -81.854 Base-Backbone interact. energy: 1.089 local terms energy: -97.893369 where: bonds (distance) C4'-P energy: -20.282 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -20.897 flat angles P-C4'-P energy: -14.383 tors. eta vs tors. theta energy: -14.757 Dist. restrs. and SS energy: 8.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -267.684011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.684011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.820778 (E_RNA) where: Base-Base interactions energy: -180.834 where: short stacking energy: -78.083 Base-Backbone interact. energy: -0.346 local terms energy: -95.910603 where: bonds (distance) C4'-P energy: -18.326 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -15.087 flat angles P-C4'-P energy: -17.344 tors. eta vs tors. theta energy: -19.982 Dist. restrs. and SS energy: 9.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -389.662475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.662475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.952091 (E_RNA) where: Base-Base interactions energy: -266.306 where: short stacking energy: -114.041 Base-Backbone interact. energy: -0.898 local terms energy: -122.748105 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -22.409 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -28.858 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -383.798072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.798072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.842556 (E_RNA) where: Base-Base interactions energy: -252.868 where: short stacking energy: -108.157 Base-Backbone interact. energy: 1.290 local terms energy: -132.438836 where: bonds (distance) C4'-P energy: -24.080 bonds (distance) P-C4' energy: -30.189 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -25.696 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -371.295647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.295647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.375631 (E_RNA) where: Base-Base interactions energy: -243.916 where: short stacking energy: -105.234 Base-Backbone interact. energy: -0.286 local terms energy: -127.173964 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -30.545 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -18.999 tors. eta vs tors. theta energy: -23.440 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -350.355013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.355013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.369177 (E_RNA) where: Base-Base interactions energy: -244.887 where: short stacking energy: -104.949 Base-Backbone interact. energy: -0.487 local terms energy: -104.995621 where: bonds (distance) C4'-P energy: -21.264 bonds (distance) P-C4' energy: -23.307 flat angles C4'-P-C4' energy: -26.861 flat angles P-C4'-P energy: -13.206 tors. eta vs tors. theta energy: -20.358 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -306.755959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.755959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.665208 (E_RNA) where: Base-Base interactions energy: -206.495 where: short stacking energy: -83.972 Base-Backbone interact. energy: -0.101 local terms energy: -107.069166 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -22.227 flat angles P-C4'-P energy: -15.566 tors. eta vs tors. theta energy: -17.186 Dist. restrs. and SS energy: 6.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -318.921072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.921072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.257135 (E_RNA) where: Base-Base interactions energy: -212.646 where: short stacking energy: -96.432 Base-Backbone interact. energy: 2.992 local terms energy: -110.603267 where: bonds (distance) C4'-P energy: -27.876 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -25.442 flat angles P-C4'-P energy: -13.404 tors. eta vs tors. theta energy: -19.476 Dist. restrs. and SS energy: 1.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -293.412193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.412193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.319108 (E_RNA) where: Base-Base interactions energy: -205.942 where: short stacking energy: -95.261 Base-Backbone interact. energy: -0.271 local terms energy: -96.105829 where: bonds (distance) C4'-P energy: -16.254 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -23.297 flat angles P-C4'-P energy: -11.124 tors. eta vs tors. theta energy: -20.731 Dist. restrs. and SS energy: 8.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -298.330946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.330946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.576922 (E_RNA) where: Base-Base interactions energy: -199.125 where: short stacking energy: -84.377 Base-Backbone interact. energy: -0.556 local terms energy: -100.863085 where: bonds (distance) C4'-P energy: -21.559 bonds (distance) P-C4' energy: -20.469 flat angles C4'-P-C4' energy: -23.875 flat angles P-C4'-P energy: -16.066 tors. eta vs tors. theta energy: -18.894 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.968 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -264.519030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.519030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.856641 (E_RNA) where: Base-Base interactions energy: -197.188 where: short stacking energy: -77.547 Base-Backbone interact. energy: 8.429 local terms energy: -83.097363 where: bonds (distance) C4'-P energy: -18.825 bonds (distance) P-C4' energy: -19.326 flat angles C4'-P-C4' energy: -22.528 flat angles P-C4'-P energy: -9.599 tors. eta vs tors. theta energy: -12.820 Dist. restrs. and SS energy: 7.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -254.850640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.850640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.989675 (E_RNA) where: Base-Base interactions energy: -169.788 where: short stacking energy: -67.258 Base-Backbone interact. energy: 0.716 local terms energy: -95.918145 where: bonds (distance) C4'-P energy: -18.307 bonds (distance) P-C4' energy: -20.696 flat angles C4'-P-C4' energy: -26.340 flat angles P-C4'-P energy: -14.812 tors. eta vs tors. theta energy: -15.764 Dist. restrs. and SS energy: 10.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -390.234550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.234550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.319522 (E_RNA) where: Base-Base interactions energy: -264.538 where: short stacking energy: -116.538 Base-Backbone interact. energy: -0.237 local terms energy: -125.544972 where: bonds (distance) C4'-P energy: -27.840 bonds (distance) P-C4' energy: -24.920 flat angles C4'-P-C4' energy: -26.591 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -26.895 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -373.692219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.692219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.969557 (E_RNA) where: Base-Base interactions energy: -255.629 where: short stacking energy: -117.500 Base-Backbone interact. energy: -0.028 local terms energy: -118.404910 where: bonds (distance) C4'-P energy: -17.790 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -23.411 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -362.859114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.859114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.973199 (E_RNA) where: Base-Base interactions energy: -237.855 where: short stacking energy: -101.204 Base-Backbone interact. energy: 2.677 local terms energy: -127.794868 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -29.894 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -20.739 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -349.956496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.956496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.090337 (E_RNA) where: Base-Base interactions energy: -233.272 where: short stacking energy: -98.485 Base-Backbone interact. energy: -0.025 local terms energy: -116.793012 where: bonds (distance) C4'-P energy: -26.795 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -22.046 flat angles P-C4'-P energy: -17.042 tors. eta vs tors. theta energy: -23.452 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -327.911836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.911836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.640019 (E_RNA) where: Base-Base interactions energy: -226.062 where: short stacking energy: -97.430 Base-Backbone interact. energy: -0.889 local terms energy: -101.689052 where: bonds (distance) C4'-P energy: -18.887 bonds (distance) P-C4' energy: -17.808 flat angles C4'-P-C4' energy: -25.529 flat angles P-C4'-P energy: -15.915 tors. eta vs tors. theta energy: -23.550 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -313.700844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.700844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.622333 (E_RNA) where: Base-Base interactions energy: -222.283 where: short stacking energy: -100.106 Base-Backbone interact. energy: 0.161 local terms energy: -98.500589 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -26.095 flat angles C4'-P-C4' energy: -21.388 flat angles P-C4'-P energy: -7.442 tors. eta vs tors. theta energy: -21.526 Dist. restrs. and SS energy: 6.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -313.014587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.014587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.259337 (E_RNA) where: Base-Base interactions energy: -210.061 where: short stacking energy: -86.290 Base-Backbone interact. energy: -0.536 local terms energy: -105.610372 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -25.770 flat angles P-C4'-P energy: -11.641 tors. eta vs tors. theta energy: -18.185 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.948 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -296.374075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.374075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.963227 (E_RNA) where: Base-Base interactions energy: -202.028 where: short stacking energy: -78.373 Base-Backbone interact. energy: -0.000 local terms energy: -102.934921 where: bonds (distance) C4'-P energy: -18.385 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -23.079 flat angles P-C4'-P energy: -18.416 tors. eta vs tors. theta energy: -17.811 Dist. restrs. and SS energy: 8.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -263.583586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.583586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.564003 (E_RNA) where: Base-Base interactions energy: -187.289 where: short stacking energy: -75.626 Base-Backbone interact. energy: 0.718 local terms energy: -85.445851 where: bonds (distance) C4'-P energy: -20.580 bonds (distance) P-C4' energy: -16.581 flat angles C4'-P-C4' energy: -24.545 flat angles P-C4'-P energy: -15.597 tors. eta vs tors. theta energy: -8.143 Dist. restrs. and SS energy: 7.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -287.887081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.887081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.846542 (E_RNA) where: Base-Base interactions energy: -205.591 where: short stacking energy: -90.180 Base-Backbone interact. energy: -0.476 local terms energy: -87.779533 where: bonds (distance) C4'-P energy: -19.113 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -19.180 flat angles P-C4'-P energy: -11.362 tors. eta vs tors. theta energy: -16.995 Dist. restrs. and SS energy: 5.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -392.425792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.425792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.571879 (E_RNA) where: Base-Base interactions energy: -263.784 where: short stacking energy: -123.959 Base-Backbone interact. energy: -0.730 local terms energy: -128.058259 where: bonds (distance) C4'-P energy: -28.699 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -25.119 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -27.012 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -347.100380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.100380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.291990 (E_RNA) where: Base-Base interactions energy: -226.283 where: short stacking energy: -92.342 Base-Backbone interact. energy: -0.309 local terms energy: -120.700375 where: bonds (distance) C4'-P energy: -26.994 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -25.358 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -23.833 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -356.547467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.547467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.662650 (E_RNA) where: Base-Base interactions energy: -238.401 where: short stacking energy: -104.505 Base-Backbone interact. energy: -0.361 local terms energy: -117.901263 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -26.097 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -20.833 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -359.551070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.551070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.615659 (E_RNA) where: Base-Base interactions energy: -240.340 where: short stacking energy: -102.085 Base-Backbone interact. energy: -0.399 local terms energy: -118.876704 where: bonds (distance) C4'-P energy: -24.187 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -22.533 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -348.254388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.254388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.717019 (E_RNA) where: Base-Base interactions energy: -228.683 where: short stacking energy: -97.939 Base-Backbone interact. energy: -0.624 local terms energy: -119.409747 where: bonds (distance) C4'-P energy: -27.069 bonds (distance) P-C4' energy: -23.991 flat angles C4'-P-C4' energy: -26.028 flat angles P-C4'-P energy: -16.589 tors. eta vs tors. theta energy: -25.733 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -308.650149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.650149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.323649 (E_RNA) where: Base-Base interactions energy: -212.342 where: short stacking energy: -88.768 Base-Backbone interact. energy: -0.649 local terms energy: -96.967524 where: bonds (distance) C4'-P energy: -23.640 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -17.321 flat angles P-C4'-P energy: -13.101 tors. eta vs tors. theta energy: -18.818 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.635 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -295.244631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.244631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.720564 (E_RNA) where: Base-Base interactions energy: -205.937 where: short stacking energy: -83.758 Base-Backbone interact. energy: 1.783 local terms energy: -96.565927 where: bonds (distance) C4'-P energy: -17.227 bonds (distance) P-C4' energy: -18.319 flat angles C4'-P-C4' energy: -22.455 flat angles P-C4'-P energy: -13.684 tors. eta vs tors. theta energy: -24.880 Dist. restrs. and SS energy: 5.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -299.306830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.306830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.602099 (E_RNA) where: Base-Base interactions energy: -207.665 where: short stacking energy: -84.384 Base-Backbone interact. energy: 0.270 local terms energy: -98.207134 where: bonds (distance) C4'-P energy: -18.225 bonds (distance) P-C4' energy: -21.441 flat angles C4'-P-C4' energy: -24.896 flat angles P-C4'-P energy: -14.845 tors. eta vs tors. theta energy: -18.801 Dist. restrs. and SS energy: 6.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -253.096743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.096743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.285726 (E_RNA) where: Base-Base interactions energy: -175.184 where: short stacking energy: -75.442 Base-Backbone interact. energy: -0.733 local terms energy: -86.430625 where: bonds (distance) C4'-P energy: -12.743 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -24.057 flat angles P-C4'-P energy: -14.014 tors. eta vs tors. theta energy: -13.426 Dist. restrs. and SS energy: 7.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.062 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -278.307953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.307953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.179676 (E_RNA) where: Base-Base interactions energy: -197.597 where: short stacking energy: -87.483 Base-Backbone interact. energy: 0.003 local terms energy: -86.585993 where: bonds (distance) C4'-P energy: -16.296 bonds (distance) P-C4' energy: -20.242 flat angles C4'-P-C4' energy: -23.694 flat angles P-C4'-P energy: -6.338 tors. eta vs tors. theta energy: -20.016 Dist. restrs. and SS energy: 5.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -390.494217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.494217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.818612 (E_RNA) where: Base-Base interactions energy: -263.610 where: short stacking energy: -117.403 Base-Backbone interact. energy: 0.967 local terms energy: -128.176215 where: bonds (distance) C4'-P energy: -28.062 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -26.902 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -25.878 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -362.269906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.269906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.695715 (E_RNA) where: Base-Base interactions energy: -242.852 where: short stacking energy: -106.479 Base-Backbone interact. energy: -0.612 local terms energy: -119.231769 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -22.795 flat angles C4'-P-C4' energy: -25.280 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -26.627 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -344.904599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.904599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.014382 (E_RNA) where: Base-Base interactions energy: -236.061 where: short stacking energy: -94.884 Base-Backbone interact. energy: -0.734 local terms energy: -108.219435 where: bonds (distance) C4'-P energy: -27.151 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -23.405 flat angles P-C4'-P energy: -14.716 tors. eta vs tors. theta energy: -16.644 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -375.525393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.525393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.550525 (E_RNA) where: Base-Base interactions energy: -248.107 where: short stacking energy: -113.887 Base-Backbone interact. energy: -0.043 local terms energy: -127.399941 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -27.316 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -27.888 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -349.649281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.649281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.221618 (E_RNA) where: Base-Base interactions energy: -244.725 where: short stacking energy: -108.393 Base-Backbone interact. energy: -0.519 local terms energy: -104.978402 where: bonds (distance) C4'-P energy: -18.671 bonds (distance) P-C4' energy: -19.830 flat angles C4'-P-C4' energy: -20.773 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -25.756 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -320.405391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.405391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.465199 (E_RNA) where: Base-Base interactions energy: -208.628 where: short stacking energy: -89.059 Base-Backbone interact. energy: -0.061 local terms energy: -113.313926 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -20.554 flat angles P-C4'-P energy: -17.108 tors. eta vs tors. theta energy: -25.524 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.538 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -285.176963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.176963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.705486 (E_RNA) where: Base-Base interactions energy: -199.971 where: short stacking energy: -80.908 Base-Backbone interact. energy: 2.308 local terms energy: -94.042830 where: bonds (distance) C4'-P energy: -18.303 bonds (distance) P-C4' energy: -23.425 flat angles C4'-P-C4' energy: -23.744 flat angles P-C4'-P energy: -9.940 tors. eta vs tors. theta energy: -18.630 Dist. restrs. and SS energy: 6.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -292.251218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.251218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.745242 (E_RNA) where: Base-Base interactions energy: -210.540 where: short stacking energy: -80.914 Base-Backbone interact. energy: 0.992 local terms energy: -92.197356 where: bonds (distance) C4'-P energy: -17.161 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -21.553 flat angles P-C4'-P energy: -12.612 tors. eta vs tors. theta energy: -13.884 Dist. restrs. and SS energy: 9.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -272.197299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.197299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.611624 (E_RNA) where: Base-Base interactions energy: -199.621 where: short stacking energy: -81.976 Base-Backbone interact. energy: -0.205 local terms energy: -79.786090 where: bonds (distance) C4'-P energy: -11.774 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -15.738 flat angles P-C4'-P energy: -14.252 tors. eta vs tors. theta energy: -14.403 Dist. restrs. and SS energy: 7.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -253.059115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.059115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.538010 (E_RNA) where: Base-Base interactions energy: -178.419 where: short stacking energy: -73.230 Base-Backbone interact. energy: -0.287 local terms energy: -83.970052 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -12.796 flat angles P-C4'-P energy: -6.564 tors. eta vs tors. theta energy: -15.512 Dist. restrs. and SS energy: 9.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -383.064229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.064229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.145572 (E_RNA) where: Base-Base interactions energy: -262.404 where: short stacking energy: -112.321 Base-Backbone interact. energy: -0.333 local terms energy: -120.408507 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -26.956 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -20.444 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -358.554895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.554895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.723145 (E_RNA) where: Base-Base interactions energy: -253.571 where: short stacking energy: -107.330 Base-Backbone interact. energy: 1.789 local terms energy: -106.941200 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -24.618 flat angles C4'-P-C4' energy: -22.466 flat angles P-C4'-P energy: -17.666 tors. eta vs tors. theta energy: -17.918 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -359.740763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.740763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.630726 (E_RNA) where: Base-Base interactions energy: -245.213 where: short stacking energy: -116.060 Base-Backbone interact. energy: -1.581 local terms energy: -113.836697 where: bonds (distance) C4'-P energy: -19.130 bonds (distance) P-C4' energy: -27.454 flat angles C4'-P-C4' energy: -24.333 flat angles P-C4'-P energy: -17.596 tors. eta vs tors. theta energy: -25.324 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -364.581598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.581598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.631917 (E_RNA) where: Base-Base interactions energy: -250.681 where: short stacking energy: -106.455 Base-Backbone interact. energy: -0.600 local terms energy: -113.351111 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -29.053 flat angles P-C4'-P energy: -17.924 tors. eta vs tors. theta energy: -22.701 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -337.817787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.817787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.446576 (E_RNA) where: Base-Base interactions energy: -240.931 where: short stacking energy: -110.397 Base-Backbone interact. energy: -0.338 local terms energy: -97.178377 where: bonds (distance) C4'-P energy: -18.158 bonds (distance) P-C4' energy: -21.412 flat angles C4'-P-C4' energy: -11.487 flat angles P-C4'-P energy: -18.482 tors. eta vs tors. theta energy: -27.639 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -310.636897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.636897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.732907 (E_RNA) where: Base-Base interactions energy: -225.102 where: short stacking energy: -97.790 Base-Backbone interact. energy: -0.529 local terms energy: -86.512417 where: bonds (distance) C4'-P energy: -15.429 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -19.798 flat angles P-C4'-P energy: -7.242 tors. eta vs tors. theta energy: -17.296 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.410 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -295.501160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.501160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.776545 (E_RNA) where: Base-Base interactions energy: -207.295 where: short stacking energy: -85.319 Base-Backbone interact. energy: -0.188 local terms energy: -95.294095 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -21.608 flat angles C4'-P-C4' energy: -20.753 flat angles P-C4'-P energy: -8.943 tors. eta vs tors. theta energy: -20.289 Dist. restrs. and SS energy: 7.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -272.628017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.628017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.836309 (E_RNA) where: Base-Base interactions energy: -197.170 where: short stacking energy: -77.448 Base-Backbone interact. energy: 0.162 local terms energy: -83.827987 where: bonds (distance) C4'-P energy: -17.159 bonds (distance) P-C4' energy: -19.769 flat angles C4'-P-C4' energy: -23.147 flat angles P-C4'-P energy: -10.073 tors. eta vs tors. theta energy: -13.681 Dist. restrs. and SS energy: 8.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -276.619250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.619250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.800296 (E_RNA) where: Base-Base interactions energy: -200.713 where: short stacking energy: -77.971 Base-Backbone interact. energy: 0.546 local terms energy: -85.633260 where: bonds (distance) C4'-P energy: -15.269 bonds (distance) P-C4' energy: -23.040 flat angles C4'-P-C4' energy: -20.246 flat angles P-C4'-P energy: -11.755 tors. eta vs tors. theta energy: -15.323 Dist. restrs. and SS energy: 9.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -268.365585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.365585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.453617 (E_RNA) where: Base-Base interactions energy: -178.720 where: short stacking energy: -69.474 Base-Backbone interact. energy: -0.292 local terms energy: -102.006414 where: bonds (distance) C4'-P energy: -22.162 bonds (distance) P-C4' energy: -20.385 flat angles C4'-P-C4' energy: -23.078 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -16.071 Dist. restrs. and SS energy: 12.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.565 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -388.134312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.134312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.208468 (E_RNA) where: Base-Base interactions energy: -264.795 where: short stacking energy: -117.804 Base-Backbone interact. energy: -1.538 local terms energy: -121.874585 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -26.788 flat angles P-C4'-P energy: -15.557 tors. eta vs tors. theta energy: -29.106 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -382.668611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.668611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.808678 (E_RNA) where: Base-Base interactions energy: -260.307 where: short stacking energy: -110.377 Base-Backbone interact. energy: -0.219 local terms energy: -122.282804 where: bonds (distance) C4'-P energy: -16.817 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -18.538 tors. eta vs tors. theta energy: -31.479 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -378.574769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.574769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.691730 (E_RNA) where: Base-Base interactions energy: -263.430 where: short stacking energy: -122.630 Base-Backbone interact. energy: -0.598 local terms energy: -114.663792 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -24.509 flat angles P-C4'-P energy: -15.265 tors. eta vs tors. theta energy: -26.188 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -358.084564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.084564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.447503 (E_RNA) where: Base-Base interactions energy: -240.798 where: short stacking energy: -98.731 Base-Backbone interact. energy: -0.288 local terms energy: -117.361743 where: bonds (distance) C4'-P energy: -28.447 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -23.593 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -23.884 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -307.489476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.489476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.584461 (E_RNA) where: Base-Base interactions energy: -207.753 where: short stacking energy: -86.605 Base-Backbone interact. energy: -0.585 local terms energy: -99.907098 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -17.773 flat angles P-C4'-P energy: -11.494 tors. eta vs tors. theta energy: -19.591 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -304.989976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.989976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.861147 (E_RNA) where: Base-Base interactions energy: -200.865 where: short stacking energy: -80.511 Base-Backbone interact. energy: 0.146 local terms energy: -105.142003 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -22.489 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -12.539 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -293.724999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.724999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.618345 (E_RNA) where: Base-Base interactions energy: -202.531 where: short stacking energy: -82.994 Base-Backbone interact. energy: -0.420 local terms energy: -96.680769 where: bonds (distance) C4'-P energy: -19.519 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -17.059 flat angles P-C4'-P energy: -12.119 tors. eta vs tors. theta energy: -22.213 Dist. restrs. and SS energy: 5.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -302.242367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.242367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.482061 (E_RNA) where: Base-Base interactions energy: -213.789 where: short stacking energy: -96.380 Base-Backbone interact. energy: -0.019 local terms energy: -94.674290 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -19.279 flat angles C4'-P-C4' energy: -18.945 flat angles P-C4'-P energy: -15.263 tors. eta vs tors. theta energy: -19.702 Dist. restrs. and SS energy: 6.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -253.774162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.774162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.744417 (E_RNA) where: Base-Base interactions energy: -177.456 where: short stacking energy: -79.700 Base-Backbone interact. energy: -1.071 local terms energy: -85.815525 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -18.299 flat angles C4'-P-C4' energy: -18.656 flat angles P-C4'-P energy: -15.523 tors. eta vs tors. theta energy: -13.123 Dist. restrs. and SS energy: 9.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.598 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -282.661651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.661651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.879369 (E_RNA) where: Base-Base interactions energy: -205.411 where: short stacking energy: -96.199 Base-Backbone interact. energy: 2.792 local terms energy: -88.260323 where: bonds (distance) C4'-P energy: -15.487 bonds (distance) P-C4' energy: -18.161 flat angles C4'-P-C4' energy: -19.961 flat angles P-C4'-P energy: -14.794 tors. eta vs tors. theta energy: -19.856 Dist. restrs. and SS energy: 8.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -388.941287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.941287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.127428 (E_RNA) where: Base-Base interactions energy: -265.767 where: short stacking energy: -117.735 Base-Backbone interact. energy: 1.221 local terms energy: -124.581406 where: bonds (distance) C4'-P energy: -22.854 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -25.498 flat angles P-C4'-P energy: -18.405 tors. eta vs tors. theta energy: -30.805 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -387.647511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.647511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.747704 (E_RNA) where: Base-Base interactions energy: -263.994 where: short stacking energy: -118.307 Base-Backbone interact. energy: -0.034 local terms energy: -123.718937 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -22.936 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -29.882 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -378.140527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.140527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.305020 (E_RNA) where: Base-Base interactions energy: -250.779 where: short stacking energy: -110.749 Base-Backbone interact. energy: -0.408 local terms energy: -127.117967 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -26.225 flat angles P-C4'-P energy: -17.361 tors. eta vs tors. theta energy: -30.808 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -317.013528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.013528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.362374 (E_RNA) where: Base-Base interactions energy: -219.476 where: short stacking energy: -98.385 Base-Backbone interact. energy: -0.382 local terms energy: -99.618652 where: bonds (distance) C4'-P energy: -16.433 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -23.955 flat angles P-C4'-P energy: -15.268 tors. eta vs tors. theta energy: -16.471 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.114 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -341.832738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.832738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.173335 (E_RNA) where: Base-Base interactions energy: -230.656 where: short stacking energy: -98.939 Base-Backbone interact. energy: 0.024 local terms energy: -111.541115 where: bonds (distance) C4'-P energy: -28.438 bonds (distance) P-C4' energy: -20.169 flat angles C4'-P-C4' energy: -18.837 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -23.022 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -314.028609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.028609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.835476 (E_RNA) where: Base-Base interactions energy: -218.133 where: short stacking energy: -97.678 Base-Backbone interact. energy: -0.427 local terms energy: -102.275942 where: bonds (distance) C4'-P energy: -19.202 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -15.844 flat angles P-C4'-P energy: -19.091 tors. eta vs tors. theta energy: -20.917 Dist. restrs. and SS energy: 6.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -302.291882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.291882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.796310 (E_RNA) where: Base-Base interactions energy: -207.053 where: short stacking energy: -87.181 Base-Backbone interact. energy: -0.320 local terms energy: -95.423872 where: bonds (distance) C4'-P energy: -19.154 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -15.973 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -14.423 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -295.380352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.380352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.831284 (E_RNA) where: Base-Base interactions energy: -206.684 where: short stacking energy: -88.335 Base-Backbone interact. energy: -0.472 local terms energy: -94.675666 where: bonds (distance) C4'-P energy: -23.189 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -17.007 flat angles P-C4'-P energy: -9.915 tors. eta vs tors. theta energy: -19.574 Dist. restrs. and SS energy: 6.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -279.265472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.265472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.939149 (E_RNA) where: Base-Base interactions energy: -197.720 where: short stacking energy: -85.484 Base-Backbone interact. energy: -1.050 local terms energy: -89.264490 where: bonds (distance) C4'-P energy: -15.352 bonds (distance) P-C4' energy: -21.969 flat angles C4'-P-C4' energy: -16.811 flat angles P-C4'-P energy: -14.786 tors. eta vs tors. theta energy: -20.346 Dist. restrs. and SS energy: 8.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -271.140325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.140325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.817639 (E_RNA) where: Base-Base interactions energy: -178.619 where: short stacking energy: -76.807 Base-Backbone interact. energy: 2.086 local terms energy: -100.285535 where: bonds (distance) C4'-P energy: -23.408 bonds (distance) P-C4' energy: -21.364 flat angles C4'-P-C4' energy: -26.400 flat angles P-C4'-P energy: -13.241 tors. eta vs tors. theta energy: -15.873 Dist. restrs. and SS energy: 5.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -409.626193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.626193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.815330 (E_RNA) where: Base-Base interactions energy: -279.084 where: short stacking energy: -122.667 Base-Backbone interact. energy: -0.688 local terms energy: -130.043728 where: bonds (distance) C4'-P energy: -26.377 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -26.538 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -376.483204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.483204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.500121 (E_RNA) where: Base-Base interactions energy: -251.157 where: short stacking energy: -105.545 Base-Backbone interact. energy: -0.533 local terms energy: -124.810108 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -29.543 flat angles C4'-P-C4' energy: -27.425 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -22.625 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -353.433331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.433331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.608979 (E_RNA) where: Base-Base interactions energy: -244.077 where: short stacking energy: -100.143 Base-Backbone interact. energy: -0.080 local terms energy: -109.451753 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -21.926 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: -20.485 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -333.673201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.673201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.844302 (E_RNA) where: Base-Base interactions energy: -225.959 where: short stacking energy: -99.792 Base-Backbone interact. energy: -1.342 local terms energy: -107.488559 where: bonds (distance) C4'-P energy: -21.384 bonds (distance) P-C4' energy: -19.829 flat angles C4'-P-C4' energy: -27.870 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -17.624 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.946 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -349.532292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.532292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.804149 (E_RNA) where: Base-Base interactions energy: -235.987 where: short stacking energy: -105.897 Base-Backbone interact. energy: -0.505 local terms energy: -113.312009 where: bonds (distance) C4'-P energy: -24.601 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -23.996 flat angles P-C4'-P energy: -13.873 tors. eta vs tors. theta energy: -24.714 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -287.821513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.821513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.459446 (E_RNA) where: Base-Base interactions energy: -204.158 where: short stacking energy: -84.980 Base-Backbone interact. energy: -0.156 local terms energy: -91.801975 where: bonds (distance) C4'-P energy: -20.205 bonds (distance) P-C4' energy: -18.881 flat angles C4'-P-C4' energy: -20.929 flat angles P-C4'-P energy: -12.577 tors. eta vs tors. theta energy: -19.211 Dist. restrs. and SS energy: 7.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -303.541886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.541886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.410699 (E_RNA) where: Base-Base interactions energy: -209.501 where: short stacking energy: -96.618 Base-Backbone interact. energy: -0.126 local terms energy: -100.783371 where: bonds (distance) C4'-P energy: -14.477 bonds (distance) P-C4' energy: -27.394 flat angles C4'-P-C4' energy: -20.814 flat angles P-C4'-P energy: -12.513 tors. eta vs tors. theta energy: -25.585 Dist. restrs. and SS energy: 6.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -288.013887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.013887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.092783 (E_RNA) where: Base-Base interactions energy: -194.221 where: short stacking energy: -80.648 Base-Backbone interact. energy: -0.428 local terms energy: -94.443804 where: bonds (distance) C4'-P energy: -17.205 bonds (distance) P-C4' energy: -24.238 flat angles C4'-P-C4' energy: -21.208 flat angles P-C4'-P energy: -18.124 tors. eta vs tors. theta energy: -13.669 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -273.902465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.902465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.434617 (E_RNA) where: Base-Base interactions energy: -183.009 where: short stacking energy: -74.801 Base-Backbone interact. energy: -0.238 local terms energy: -96.187576 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -23.374 flat angles P-C4'-P energy: -16.367 tors. eta vs tors. theta energy: -11.463 Dist. restrs. and SS energy: 5.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -277.213665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.213665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.135869 (E_RNA) where: Base-Base interactions energy: -194.715 where: short stacking energy: -74.592 Base-Backbone interact. energy: -0.553 local terms energy: -86.868528 where: bonds (distance) C4'-P energy: -16.636 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -21.272 flat angles P-C4'-P energy: -15.710 tors. eta vs tors. theta energy: -9.747 Dist. restrs. and SS energy: 4.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -390.192246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.192246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.652642 (E_RNA) where: Base-Base interactions energy: -265.161 where: short stacking energy: -118.497 Base-Backbone interact. energy: -1.135 local terms energy: -124.355897 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -24.210 flat angles P-C4'-P energy: -16.263 tors. eta vs tors. theta energy: -30.370 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -377.209576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.209576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.236080 (E_RNA) where: Base-Base interactions energy: -257.539 where: short stacking energy: -115.632 Base-Backbone interact. energy: 0.206 local terms energy: -119.902655 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -22.254 flat angles C4'-P-C4' energy: -25.181 flat angles P-C4'-P energy: -19.791 tors. eta vs tors. theta energy: -25.844 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -376.499178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.499178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.512621 (E_RNA) where: Base-Base interactions energy: -249.509 where: short stacking energy: -104.959 Base-Backbone interact. energy: -0.209 local terms energy: -126.794149 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -21.828 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -27.435 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -341.288171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.288171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.384346 (E_RNA) where: Base-Base interactions energy: -232.541 where: short stacking energy: -105.292 Base-Backbone interact. energy: -0.035 local terms energy: -108.808272 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -27.291 flat angles P-C4'-P energy: -12.360 tors. eta vs tors. theta energy: -22.357 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -330.336564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.336564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.636191 (E_RNA) where: Base-Base interactions energy: -223.233 where: short stacking energy: -93.735 Base-Backbone interact. energy: -0.727 local terms energy: -108.538262 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -25.478 flat angles P-C4'-P energy: -15.009 tors. eta vs tors. theta energy: -19.435 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.862 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -299.506560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.506560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.933913 (E_RNA) where: Base-Base interactions energy: -201.115 where: short stacking energy: -82.859 Base-Backbone interact. energy: -0.210 local terms energy: -106.617409 where: bonds (distance) C4'-P energy: -20.316 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -20.657 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -20.284 Dist. restrs. and SS energy: 8.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -310.557722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.557722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.922799 (E_RNA) where: Base-Base interactions energy: -209.701 where: short stacking energy: -88.754 Base-Backbone interact. energy: 0.725 local terms energy: -106.946655 where: bonds (distance) C4'-P energy: -20.535 bonds (distance) P-C4' energy: -16.828 flat angles C4'-P-C4' energy: -20.327 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -31.094 Dist. restrs. and SS energy: 5.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -271.392884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.392884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.703332 (E_RNA) where: Base-Base interactions energy: -187.752 where: short stacking energy: -80.070 Base-Backbone interact. energy: -0.285 local terms energy: -89.666214 where: bonds (distance) C4'-P energy: -23.633 bonds (distance) P-C4' energy: -15.195 flat angles C4'-P-C4' energy: -21.646 flat angles P-C4'-P energy: -16.087 tors. eta vs tors. theta energy: -13.106 Dist. restrs. and SS energy: 6.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -283.015068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.015068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.979928 (E_RNA) where: Base-Base interactions energy: -199.050 where: short stacking energy: -77.502 Base-Backbone interact. energy: -0.529 local terms energy: -86.400851 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -26.178 flat angles C4'-P-C4' energy: -19.973 flat angles P-C4'-P energy: -7.311 tors. eta vs tors. theta energy: -12.146 Dist. restrs. and SS energy: 2.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -262.416099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.416099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.632343 (E_RNA) where: Base-Base interactions energy: -191.428 where: short stacking energy: -83.233 Base-Backbone interact. energy: -0.336 local terms energy: -77.867813 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -19.163 flat angles C4'-P-C4' energy: -18.846 flat angles P-C4'-P energy: -9.181 tors. eta vs tors. theta energy: -10.124 Dist. restrs. and SS energy: 7.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -386.655839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.655839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.704251 (E_RNA) where: Base-Base interactions energy: -258.739 where: short stacking energy: -121.340 Base-Backbone interact. energy: 0.002 local terms energy: -127.967717 where: bonds (distance) C4'-P energy: -27.564 bonds (distance) P-C4' energy: -24.526 flat angles C4'-P-C4' energy: -28.238 flat angles P-C4'-P energy: -18.717 tors. eta vs tors. theta energy: -28.923 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -376.532232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.532232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.633749 (E_RNA) where: Base-Base interactions energy: -248.437 where: short stacking energy: -103.743 Base-Backbone interact. energy: 0.064 local terms energy: -128.260319 where: bonds (distance) C4'-P energy: -28.310 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -27.584 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -26.249 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -345.746483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.746483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.792955 (E_RNA) where: Base-Base interactions energy: -242.774 where: short stacking energy: -106.722 Base-Backbone interact. energy: -0.150 local terms energy: -102.868472 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -21.357 flat angles C4'-P-C4' energy: -23.313 flat angles P-C4'-P energy: -14.354 tors. eta vs tors. theta energy: -19.521 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -350.577945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.577945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.622041 (E_RNA) where: Base-Base interactions energy: -233.487 where: short stacking energy: -91.619 Base-Backbone interact. energy: -0.612 local terms energy: -116.523065 where: bonds (distance) C4'-P energy: -21.218 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -28.419 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -23.740 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -308.060803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.060803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.171377 (E_RNA) where: Base-Base interactions energy: -210.102 where: short stacking energy: -87.769 Base-Backbone interact. energy: -1.097 local terms energy: -97.370824 where: bonds (distance) C4'-P energy: -21.786 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -26.768 flat angles P-C4'-P energy: -9.409 tors. eta vs tors. theta energy: -14.637 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -302.791240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.791240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.062493 (E_RNA) where: Base-Base interactions energy: -200.177 where: short stacking energy: -83.389 Base-Backbone interact. energy: -0.222 local terms energy: -108.748360 where: bonds (distance) C4'-P energy: -24.382 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -26.550 flat angles P-C4'-P energy: -12.149 tors. eta vs tors. theta energy: -20.202 Dist. restrs. and SS energy: 5.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.085 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -311.660358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.660358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.491777 (E_RNA) where: Base-Base interactions energy: -210.749 where: short stacking energy: -89.595 Base-Backbone interact. energy: -0.527 local terms energy: -106.216436 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -21.874 flat angles C4'-P-C4' energy: -21.896 flat angles P-C4'-P energy: -16.475 tors. eta vs tors. theta energy: -22.874 Dist. restrs. and SS energy: 5.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -275.759633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.759633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.693782 (E_RNA) where: Base-Base interactions energy: -189.386 where: short stacking energy: -79.207 Base-Backbone interact. energy: -0.321 local terms energy: -92.986797 where: bonds (distance) C4'-P energy: -12.024 bonds (distance) P-C4' energy: -24.033 flat angles C4'-P-C4' energy: -23.788 flat angles P-C4'-P energy: -18.336 tors. eta vs tors. theta energy: -14.806 Dist. restrs. and SS energy: 6.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -306.621803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.621803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.807893 (E_RNA) where: Base-Base interactions energy: -217.074 where: short stacking energy: -88.901 Base-Backbone interact. energy: -0.220 local terms energy: -89.513734 where: bonds (distance) C4'-P energy: -16.215 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -18.983 flat angles P-C4'-P energy: -12.694 tors. eta vs tors. theta energy: -17.010 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -267.431058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.431058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.647241 (E_RNA) where: Base-Base interactions energy: -189.727 where: short stacking energy: -70.434 Base-Backbone interact. energy: -0.364 local terms energy: -85.556966 where: bonds (distance) C4'-P energy: -22.766 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -21.332 flat angles P-C4'-P energy: -11.148 tors. eta vs tors. theta energy: -6.388 Dist. restrs. and SS energy: 8.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -395.804932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.804932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.904827 (E_RNA) where: Base-Base interactions energy: -269.899 where: short stacking energy: -129.428 Base-Backbone interact. energy: -0.098 local terms energy: -126.625671 where: bonds (distance) C4'-P energy: -26.858 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -25.075 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -30.062 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.718 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -372.971026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.971026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.981439 (E_RNA) where: Base-Base interactions energy: -258.651 where: short stacking energy: -118.444 Base-Backbone interact. energy: 1.450 local terms energy: -115.780918 where: bonds (distance) C4'-P energy: -16.560 bonds (distance) P-C4' energy: -25.495 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: -26.730 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -341.035951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.035951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.526554 (E_RNA) where: Base-Base interactions energy: -231.620 where: short stacking energy: -103.428 Base-Backbone interact. energy: -0.304 local terms energy: -109.602760 where: bonds (distance) C4'-P energy: -17.506 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -25.651 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: -22.599 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -326.421643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.421643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.424334 (E_RNA) where: Base-Base interactions energy: -217.513 where: short stacking energy: -86.869 Base-Backbone interact. energy: -1.166 local terms energy: -109.104887 where: bonds (distance) C4'-P energy: -27.188 bonds (distance) P-C4' energy: -21.448 flat angles C4'-P-C4' energy: -28.381 flat angles P-C4'-P energy: -13.285 tors. eta vs tors. theta energy: -18.803 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.360 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -352.254663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.254663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.515926 (E_RNA) where: Base-Base interactions energy: -238.023 where: short stacking energy: -102.741 Base-Backbone interact. energy: -0.194 local terms energy: -114.299485 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -24.348 flat angles C4'-P-C4' energy: -25.783 flat angles P-C4'-P energy: -15.370 tors. eta vs tors. theta energy: -26.211 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -299.183021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.183021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.874687 (E_RNA) where: Base-Base interactions energy: -206.803 where: short stacking energy: -88.902 Base-Backbone interact. energy: -0.251 local terms energy: -99.820525 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -20.618 flat angles C4'-P-C4' energy: -20.866 flat angles P-C4'-P energy: -15.389 tors. eta vs tors. theta energy: -18.663 Dist. restrs. and SS energy: 7.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -272.557513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.557513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.529156 (E_RNA) where: Base-Base interactions energy: -187.280 where: short stacking energy: -70.185 Base-Backbone interact. energy: -0.092 local terms energy: -97.667520 where: bonds (distance) C4'-P energy: -20.678 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -21.759 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: -12.325 Dist. restrs. and SS energy: 9.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.511 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -297.860648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.860648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.471216 (E_RNA) where: Base-Base interactions energy: -199.811 where: short stacking energy: -78.803 Base-Backbone interact. energy: -0.759 local terms energy: -100.901060 where: bonds (distance) C4'-P energy: -22.859 bonds (distance) P-C4' energy: -25.243 flat angles C4'-P-C4' energy: -21.175 flat angles P-C4'-P energy: -13.062 tors. eta vs tors. theta energy: -18.564 Dist. restrs. and SS energy: 3.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -241.465547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.465547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.287282 (E_RNA) where: Base-Base interactions energy: -169.143 where: short stacking energy: -63.432 Base-Backbone interact. energy: -0.198 local terms energy: -80.946282 where: bonds (distance) C4'-P energy: -20.373 bonds (distance) P-C4' energy: -15.715 flat angles C4'-P-C4' energy: -17.828 flat angles P-C4'-P energy: -18.660 tors. eta vs tors. theta energy: -8.370 Dist. restrs. and SS energy: 8.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -275.160453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.160453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.852729 (E_RNA) where: Base-Base interactions energy: -186.262 where: short stacking energy: -66.754 Base-Backbone interact. energy: -0.055 local terms energy: -94.536155 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -17.039 flat angles C4'-P-C4' energy: -18.627 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: -13.854 Dist. restrs. and SS energy: 5.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -409.312593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.312593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.524335 (E_RNA) where: Base-Base interactions energy: -274.636 where: short stacking energy: -130.689 Base-Backbone interact. energy: -0.135 local terms energy: -134.753226 where: bonds (distance) C4'-P energy: -30.541 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -17.675 tors. eta vs tors. theta energy: -29.000 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -398.838005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.838005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.892615 (E_RNA) where: Base-Base interactions energy: -265.068 where: short stacking energy: -125.399 Base-Backbone interact. energy: 0.289 local terms energy: -134.114161 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -33.806 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -354.888288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.888288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.064308 (E_RNA) where: Base-Base interactions energy: -235.174 where: short stacking energy: -98.686 Base-Backbone interact. energy: -0.191 local terms energy: -119.699410 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -17.560 tors. eta vs tors. theta energy: -23.463 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -310.946050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.946050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.222033 (E_RNA) where: Base-Base interactions energy: -210.012 where: short stacking energy: -90.576 Base-Backbone interact. energy: -1.210 local terms energy: -102.025821 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -22.141 flat angles P-C4'-P energy: -14.310 tors. eta vs tors. theta energy: -16.650 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.025 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -349.895280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.895280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.176181 (E_RNA) where: Base-Base interactions energy: -231.924 where: short stacking energy: -99.552 Base-Backbone interact. energy: 0.253 local terms energy: -118.505009 where: bonds (distance) C4'-P energy: -19.935 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -23.571 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -27.461 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -296.650431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.650431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.675044 (E_RNA) where: Base-Base interactions energy: -210.317 where: short stacking energy: -80.773 Base-Backbone interact. energy: -0.367 local terms energy: -93.990478 where: bonds (distance) C4'-P energy: -19.706 bonds (distance) P-C4' energy: -13.894 flat angles C4'-P-C4' energy: -26.583 flat angles P-C4'-P energy: -16.368 tors. eta vs tors. theta energy: -17.439 Dist. restrs. and SS energy: 8.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -298.899912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.899912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.329569 (E_RNA) where: Base-Base interactions energy: -204.494 where: short stacking energy: -83.335 Base-Backbone interact. energy: -0.150 local terms energy: -97.685964 where: bonds (distance) C4'-P energy: -17.160 bonds (distance) P-C4' energy: -20.503 flat angles C4'-P-C4' energy: -24.012 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -18.088 Dist. restrs. and SS energy: 3.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -268.101341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.101341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.441678 (E_RNA) where: Base-Base interactions energy: -188.762 where: short stacking energy: -74.635 Base-Backbone interact. energy: -0.153 local terms energy: -93.098241 where: bonds (distance) C4'-P energy: -26.242 bonds (distance) P-C4' energy: -21.483 flat angles C4'-P-C4' energy: -19.557 flat angles P-C4'-P energy: -14.016 tors. eta vs tors. theta energy: -11.801 Dist. restrs. and SS energy: 11.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.572 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -265.484623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.484623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.546499 (E_RNA) where: Base-Base interactions energy: -191.390 where: short stacking energy: -68.910 Base-Backbone interact. energy: -1.482 local terms energy: -78.674582 where: bonds (distance) C4'-P energy: -16.751 bonds (distance) P-C4' energy: -22.103 flat angles C4'-P-C4' energy: -12.908 flat angles P-C4'-P energy: -11.975 tors. eta vs tors. theta energy: -14.938 Dist. restrs. and SS energy: 6.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -237.674916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.674916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.225263 (E_RNA) where: Base-Base interactions energy: -171.600 where: short stacking energy: -66.767 Base-Backbone interact. energy: 5.034 local terms energy: -78.658858 where: bonds (distance) C4'-P energy: -17.088 bonds (distance) P-C4' energy: -23.066 flat angles C4'-P-C4' energy: -12.988 flat angles P-C4'-P energy: -10.385 tors. eta vs tors. theta energy: -15.131 Dist. restrs. and SS energy: 7.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -404.155938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.155938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.184880 (E_RNA) where: Base-Base interactions energy: -267.730 where: short stacking energy: -126.509 Base-Backbone interact. energy: -0.100 local terms energy: -136.364527 where: bonds (distance) C4'-P energy: -28.047 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -20.014 tors. eta vs tors. theta energy: -30.176 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -390.403821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.403821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.433402 (E_RNA) where: Base-Base interactions energy: -255.181 where: short stacking energy: -121.157 Base-Backbone interact. energy: -0.161 local terms energy: -135.091480 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -31.601 flat angles C4'-P-C4' energy: -23.883 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -33.648 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -358.339070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.339070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.671740 (E_RNA) where: Base-Base interactions energy: -238.937 where: short stacking energy: -103.896 Base-Backbone interact. energy: 0.546 local terms energy: -120.280811 where: bonds (distance) C4'-P energy: -22.303 bonds (distance) P-C4' energy: -26.538 flat angles C4'-P-C4' energy: -29.403 flat angles P-C4'-P energy: -17.623 tors. eta vs tors. theta energy: -24.415 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -356.223626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.223626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.436917 (E_RNA) where: Base-Base interactions energy: -239.277 where: short stacking energy: -103.073 Base-Backbone interact. energy: -0.760 local terms energy: -116.400099 where: bonds (distance) C4'-P energy: -25.996 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -24.610 flat angles P-C4'-P energy: -14.867 tors. eta vs tors. theta energy: -24.440 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -311.744821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.744821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.935334 (E_RNA) where: Base-Base interactions energy: -217.023 where: short stacking energy: -92.430 Base-Backbone interact. energy: -0.656 local terms energy: -95.995028 where: bonds (distance) C4'-P energy: -17.600 bonds (distance) P-C4' energy: -22.535 flat angles C4'-P-C4' energy: -18.434 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -20.243 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.739 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -305.020266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.020266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.342206 (E_RNA) where: Base-Base interactions energy: -212.759 where: short stacking energy: -92.245 Base-Backbone interact. energy: -0.270 local terms energy: -101.313310 where: bonds (distance) C4'-P energy: -18.892 bonds (distance) P-C4' energy: -23.641 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -15.561 tors. eta vs tors. theta energy: -16.511 Dist. restrs. and SS energy: 9.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -301.212187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.212187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.754476 (E_RNA) where: Base-Base interactions energy: -196.471 where: short stacking energy: -76.137 Base-Backbone interact. energy: -0.307 local terms energy: -104.976520 where: bonds (distance) C4'-P energy: -24.547 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -19.018 flat angles P-C4'-P energy: -16.671 tors. eta vs tors. theta energy: -18.176 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -291.628304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.628304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.403179 (E_RNA) where: Base-Base interactions energy: -211.987 where: short stacking energy: -95.990 Base-Backbone interact. energy: -0.787 local terms energy: -83.628791 where: bonds (distance) C4'-P energy: -14.693 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -20.201 flat angles P-C4'-P energy: -10.391 tors. eta vs tors. theta energy: -16.478 Dist. restrs. and SS energy: 4.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -246.068993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.068993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.696834 (E_RNA) where: Base-Base interactions energy: -184.131 where: short stacking energy: -72.554 Base-Backbone interact. energy: -0.151 local terms energy: -76.561496 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -21.306 flat angles C4'-P-C4' energy: -13.594 flat angles P-C4'-P energy: -6.995 tors. eta vs tors. theta energy: -12.391 Dist. restrs. and SS energy: 10.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.147 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -243.759323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.759323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.819914 (E_RNA) where: Base-Base interactions energy: -171.750 where: short stacking energy: -71.022 Base-Backbone interact. energy: 0.548 local terms energy: -80.617653 where: bonds (distance) C4'-P energy: -17.967 bonds (distance) P-C4' energy: -20.225 flat angles C4'-P-C4' energy: -19.971 flat angles P-C4'-P energy: -11.142 tors. eta vs tors. theta energy: -11.312 Dist. restrs. and SS energy: 8.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -402.169051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.169051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.231439 (E_RNA) where: Base-Base interactions energy: -269.154 where: short stacking energy: -124.723 Base-Backbone interact. energy: -0.118 local terms energy: -132.968475 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -18.648 tors. eta vs tors. theta energy: -29.797 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -394.566905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.566905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.690351 (E_RNA) where: Base-Base interactions energy: -272.536 where: short stacking energy: -127.160 Base-Backbone interact. energy: -0.177 local terms energy: -121.977560 where: bonds (distance) C4'-P energy: -20.833 bonds (distance) P-C4' energy: -24.878 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -16.151 tors. eta vs tors. theta energy: -31.147 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -360.730818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.730818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.768861 (E_RNA) where: Base-Base interactions energy: -244.512 where: short stacking energy: -103.844 Base-Backbone interact. energy: 0.990 local terms energy: -117.246957 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -26.528 flat angles C4'-P-C4' energy: -22.497 flat angles P-C4'-P energy: -15.548 tors. eta vs tors. theta energy: -28.773 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -347.981591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.981591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.340955 (E_RNA) where: Base-Base interactions energy: -231.690 where: short stacking energy: -100.697 Base-Backbone interact. energy: -0.831 local terms energy: -115.819076 where: bonds (distance) C4'-P energy: -19.377 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -28.175 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -23.184 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -305.056597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.056597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.042925 (E_RNA) where: Base-Base interactions energy: -206.833 where: short stacking energy: -89.206 Base-Backbone interact. energy: -0.326 local terms energy: -103.883891 where: bonds (distance) C4'-P energy: -18.783 bonds (distance) P-C4' energy: -29.520 flat angles C4'-P-C4' energy: -25.348 flat angles P-C4'-P energy: -13.112 tors. eta vs tors. theta energy: -17.120 Dist. restrs. and SS energy: 5.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -319.012095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.012095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.337898 (E_RNA) where: Base-Base interactions energy: -221.075 where: short stacking energy: -91.900 Base-Backbone interact. energy: -1.040 local terms energy: -98.477972 where: bonds (distance) C4'-P energy: -18.102 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -20.609 flat angles P-C4'-P energy: -14.848 tors. eta vs tors. theta energy: -16.731 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.255 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -290.800623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.800623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.103328 (E_RNA) where: Base-Base interactions energy: -199.342 where: short stacking energy: -78.182 Base-Backbone interact. energy: 0.905 local terms energy: -99.666898 where: bonds (distance) C4'-P energy: -24.304 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -22.264 flat angles P-C4'-P energy: -16.563 tors. eta vs tors. theta energy: -14.092 Dist. restrs. and SS energy: 7.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -287.440338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.440338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.796972 (E_RNA) where: Base-Base interactions energy: -193.118 where: short stacking energy: -83.481 Base-Backbone interact. energy: -0.698 local terms energy: -93.981167 where: bonds (distance) C4'-P energy: -13.300 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -21.153 flat angles P-C4'-P energy: -10.805 tors. eta vs tors. theta energy: -21.391 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -260.762876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.762876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.478007 (E_RNA) where: Base-Base interactions energy: -186.412 where: short stacking energy: -76.962 Base-Backbone interact. energy: 1.231 local terms energy: -82.296846 where: bonds (distance) C4'-P energy: -15.416 bonds (distance) P-C4' energy: -21.657 flat angles C4'-P-C4' energy: -11.552 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -11.477 Dist. restrs. and SS energy: 6.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -241.153447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.153447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.857718 (E_RNA) where: Base-Base interactions energy: -171.335 where: short stacking energy: -66.983 Base-Backbone interact. energy: -0.440 local terms energy: -84.025980 where: bonds (distance) C4'-P energy: -20.427 bonds (distance) P-C4' energy: -20.175 flat angles C4'-P-C4' energy: -20.846 flat angles P-C4'-P energy: -19.167 tors. eta vs tors. theta energy: -3.411 Dist. restrs. and SS energy: 12.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.943 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -387.038267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.038267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.160902 (E_RNA) where: Base-Base interactions energy: -258.827 where: short stacking energy: -119.329 Base-Backbone interact. energy: -0.279 local terms energy: -128.054747 where: bonds (distance) C4'-P energy: -25.781 bonds (distance) P-C4' energy: -29.582 flat angles C4'-P-C4' energy: -28.224 flat angles P-C4'-P energy: -12.989 tors. eta vs tors. theta energy: -31.478 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -394.064249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.064249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.188645 (E_RNA) where: Base-Base interactions energy: -267.055 where: short stacking energy: -121.768 Base-Backbone interact. energy: -0.654 local terms energy: -126.479103 where: bonds (distance) C4'-P energy: -23.670 bonds (distance) P-C4' energy: -28.874 flat angles C4'-P-C4' energy: -24.178 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -29.972 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -377.342230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.342230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.352954 (E_RNA) where: Base-Base interactions energy: -252.787 where: short stacking energy: -112.007 Base-Backbone interact. energy: -0.066 local terms energy: -124.500297 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -22.964 flat angles C4'-P-C4' energy: -25.313 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -31.292 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -318.896147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.896147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.492718 (E_RNA) where: Base-Base interactions energy: -218.599 where: short stacking energy: -90.919 Base-Backbone interact. energy: -0.402 local terms energy: -106.492085 where: bonds (distance) C4'-P energy: -22.763 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -22.682 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -17.047 Dist. restrs. and SS energy: 6.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -361.778051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.778051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.037571 (E_RNA) where: Base-Base interactions energy: -255.559 where: short stacking energy: -109.165 Base-Backbone interact. energy: -0.671 local terms energy: -105.807159 where: bonds (distance) C4'-P energy: -19.385 bonds (distance) P-C4' energy: -22.683 flat angles C4'-P-C4' energy: -27.986 flat angles P-C4'-P energy: -12.786 tors. eta vs tors. theta energy: -22.967 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -330.333387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.333387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.553775 (E_RNA) where: Base-Base interactions energy: -232.251 where: short stacking energy: -96.637 Base-Backbone interact. energy: -1.596 local terms energy: -98.063063 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -20.731 flat angles C4'-P-C4' energy: -26.913 flat angles P-C4'-P energy: -10.102 tors. eta vs tors. theta energy: -20.421 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.356 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -289.941701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.941701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.618366 (E_RNA) where: Base-Base interactions energy: -209.196 where: short stacking energy: -92.711 Base-Backbone interact. energy: 0.175 local terms energy: -87.597777 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -22.650 flat angles C4'-P-C4' energy: -19.945 flat angles P-C4'-P energy: -14.077 tors. eta vs tors. theta energy: -11.640 Dist. restrs. and SS energy: 6.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -296.682795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.682795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.149610 (E_RNA) where: Base-Base interactions energy: -196.345 where: short stacking energy: -82.106 Base-Backbone interact. energy: -0.947 local terms energy: -103.856930 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -18.479 flat angles C4'-P-C4' energy: -26.782 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -17.102 Dist. restrs. and SS energy: 4.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -253.500547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.500547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.286581 (E_RNA) where: Base-Base interactions energy: -177.958 where: short stacking energy: -73.066 Base-Backbone interact. energy: -0.427 local terms energy: -80.901088 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -22.361 flat angles C4'-P-C4' energy: -11.335 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -5.567 Dist. restrs. and SS energy: 5.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -240.300179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.300179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.419380 (E_RNA) where: Base-Base interactions energy: -180.228 where: short stacking energy: -69.351 Base-Backbone interact. energy: -0.160 local terms energy: -67.505296 where: bonds (distance) C4'-P energy: -15.178 bonds (distance) P-C4' energy: -15.013 flat angles C4'-P-C4' energy: -21.860 flat angles P-C4'-P energy: -11.042 tors. eta vs tors. theta energy: -4.412 Dist. restrs. and SS energy: 6.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.474 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -389.422774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.422774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.473295 (E_RNA) where: Base-Base interactions energy: -257.890 where: short stacking energy: -115.299 Base-Backbone interact. energy: -0.086 local terms energy: -131.497158 where: bonds (distance) C4'-P energy: -23.012 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -26.203 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -29.461 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -363.053529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.053529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.053529 (E_RNA) where: Base-Base interactions energy: -246.776 where: short stacking energy: -109.436 Base-Backbone interact. energy: -0.022 local terms energy: -116.255216 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -18.191 flat angles C4'-P-C4' energy: -27.574 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -28.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -370.833466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.833466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.042115 (E_RNA) where: Base-Base interactions energy: -248.297 where: short stacking energy: -115.438 Base-Backbone interact. energy: -0.435 local terms energy: -122.310053 where: bonds (distance) C4'-P energy: -18.806 bonds (distance) P-C4' energy: -27.429 flat angles C4'-P-C4' energy: -23.228 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -31.942 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -332.324423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.324423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.057463 (E_RNA) where: Base-Base interactions energy: -223.567 where: short stacking energy: -90.506 Base-Backbone interact. energy: -0.526 local terms energy: -113.964619 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -27.146 flat angles C4'-P-C4' energy: -25.687 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -16.378 Dist. restrs. and SS energy: 5.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -330.750038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.750038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.050672 (E_RNA) where: Base-Base interactions energy: -219.940 where: short stacking energy: -87.851 Base-Backbone interact. energy: -1.562 local terms energy: -110.497555 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -22.847 flat angles P-C4'-P energy: -16.303 tors. eta vs tors. theta energy: -19.920 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.949 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -328.079763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.079763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.016696 (E_RNA) where: Base-Base interactions energy: -226.149 where: short stacking energy: -98.141 Base-Backbone interact. energy: -0.354 local terms energy: -102.513412 where: bonds (distance) C4'-P energy: -20.249 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -22.837 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -13.795 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -313.968473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.968473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.743249 (E_RNA) where: Base-Base interactions energy: -214.253 where: short stacking energy: -93.860 Base-Backbone interact. energy: -0.397 local terms energy: -101.093191 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -18.021 flat angles C4'-P-C4' energy: -24.260 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -19.275 Dist. restrs. and SS energy: 1.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -294.030520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.030520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.652502 (E_RNA) where: Base-Base interactions energy: -207.397 where: short stacking energy: -83.177 Base-Backbone interact. energy: 4.224 local terms energy: -97.479363 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -21.482 flat angles C4'-P-C4' energy: -23.871 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -13.630 Dist. restrs. and SS energy: 6.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -257.036174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.036174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.331258 (E_RNA) where: Base-Base interactions energy: -186.456 where: short stacking energy: -73.769 Base-Backbone interact. energy: -0.685 local terms energy: -81.136210 where: bonds (distance) C4'-P energy: -19.485 bonds (distance) P-C4' energy: -20.268 flat angles C4'-P-C4' energy: -24.858 flat angles P-C4'-P energy: -9.147 tors. eta vs tors. theta energy: -7.378 Dist. restrs. and SS energy: 9.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.945 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -248.078705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.078705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.561396 (E_RNA) where: Base-Base interactions energy: -170.111 where: short stacking energy: -62.042 Base-Backbone interact. energy: -0.409 local terms energy: -88.041798 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -14.968 flat angles C4'-P-C4' energy: -22.360 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -8.114 Dist. restrs. and SS energy: 10.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -398.865502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.865502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.941988 (E_RNA) where: Base-Base interactions energy: -269.625 where: short stacking energy: -125.169 Base-Backbone interact. energy: -0.094 local terms energy: -129.222639 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -25.846 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -31.597 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -382.942726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.942726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.120639 (E_RNA) where: Base-Base interactions energy: -261.962 where: short stacking energy: -115.785 Base-Backbone interact. energy: -0.073 local terms energy: -121.084790 where: bonds (distance) C4'-P energy: -19.972 bonds (distance) P-C4' energy: -26.488 flat angles C4'-P-C4' energy: -27.520 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -28.294 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -361.778140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.778140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.932453 (E_RNA) where: Base-Base interactions energy: -246.070 where: short stacking energy: -107.329 Base-Backbone interact. energy: 1.678 local terms energy: -117.712213 where: bonds (distance) C4'-P energy: -17.504 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -25.973 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -26.404 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -340.582823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.582823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.664902 (E_RNA) where: Base-Base interactions energy: -225.954 where: short stacking energy: -102.174 Base-Backbone interact. energy: -0.678 local terms energy: -115.418341 where: bonds (distance) C4'-P energy: -27.474 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -21.967 flat angles P-C4'-P energy: -16.664 tors. eta vs tors. theta energy: -23.783 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.386 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -319.959043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.959043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.840295 (E_RNA) where: Base-Base interactions energy: -221.452 where: short stacking energy: -89.627 Base-Backbone interact. energy: 0.947 local terms energy: -106.335267 where: bonds (distance) C4'-P energy: -19.903 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -20.194 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -22.008 Dist. restrs. and SS energy: 6.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -337.032802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.032802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.224568 (E_RNA) where: Base-Base interactions energy: -221.891 where: short stacking energy: -89.784 Base-Backbone interact. energy: -0.313 local terms energy: -115.020070 where: bonds (distance) C4'-P energy: -27.022 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -23.736 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: -24.569 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -329.901054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.901054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.688689 (E_RNA) where: Base-Base interactions energy: -229.568 where: short stacking energy: -97.560 Base-Backbone interact. energy: -0.038 local terms energy: -101.083168 where: bonds (distance) C4'-P energy: -21.112 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -24.022 flat angles P-C4'-P energy: -13.728 tors. eta vs tors. theta energy: -19.229 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -274.994966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.994966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.924841 (E_RNA) where: Base-Base interactions energy: -197.925 where: short stacking energy: -81.975 Base-Backbone interact. energy: 0.650 local terms energy: -89.090550 where: bonds (distance) C4'-P energy: -23.649 bonds (distance) P-C4' energy: -21.543 flat angles C4'-P-C4' energy: -17.793 flat angles P-C4'-P energy: -13.611 tors. eta vs tors. theta energy: -12.495 Dist. restrs. and SS energy: 8.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.441 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -277.259239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.259239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.884205 (E_RNA) where: Base-Base interactions energy: -192.409 where: short stacking energy: -75.504 Base-Backbone interact. energy: -0.278 local terms energy: -92.197145 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -22.378 flat angles C4'-P-C4' energy: -19.257 flat angles P-C4'-P energy: -16.941 tors. eta vs tors. theta energy: -10.487 Dist. restrs. and SS energy: 7.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -272.772727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.772727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.993256 (E_RNA) where: Base-Base interactions energy: -177.188 where: short stacking energy: -74.660 Base-Backbone interact. energy: -0.076 local terms energy: -103.728794 where: bonds (distance) C4'-P energy: -21.407 bonds (distance) P-C4' energy: -22.497 flat angles C4'-P-C4' energy: -26.779 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -11.742 Dist. restrs. and SS energy: 8.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -381.319086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.319086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.591423 (E_RNA) where: Base-Base interactions energy: -256.520 where: short stacking energy: -114.588 Base-Backbone interact. energy: -0.535 local terms energy: -124.536830 where: bonds (distance) C4'-P energy: -27.665 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -27.874 flat angles P-C4'-P energy: -15.685 tors. eta vs tors. theta energy: -25.943 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -378.621655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.621655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.637816 (E_RNA) where: Base-Base interactions energy: -251.105 where: short stacking energy: -111.948 Base-Backbone interact. energy: -0.362 local terms energy: -127.170258 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -27.859 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -23.961 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -342.961272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.961272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.072940 (E_RNA) where: Base-Base interactions energy: -231.151 where: short stacking energy: -105.371 Base-Backbone interact. energy: -0.707 local terms energy: -113.042768 where: bonds (distance) C4'-P energy: -14.905 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -29.056 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -23.656 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.828 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -361.475580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.475580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.670374 (E_RNA) where: Base-Base interactions energy: -256.079 where: short stacking energy: -124.701 Base-Backbone interact. energy: -1.322 local terms energy: -104.304612 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -17.607 flat angles C4'-P-C4' energy: -22.884 flat angles P-C4'-P energy: -14.128 tors. eta vs tors. theta energy: -28.588 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -347.278626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.278626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.526033 (E_RNA) where: Base-Base interactions energy: -241.911 where: short stacking energy: -105.697 Base-Backbone interact. energy: -0.956 local terms energy: -104.659143 where: bonds (distance) C4'-P energy: -18.284 bonds (distance) P-C4' energy: -19.505 flat angles C4'-P-C4' energy: -25.945 flat angles P-C4'-P energy: -14.875 tors. eta vs tors. theta energy: -26.049 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -300.173152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.173152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.002493 (E_RNA) where: Base-Base interactions energy: -208.245 where: short stacking energy: -90.444 Base-Backbone interact. energy: -1.201 local terms energy: -96.556901 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -23.101 flat angles C4'-P-C4' energy: -20.963 flat angles P-C4'-P energy: -12.286 tors. eta vs tors. theta energy: -17.827 Dist. restrs. and SS energy: 5.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -327.356793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.356793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.965028 (E_RNA) where: Base-Base interactions energy: -222.207 where: short stacking energy: -97.259 Base-Backbone interact. energy: 0.158 local terms energy: -105.915667 where: bonds (distance) C4'-P energy: -20.230 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -25.964 flat angles P-C4'-P energy: -15.600 tors. eta vs tors. theta energy: -22.489 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -273.461570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.461570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.632010 (E_RNA) where: Base-Base interactions energy: -196.199 where: short stacking energy: -79.703 Base-Backbone interact. energy: 0.640 local terms energy: -86.809506 where: bonds (distance) C4'-P energy: -18.863 bonds (distance) P-C4' energy: -20.890 flat angles C4'-P-C4' energy: -17.685 flat angles P-C4'-P energy: -18.670 tors. eta vs tors. theta energy: -10.701 Dist. restrs. and SS energy: 8.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.737 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -242.413001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.413001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.206276 (E_RNA) where: Base-Base interactions energy: -166.117 where: short stacking energy: -72.269 Base-Backbone interact. energy: -0.322 local terms energy: -88.767156 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -14.087 flat angles P-C4'-P energy: -12.870 tors. eta vs tors. theta energy: -12.968 Dist. restrs. and SS energy: 12.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -286.440366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.440366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.945946 (E_RNA) where: Base-Base interactions energy: -200.092 where: short stacking energy: -77.882 Base-Backbone interact. energy: -0.058 local terms energy: -92.796147 where: bonds (distance) C4'-P energy: -14.613 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -23.656 flat angles P-C4'-P energy: -11.953 tors. eta vs tors. theta energy: -15.874 Dist. restrs. and SS energy: 6.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -389.080453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.080453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.144562 (E_RNA) where: Base-Base interactions energy: -250.992 where: short stacking energy: -116.562 Base-Backbone interact. energy: -0.114 local terms energy: -138.038980 where: bonds (distance) C4'-P energy: -27.276 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -34.602 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -374.556787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.556787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.611163 (E_RNA) where: Base-Base interactions energy: -258.617 where: short stacking energy: -105.504 Base-Backbone interact. energy: 0.399 local terms energy: -116.393771 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -18.867 flat angles C4'-P-C4' energy: -25.827 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: -24.536 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -342.084339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.084339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.444614 (E_RNA) where: Base-Base interactions energy: -235.163 where: short stacking energy: -100.627 Base-Backbone interact. energy: -0.695 local terms energy: -107.085177 where: bonds (distance) C4'-P energy: -17.769 bonds (distance) P-C4' energy: -25.859 flat angles C4'-P-C4' energy: -26.073 flat angles P-C4'-P energy: -15.398 tors. eta vs tors. theta energy: -21.986 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -363.095854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.095854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.454247 (E_RNA) where: Base-Base interactions energy: -237.913 where: short stacking energy: -112.912 Base-Backbone interact. energy: 0.802 local terms energy: -126.343026 where: bonds (distance) C4'-P energy: -23.624 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -31.521 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -25.974 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -358.798832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.798832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.804383 (E_RNA) where: Base-Base interactions energy: -237.510 where: short stacking energy: -100.846 Base-Backbone interact. energy: -0.491 local terms energy: -121.039433 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -26.429 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -24.605 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -324.598011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.598011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.171208 (E_RNA) where: Base-Base interactions energy: -215.774 where: short stacking energy: -93.958 Base-Backbone interact. energy: -0.441 local terms energy: -108.956891 where: bonds (distance) C4'-P energy: -19.490 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -23.354 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -22.470 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -313.120543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.120543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.615474 (E_RNA) where: Base-Base interactions energy: -224.947 where: short stacking energy: -93.681 Base-Backbone interact. energy: -0.329 local terms energy: -94.340303 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -17.558 flat angles C4'-P-C4' energy: -22.030 flat angles P-C4'-P energy: -11.538 tors. eta vs tors. theta energy: -20.661 Dist. restrs. and SS energy: 6.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -295.344642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.344642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.070549 (E_RNA) where: Base-Base interactions energy: -207.375 where: short stacking energy: -90.072 Base-Backbone interact. energy: 3.121 local terms energy: -99.365970 where: bonds (distance) C4'-P energy: -19.818 bonds (distance) P-C4' energy: -18.628 flat angles C4'-P-C4' energy: -23.017 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -13.706 Dist. restrs. and SS energy: 7.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.550 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -255.340002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.340002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.187461 (E_RNA) where: Base-Base interactions energy: -176.942 where: short stacking energy: -74.996 Base-Backbone interact. energy: -0.205 local terms energy: -89.040684 where: bonds (distance) C4'-P energy: -19.474 bonds (distance) P-C4' energy: -18.075 flat angles C4'-P-C4' energy: -23.156 flat angles P-C4'-P energy: -16.007 tors. eta vs tors. theta energy: -12.328 Dist. restrs. and SS energy: 10.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -284.452565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.452565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.904662 (E_RNA) where: Base-Base interactions energy: -199.505 where: short stacking energy: -79.047 Base-Backbone interact. energy: 0.118 local terms energy: -90.517810 where: bonds (distance) C4'-P energy: -21.077 bonds (distance) P-C4' energy: -18.320 flat angles C4'-P-C4' energy: -22.850 flat angles P-C4'-P energy: -13.879 tors. eta vs tors. theta energy: -14.391 Dist. restrs. and SS energy: 5.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -398.446471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.446471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.619673 (E_RNA) where: Base-Base interactions energy: -268.664 where: short stacking energy: -122.850 Base-Backbone interact. energy: -0.029 local terms energy: -129.926766 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -20.317 flat angles C4'-P-C4' energy: -27.576 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -33.378 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -375.000358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.000358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.067329 (E_RNA) where: Base-Base interactions energy: -253.992 where: short stacking energy: -105.629 Base-Backbone interact. energy: -0.177 local terms energy: -120.898201 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -26.409 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -22.350 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -364.901565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.901565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.053214 (E_RNA) where: Base-Base interactions energy: -248.778 where: short stacking energy: -111.238 Base-Backbone interact. energy: -0.627 local terms energy: -115.647849 where: bonds (distance) C4'-P energy: -19.494 bonds (distance) P-C4' energy: -22.743 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -17.826 tors. eta vs tors. theta energy: -27.451 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -336.388585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.388585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.538844 (E_RNA) where: Base-Base interactions energy: -231.779 where: short stacking energy: -105.376 Base-Backbone interact. energy: 0.662 local terms energy: -107.006710 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -18.353 flat angles C4'-P-C4' energy: -23.303 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -23.508 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.585 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -352.994763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.994763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.099236 (E_RNA) where: Base-Base interactions energy: -241.748 where: short stacking energy: -112.454 Base-Backbone interact. energy: 1.589 local terms energy: -113.002724 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -18.104 flat angles C4'-P-C4' energy: -22.305 flat angles P-C4'-P energy: -17.119 tors. eta vs tors. theta energy: -31.321 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -327.081320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.081320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.181574 (E_RNA) where: Base-Base interactions energy: -229.280 where: short stacking energy: -96.219 Base-Backbone interact. energy: -0.804 local terms energy: -97.097768 where: bonds (distance) C4'-P energy: -27.284 bonds (distance) P-C4' energy: -17.165 flat angles C4'-P-C4' energy: -21.362 flat angles P-C4'-P energy: -10.767 tors. eta vs tors. theta energy: -20.520 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -308.685910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.685910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.977249 (E_RNA) where: Base-Base interactions energy: -215.135 where: short stacking energy: -89.881 Base-Backbone interact. energy: -1.056 local terms energy: -99.785897 where: bonds (distance) C4'-P energy: -21.517 bonds (distance) P-C4' energy: -20.176 flat angles C4'-P-C4' energy: -20.323 flat angles P-C4'-P energy: -12.174 tors. eta vs tors. theta energy: -25.596 Dist. restrs. and SS energy: 7.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -279.195633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.195633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.693638 (E_RNA) where: Base-Base interactions energy: -201.641 where: short stacking energy: -84.991 Base-Backbone interact. energy: 1.273 local terms energy: -88.487057 where: bonds (distance) C4'-P energy: -15.186 bonds (distance) P-C4' energy: -23.314 flat angles C4'-P-C4' energy: -20.499 flat angles P-C4'-P energy: -14.516 tors. eta vs tors. theta energy: -14.972 Dist. restrs. and SS energy: 8.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.161 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -279.020671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.020671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.706877 (E_RNA) where: Base-Base interactions energy: -197.662 where: short stacking energy: -82.027 Base-Backbone interact. energy: 2.355 local terms energy: -91.399968 where: bonds (distance) C4'-P energy: -12.999 bonds (distance) P-C4' energy: -24.559 flat angles C4'-P-C4' energy: -21.032 flat angles P-C4'-P energy: -14.283 tors. eta vs tors. theta energy: -18.527 Dist. restrs. and SS energy: 7.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -264.101361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.101361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.064291 (E_RNA) where: Base-Base interactions energy: -179.171 where: short stacking energy: -73.022 Base-Backbone interact. energy: 0.433 local terms energy: -93.326115 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -20.152 flat angles C4'-P-C4' energy: -18.759 flat angles P-C4'-P energy: -17.339 tors. eta vs tors. theta energy: -8.539 Dist. restrs. and SS energy: 7.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -400.264893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.264893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.272561 (E_RNA) where: Base-Base interactions energy: -272.823 where: short stacking energy: -125.182 Base-Backbone interact. energy: -0.002 local terms energy: -127.448508 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -21.435 flat angles C4'-P-C4' energy: -25.174 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -36.759 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -386.127830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.127830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.157700 (E_RNA) where: Base-Base interactions energy: -265.371 where: short stacking energy: -126.178 Base-Backbone interact. energy: -0.179 local terms energy: -120.606994 where: bonds (distance) C4'-P energy: -25.753 bonds (distance) P-C4' energy: -20.026 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -17.683 tors. eta vs tors. theta energy: -26.497 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -350.662498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.662498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.853595 (E_RNA) where: Base-Base interactions energy: -238.590 where: short stacking energy: -101.494 Base-Backbone interact. energy: -0.583 local terms energy: -111.681178 where: bonds (distance) C4'-P energy: -19.989 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -26.386 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -20.822 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -373.009625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.009625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.027212 (E_RNA) where: Base-Base interactions energy: -258.673 where: short stacking energy: -123.100 Base-Backbone interact. energy: -0.449 local terms energy: -113.904449 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -22.092 flat angles C4'-P-C4' energy: -26.532 flat angles P-C4'-P energy: -11.953 tors. eta vs tors. theta energy: -30.402 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -321.740743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.740743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.322789 (E_RNA) where: Base-Base interactions energy: -219.372 where: short stacking energy: -92.805 Base-Backbone interact. energy: -1.192 local terms energy: -105.578673 where: bonds (distance) C4'-P energy: -21.856 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -17.616 flat angles P-C4'-P energy: -15.022 tors. eta vs tors. theta energy: -21.365 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.819 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -345.091982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.091982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.250913 (E_RNA) where: Base-Base interactions energy: -229.396 where: short stacking energy: -94.025 Base-Backbone interact. energy: -0.448 local terms energy: -115.407072 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -31.268 flat angles C4'-P-C4' energy: -23.724 flat angles P-C4'-P energy: -16.872 tors. eta vs tors. theta energy: -20.081 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -335.524399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.524399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.547581 (E_RNA) where: Base-Base interactions energy: -228.771 where: short stacking energy: -89.097 Base-Backbone interact. energy: -0.385 local terms energy: -112.391885 where: bonds (distance) C4'-P energy: -19.422 bonds (distance) P-C4' energy: -26.065 flat angles C4'-P-C4' energy: -25.077 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -20.001 Dist. restrs. and SS energy: 6.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -292.196723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.196723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.279516 (E_RNA) where: Base-Base interactions energy: -199.458 where: short stacking energy: -82.177 Base-Backbone interact. energy: -1.047 local terms energy: -98.774158 where: bonds (distance) C4'-P energy: -21.195 bonds (distance) P-C4' energy: -17.911 flat angles C4'-P-C4' energy: -27.259 flat angles P-C4'-P energy: -12.950 tors. eta vs tors. theta energy: -19.459 Dist. restrs. and SS energy: 7.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -287.512955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.512955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.826384 (E_RNA) where: Base-Base interactions energy: -201.961 where: short stacking energy: -88.796 Base-Backbone interact. energy: -0.712 local terms energy: -94.186513 where: bonds (distance) C4'-P energy: -18.106 bonds (distance) P-C4' energy: -23.208 flat angles C4'-P-C4' energy: -20.256 flat angles P-C4'-P energy: -16.137 tors. eta vs tors. theta energy: -16.479 Dist. restrs. and SS energy: 7.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.033 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -296.436270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.436270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.479315 (E_RNA) where: Base-Base interactions energy: -204.750 where: short stacking energy: -96.874 Base-Backbone interact. energy: -0.264 local terms energy: -99.465206 where: bonds (distance) C4'-P energy: -19.199 bonds (distance) P-C4' energy: -19.534 flat angles C4'-P-C4' energy: -19.706 flat angles P-C4'-P energy: -17.385 tors. eta vs tors. theta energy: -23.642 Dist. restrs. and SS energy: 8.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -373.509488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.509488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.556720 (E_RNA) where: Base-Base interactions energy: -248.412 where: short stacking energy: -112.797 Base-Backbone interact. energy: -0.275 local terms energy: -124.868810 where: bonds (distance) C4'-P energy: -27.664 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -23.627 flat angles P-C4'-P energy: -17.822 tors. eta vs tors. theta energy: -28.057 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -386.219760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.219760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.291540 (E_RNA) where: Base-Base interactions energy: -257.971 where: short stacking energy: -125.454 Base-Backbone interact. energy: -0.001 local terms energy: -128.320030 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -21.632 flat angles P-C4'-P energy: -19.116 tors. eta vs tors. theta energy: -33.736 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -376.034914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.034914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.190125 (E_RNA) where: Base-Base interactions energy: -249.445 where: short stacking energy: -119.178 Base-Backbone interact. energy: -0.204 local terms energy: -126.862242 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -15.473 tors. eta vs tors. theta energy: -31.517 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -344.528048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.528048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.528048 (E_RNA) where: Base-Base interactions energy: -237.335 where: short stacking energy: -95.245 Base-Backbone interact. energy: -0.704 local terms energy: -106.488849 where: bonds (distance) C4'-P energy: -18.806 bonds (distance) P-C4' energy: -23.002 flat angles C4'-P-C4' energy: -25.874 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -19.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -334.780737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.780737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.943749 (E_RNA) where: Base-Base interactions energy: -230.810 where: short stacking energy: -104.706 Base-Backbone interact. energy: -0.323 local terms energy: -104.811321 where: bonds (distance) C4'-P energy: -18.508 bonds (distance) P-C4' energy: -23.233 flat angles C4'-P-C4' energy: -21.723 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -23.087 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -322.124430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.124430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.559622 (E_RNA) where: Base-Base interactions energy: -226.226 where: short stacking energy: -95.530 Base-Backbone interact. energy: -0.547 local terms energy: -98.766776 where: bonds (distance) C4'-P energy: -19.685 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -25.597 flat angles P-C4'-P energy: -10.149 tors. eta vs tors. theta energy: -17.411 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.980 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -292.406939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.406939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.904652 (E_RNA) where: Base-Base interactions energy: -197.425 where: short stacking energy: -72.666 Base-Backbone interact. energy: 0.246 local terms energy: -101.726481 where: bonds (distance) C4'-P energy: -21.661 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -23.549 flat angles P-C4'-P energy: -14.309 tors. eta vs tors. theta energy: -16.360 Dist. restrs. and SS energy: 6.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -294.627772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.627772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.553266 (E_RNA) where: Base-Base interactions energy: -205.911 where: short stacking energy: -88.288 Base-Backbone interact. energy: -0.692 local terms energy: -92.950688 where: bonds (distance) C4'-P energy: -19.757 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -13.362 flat angles P-C4'-P energy: -13.629 tors. eta vs tors. theta energy: -20.180 Dist. restrs. and SS energy: 4.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -272.274318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.274318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.895506 (E_RNA) where: Base-Base interactions energy: -185.105 where: short stacking energy: -78.568 Base-Backbone interact. energy: -0.253 local terms energy: -94.537819 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -14.280 flat angles C4'-P-C4' energy: -23.674 flat angles P-C4'-P energy: -12.297 tors. eta vs tors. theta energy: -21.430 Dist. restrs. and SS energy: 7.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -258.802827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.802827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.293931 (E_RNA) where: Base-Base interactions energy: -178.802 where: short stacking energy: -78.413 Base-Backbone interact. energy: -0.445 local terms energy: -91.853638 where: bonds (distance) C4'-P energy: -14.204 bonds (distance) P-C4' energy: -23.550 flat angles C4'-P-C4' energy: -25.976 flat angles P-C4'-P energy: -11.424 tors. eta vs tors. theta energy: -16.699 Dist. restrs. and SS energy: 9.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.807 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -380.080834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.080834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.230298 (E_RNA) where: Base-Base interactions energy: -254.605 where: short stacking energy: -115.578 Base-Backbone interact. energy: -0.465 local terms energy: -125.159682 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -15.629 tors. eta vs tors. theta energy: -30.466 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -384.228482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.228482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.332737 (E_RNA) where: Base-Base interactions energy: -258.873 where: short stacking energy: -111.799 Base-Backbone interact. energy: -0.847 local terms energy: -124.612740 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -26.742 flat angles P-C4'-P energy: -17.010 tors. eta vs tors. theta energy: -29.083 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -380.925675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.925675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.104367 (E_RNA) where: Base-Base interactions energy: -254.959 where: short stacking energy: -119.682 Base-Backbone interact. energy: -0.039 local terms energy: -126.106293 where: bonds (distance) C4'-P energy: -26.522 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -14.773 tors. eta vs tors. theta energy: -29.376 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -338.104150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.104150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.412673 (E_RNA) where: Base-Base interactions energy: -232.013 where: short stacking energy: -111.787 Base-Backbone interact. energy: -0.015 local terms energy: -109.385187 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -18.096 flat angles P-C4'-P energy: -13.425 tors. eta vs tors. theta energy: -28.517 Dist. restrs. and SS energy: 3.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -346.621609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.621609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.700671 (E_RNA) where: Base-Base interactions energy: -243.541 where: short stacking energy: -108.513 Base-Backbone interact. energy: 0.836 local terms energy: -103.995802 where: bonds (distance) C4'-P energy: -20.440 bonds (distance) P-C4' energy: -20.149 flat angles C4'-P-C4' energy: -25.933 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -17.303 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -324.208202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.208202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.453007 (E_RNA) where: Base-Base interactions energy: -222.387 where: short stacking energy: -90.706 Base-Backbone interact. energy: -0.625 local terms energy: -102.638905 where: bonds (distance) C4'-P energy: -21.977 bonds (distance) P-C4' energy: -20.528 flat angles C4'-P-C4' energy: -22.202 flat angles P-C4'-P energy: -19.091 tors. eta vs tors. theta energy: -18.841 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.198 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -291.555615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.555615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.135927 (E_RNA) where: Base-Base interactions energy: -204.754 where: short stacking energy: -76.287 Base-Backbone interact. energy: -0.272 local terms energy: -94.109337 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -23.576 flat angles C4'-P-C4' energy: -19.943 flat angles P-C4'-P energy: -15.032 tors. eta vs tors. theta energy: -13.081 Dist. restrs. and SS energy: 7.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -290.126761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.126761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.621621 (E_RNA) where: Base-Base interactions energy: -200.500 where: short stacking energy: -87.127 Base-Backbone interact. energy: -0.477 local terms energy: -96.644593 where: bonds (distance) C4'-P energy: -26.932 bonds (distance) P-C4' energy: -25.210 flat angles C4'-P-C4' energy: -26.316 flat angles P-C4'-P energy: -4.275 tors. eta vs tors. theta energy: -13.911 Dist. restrs. and SS energy: 7.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -262.255780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.255780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.093734 (E_RNA) where: Base-Base interactions energy: -172.704 where: short stacking energy: -74.892 Base-Backbone interact. energy: -0.723 local terms energy: -97.667418 where: bonds (distance) C4'-P energy: -18.006 bonds (distance) P-C4' energy: -25.020 flat angles C4'-P-C4' energy: -21.834 flat angles P-C4'-P energy: -15.778 tors. eta vs tors. theta energy: -17.030 Dist. restrs. and SS energy: 8.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -256.353168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.353168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.527761 (E_RNA) where: Base-Base interactions energy: -181.772 where: short stacking energy: -73.158 Base-Backbone interact. energy: 0.899 local terms energy: -83.772344 where: bonds (distance) C4'-P energy: -19.938 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -13.428 flat angles P-C4'-P energy: -13.897 tors. eta vs tors. theta energy: -18.552 Dist. restrs. and SS energy: 7.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.117 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -375.454580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.454580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.509721 (E_RNA) where: Base-Base interactions energy: -251.728 where: short stacking energy: -117.395 Base-Backbone interact. energy: 0.432 local terms energy: -124.213721 where: bonds (distance) C4'-P energy: -25.044 bonds (distance) P-C4' energy: -24.555 flat angles C4'-P-C4' energy: -25.535 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -28.201 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -371.909925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.909925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.028696 (E_RNA) where: Base-Base interactions energy: -253.298 where: short stacking energy: -118.548 Base-Backbone interact. energy: -0.180 local terms energy: -118.550612 where: bonds (distance) C4'-P energy: -27.956 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -26.800 flat angles P-C4'-P energy: -14.079 tors. eta vs tors. theta energy: -24.409 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -374.523352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.523352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.662838 (E_RNA) where: Base-Base interactions energy: -247.152 where: short stacking energy: -107.618 Base-Backbone interact. energy: -0.020 local terms energy: -127.490156 where: bonds (distance) C4'-P energy: -27.673 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -24.104 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -28.895 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -349.867760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.867760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.481535 (E_RNA) where: Base-Base interactions energy: -236.380 where: short stacking energy: -107.399 Base-Backbone interact. energy: -0.467 local terms energy: -117.634506 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -21.995 flat angles C4'-P-C4' energy: -25.797 flat angles P-C4'-P energy: -20.255 tors. eta vs tors. theta energy: -25.137 Dist. restrs. and SS energy: 4.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -355.804465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.804465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.983498 (E_RNA) where: Base-Base interactions energy: -237.950 where: short stacking energy: -104.586 Base-Backbone interact. energy: -1.375 local terms energy: -116.658812 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -26.316 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -23.148 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -338.035559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.035559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.339845 (E_RNA) where: Base-Base interactions energy: -241.865 where: short stacking energy: -101.109 Base-Backbone interact. energy: 0.970 local terms energy: -98.758105 where: bonds (distance) C4'-P energy: -23.185 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -19.660 flat angles P-C4'-P energy: -9.556 tors. eta vs tors. theta energy: -20.670 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.313 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -307.202156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.202156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.224959 (E_RNA) where: Base-Base interactions energy: -207.485 where: short stacking energy: -85.399 Base-Backbone interact. energy: -0.759 local terms energy: -104.981012 where: bonds (distance) C4'-P energy: -22.772 bonds (distance) P-C4' energy: -21.922 flat angles C4'-P-C4' energy: -23.712 flat angles P-C4'-P energy: -15.071 tors. eta vs tors. theta energy: -21.504 Dist. restrs. and SS energy: 6.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -298.953693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.953693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.276835 (E_RNA) where: Base-Base interactions energy: -201.511 where: short stacking energy: -76.853 Base-Backbone interact. energy: -0.379 local terms energy: -105.746517 where: bonds (distance) C4'-P energy: -28.799 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -21.086 flat angles P-C4'-P energy: -13.699 tors. eta vs tors. theta energy: -16.454 Dist. restrs. and SS energy: 8.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -285.399191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.399191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.142693 (E_RNA) where: Base-Base interactions energy: -195.622 where: short stacking energy: -90.048 Base-Backbone interact. energy: 0.153 local terms energy: -101.155602 where: bonds (distance) C4'-P energy: -22.254 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -22.662 flat angles P-C4'-P energy: -15.789 tors. eta vs tors. theta energy: -17.837 Dist. restrs. and SS energy: 8.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.482 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -255.564101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.564101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.858049 (E_RNA) where: Base-Base interactions energy: -174.711 where: short stacking energy: -76.090 Base-Backbone interact. energy: -0.194 local terms energy: -88.952638 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -19.472 flat angles P-C4'-P energy: -11.662 tors. eta vs tors. theta energy: -10.183 Dist. restrs. and SS energy: 8.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -367.155101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.155101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.352315 (E_RNA) where: Base-Base interactions energy: -241.355 where: short stacking energy: -104.228 Base-Backbone interact. energy: -0.351 local terms energy: -125.646784 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -30.977 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -22.105 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -365.298458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.298458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.383209 (E_RNA) where: Base-Base interactions energy: -252.378 where: short stacking energy: -118.734 Base-Backbone interact. energy: -0.000 local terms energy: -113.004991 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -22.203 flat angles C4'-P-C4' energy: -23.972 flat angles P-C4'-P energy: -14.693 tors. eta vs tors. theta energy: -28.677 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -375.769053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.769053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.910556 (E_RNA) where: Base-Base interactions energy: -247.747 where: short stacking energy: -115.135 Base-Backbone interact. energy: -1.129 local terms energy: -127.035079 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -24.887 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -29.331 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -350.713059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.713059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.506877 (E_RNA) where: Base-Base interactions energy: -232.757 where: short stacking energy: -106.946 Base-Backbone interact. energy: -1.045 local terms energy: -121.705227 where: bonds (distance) C4'-P energy: -27.144 bonds (distance) P-C4' energy: -28.961 flat angles C4'-P-C4' energy: -24.725 flat angles P-C4'-P energy: -14.373 tors. eta vs tors. theta energy: -26.502 Dist. restrs. and SS energy: 4.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -351.820871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.820871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.883089 (E_RNA) where: Base-Base interactions energy: -243.662 where: short stacking energy: -105.504 Base-Backbone interact. energy: -0.264 local terms energy: -107.956566 where: bonds (distance) C4'-P energy: -28.712 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -18.602 flat angles P-C4'-P energy: -14.813 tors. eta vs tors. theta energy: -21.118 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -324.975634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.975634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.218729 (E_RNA) where: Base-Base interactions energy: -225.776 where: short stacking energy: -95.338 Base-Backbone interact. energy: -0.413 local terms energy: -105.030141 where: bonds (distance) C4'-P energy: -29.838 bonds (distance) P-C4' energy: -14.660 flat angles C4'-P-C4' energy: -22.614 flat angles P-C4'-P energy: -16.751 tors. eta vs tors. theta energy: -21.168 Dist. restrs. and SS energy: 6.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -315.380371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.380371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.469494 (E_RNA) where: Base-Base interactions energy: -212.169 where: short stacking energy: -89.070 Base-Backbone interact. energy: 0.022 local terms energy: -104.533865 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -27.752 flat angles C4'-P-C4' energy: -20.948 flat angles P-C4'-P energy: -18.063 tors. eta vs tors. theta energy: -17.680 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.212 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -289.170509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.170509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.211619 (E_RNA) where: Base-Base interactions energy: -189.864 where: short stacking energy: -84.179 Base-Backbone interact. energy: -0.177 local terms energy: -110.931436 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -22.895 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -20.370 Dist. restrs. and SS energy: 10.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.761 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -277.201441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.201441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.676338 (E_RNA) where: Base-Base interactions energy: -191.539 where: short stacking energy: -78.724 Base-Backbone interact. energy: 2.507 local terms energy: -95.644302 where: bonds (distance) C4'-P energy: -21.264 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -21.420 flat angles P-C4'-P energy: -18.373 tors. eta vs tors. theta energy: -14.397 Dist. restrs. and SS energy: 7.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -266.747845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.747845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.989530 (E_RNA) where: Base-Base interactions energy: -180.143 where: short stacking energy: -80.599 Base-Backbone interact. energy: 0.229 local terms energy: -94.075099 where: bonds (distance) C4'-P energy: -19.548 bonds (distance) P-C4' energy: -19.643 flat angles C4'-P-C4' energy: -22.319 flat angles P-C4'-P energy: -17.639 tors. eta vs tors. theta energy: -14.927 Dist. restrs. and SS energy: 7.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -369.996728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.996728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.101288 (E_RNA) where: Base-Base interactions energy: -260.922 where: short stacking energy: -120.830 Base-Backbone interact. energy: -0.059 local terms energy: -109.119938 where: bonds (distance) C4'-P energy: -15.839 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -26.285 flat angles P-C4'-P energy: -16.305 tors. eta vs tors. theta energy: -23.292 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -351.104690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.104690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.308029 (E_RNA) where: Base-Base interactions energy: -232.081 where: short stacking energy: -96.586 Base-Backbone interact. energy: -0.202 local terms energy: -119.025545 where: bonds (distance) C4'-P energy: -25.839 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -26.967 flat angles P-C4'-P energy: -17.460 tors. eta vs tors. theta energy: -22.732 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -368.616330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.616330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.663625 (E_RNA) where: Base-Base interactions energy: -251.558 where: short stacking energy: -110.108 Base-Backbone interact. energy: -0.514 local terms energy: -116.591615 where: bonds (distance) C4'-P energy: -19.721 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -25.075 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -29.039 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -363.129906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.129906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.340401 (E_RNA) where: Base-Base interactions energy: -243.339 where: short stacking energy: -104.612 Base-Backbone interact. energy: -0.337 local terms energy: -119.664766 where: bonds (distance) C4'-P energy: -27.247 bonds (distance) P-C4' energy: -26.485 flat angles C4'-P-C4' energy: -26.439 flat angles P-C4'-P energy: -13.386 tors. eta vs tors. theta energy: -26.108 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -317.842867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.842867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.449760 (E_RNA) where: Base-Base interactions energy: -217.107 where: short stacking energy: -85.603 Base-Backbone interact. energy: -0.616 local terms energy: -105.726034 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -23.016 flat angles P-C4'-P energy: -17.862 tors. eta vs tors. theta energy: -19.921 Dist. restrs. and SS energy: 5.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -346.428882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.428882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.552729 (E_RNA) where: Base-Base interactions energy: -231.620 where: short stacking energy: -99.281 Base-Backbone interact. energy: -0.059 local terms energy: -114.873556 where: bonds (distance) C4'-P energy: -26.745 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -22.734 flat angles P-C4'-P energy: -16.372 tors. eta vs tors. theta energy: -21.609 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -313.430165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.430165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.767260 (E_RNA) where: Base-Base interactions energy: -214.910 where: short stacking energy: -87.064 Base-Backbone interact. energy: -1.475 local terms energy: -98.182632 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -21.161 flat angles C4'-P-C4' energy: -20.610 flat angles P-C4'-P energy: -13.222 tors. eta vs tors. theta energy: -17.976 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.800 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -281.804865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.804865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.033242 (E_RNA) where: Base-Base interactions energy: -196.725 where: short stacking energy: -82.269 Base-Backbone interact. energy: -0.162 local terms energy: -93.284686 where: bonds (distance) C4'-P energy: -16.388 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -22.265 flat angles P-C4'-P energy: -14.155 tors. eta vs tors. theta energy: -18.089 Dist. restrs. and SS energy: 6.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.138 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -268.910020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.910020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.937940 (E_RNA) where: Base-Base interactions energy: -178.394 where: short stacking energy: -83.600 Base-Backbone interact. energy: 1.424 local terms energy: -98.967942 where: bonds (distance) C4'-P energy: -18.892 bonds (distance) P-C4' energy: -18.681 flat angles C4'-P-C4' energy: -24.928 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -16.080 Dist. restrs. and SS energy: 7.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -259.363522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.363522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.003709 (E_RNA) where: Base-Base interactions energy: -178.696 where: short stacking energy: -71.434 Base-Backbone interact. energy: 0.005 local terms energy: -87.312303 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -20.803 flat angles P-C4'-P energy: -3.447 tors. eta vs tors. theta energy: -12.820 Dist. restrs. and SS energy: 6.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -375.929755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.929755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.994601 (E_RNA) where: Base-Base interactions energy: -252.125 where: short stacking energy: -108.315 Base-Backbone interact. energy: 0.096 local terms energy: -123.965696 where: bonds (distance) C4'-P energy: -27.929 bonds (distance) P-C4' energy: -28.250 flat angles C4'-P-C4' energy: -25.942 flat angles P-C4'-P energy: -16.509 tors. eta vs tors. theta energy: -25.337 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -385.921771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.921771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.045873 (E_RNA) where: Base-Base interactions energy: -262.753 where: short stacking energy: -125.483 Base-Backbone interact. energy: -0.043 local terms energy: -123.249525 where: bonds (distance) C4'-P energy: -17.781 bonds (distance) P-C4' energy: -24.925 flat angles C4'-P-C4' energy: -28.874 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -30.571 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -359.177268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.177268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.458782 (E_RNA) where: Base-Base interactions energy: -242.776 where: short stacking energy: -108.863 Base-Backbone interact. energy: -0.878 local terms energy: -115.804836 where: bonds (distance) C4'-P energy: -20.634 bonds (distance) P-C4' energy: -28.490 flat angles C4'-P-C4' energy: -25.850 flat angles P-C4'-P energy: -16.707 tors. eta vs tors. theta energy: -24.124 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -351.092459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.092459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.272924 (E_RNA) where: Base-Base interactions energy: -243.587 where: short stacking energy: -98.476 Base-Backbone interact. energy: -0.955 local terms energy: -106.731152 where: bonds (distance) C4'-P energy: -20.962 bonds (distance) P-C4' energy: -28.830 flat angles C4'-P-C4' energy: -23.259 flat angles P-C4'-P energy: -16.582 tors. eta vs tors. theta energy: -17.098 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -324.458618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.458618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.173664 (E_RNA) where: Base-Base interactions energy: -228.687 where: short stacking energy: -94.544 Base-Backbone interact. energy: -0.659 local terms energy: -100.827747 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -21.291 flat angles C4'-P-C4' energy: -24.157 flat angles P-C4'-P energy: -15.736 tors. eta vs tors. theta energy: -19.118 Dist. restrs. and SS energy: 5.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -342.498259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.498259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.622505 (E_RNA) where: Base-Base interactions energy: -229.220 where: short stacking energy: -97.789 Base-Backbone interact. energy: -0.397 local terms energy: -113.005421 where: bonds (distance) C4'-P energy: -17.824 bonds (distance) P-C4' energy: -30.742 flat angles C4'-P-C4' energy: -26.954 flat angles P-C4'-P energy: -15.222 tors. eta vs tors. theta energy: -22.263 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -313.391458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.391458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.745062 (E_RNA) where: Base-Base interactions energy: -217.815 where: short stacking energy: -83.905 Base-Backbone interact. energy: 3.401 local terms energy: -99.406072 where: bonds (distance) C4'-P energy: -21.886 bonds (distance) P-C4' energy: -13.834 flat angles C4'-P-C4' energy: -23.475 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: -20.694 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -257.201905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.201905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.372193 (E_RNA) where: Base-Base interactions energy: -178.649 where: short stacking energy: -68.849 Base-Backbone interact. energy: 1.293 local terms energy: -89.009480 where: bonds (distance) C4'-P energy: -18.467 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -25.542 flat angles P-C4'-P energy: -12.909 tors. eta vs tors. theta energy: -8.091 Dist. restrs. and SS energy: 8.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.993 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -264.590399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.590399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.533046 (E_RNA) where: Base-Base interactions energy: -178.089 where: short stacking energy: -73.999 Base-Backbone interact. energy: -0.183 local terms energy: -94.260340 where: bonds (distance) C4'-P energy: -17.890 bonds (distance) P-C4' energy: -29.750 flat angles C4'-P-C4' energy: -21.057 flat angles P-C4'-P energy: -12.666 tors. eta vs tors. theta energy: -12.897 Dist. restrs. and SS energy: 7.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -280.480879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.480879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.988949 (E_RNA) where: Base-Base interactions energy: -196.137 where: short stacking energy: -74.291 Base-Backbone interact. energy: -0.196 local terms energy: -89.656024 where: bonds (distance) C4'-P energy: -17.517 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -18.424 flat angles P-C4'-P energy: -15.839 tors. eta vs tors. theta energy: -12.422 Dist. restrs. and SS energy: 5.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -393.144776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.144776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.280707 (E_RNA) where: Base-Base interactions energy: -259.419 where: short stacking energy: -117.539 Base-Backbone interact. energy: -1.181 local terms energy: -132.680790 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -29.489 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -28.867 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -381.988745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.988745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.067946 (E_RNA) where: Base-Base interactions energy: -249.597 where: short stacking energy: -114.333 Base-Backbone interact. energy: 0.064 local terms energy: -132.535527 where: bonds (distance) C4'-P energy: -27.690 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -29.501 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -344.036863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.036863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.163253 (E_RNA) where: Base-Base interactions energy: -239.702 where: short stacking energy: -101.109 Base-Backbone interact. energy: -0.782 local terms energy: -103.680119 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -22.477 flat angles C4'-P-C4' energy: -18.646 flat angles P-C4'-P energy: -18.391 tors. eta vs tors. theta energy: -18.234 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -335.472959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.472959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.562930 (E_RNA) where: Base-Base interactions energy: -227.331 where: short stacking energy: -89.291 Base-Backbone interact. energy: -0.763 local terms energy: -107.468965 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -22.399 flat angles C4'-P-C4' energy: -24.644 flat angles P-C4'-P energy: -17.429 tors. eta vs tors. theta energy: -16.978 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -355.030551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.030551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.269308 (E_RNA) where: Base-Base interactions energy: -238.337 where: short stacking energy: -109.158 Base-Backbone interact. energy: -0.441 local terms energy: -116.491078 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -19.649 flat angles C4'-P-C4' energy: -25.854 flat angles P-C4'-P energy: -14.268 tors. eta vs tors. theta energy: -33.056 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -308.653406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.653406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.413612 (E_RNA) where: Base-Base interactions energy: -211.467 where: short stacking energy: -88.668 Base-Backbone interact. energy: -0.205 local terms energy: -101.741600 where: bonds (distance) C4'-P energy: -23.139 bonds (distance) P-C4' energy: -21.392 flat angles C4'-P-C4' energy: -24.136 flat angles P-C4'-P energy: -14.551 tors. eta vs tors. theta energy: -18.523 Dist. restrs. and SS energy: 4.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -303.262804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.262804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.373141 (E_RNA) where: Base-Base interactions energy: -219.127 where: short stacking energy: -89.528 Base-Backbone interact. energy: -0.745 local terms energy: -83.500771 where: bonds (distance) C4'-P energy: -9.409 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -25.986 flat angles P-C4'-P energy: -9.191 tors. eta vs tors. theta energy: -16.703 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -265.438886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.438886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.043053 (E_RNA) where: Base-Base interactions energy: -181.291 where: short stacking energy: -81.361 Base-Backbone interact. energy: 0.843 local terms energy: -91.640222 where: bonds (distance) C4'-P energy: -21.453 bonds (distance) P-C4' energy: -23.485 flat angles C4'-P-C4' energy: -20.249 flat angles P-C4'-P energy: -13.268 tors. eta vs tors. theta energy: -13.185 Dist. restrs. and SS energy: 4.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.045 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -269.772346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.772346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.295589 (E_RNA) where: Base-Base interactions energy: -186.645 where: short stacking energy: -78.060 Base-Backbone interact. energy: 4.038 local terms energy: -93.688151 where: bonds (distance) C4'-P energy: -23.641 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -26.234 flat angles P-C4'-P energy: -9.975 tors. eta vs tors. theta energy: -9.227 Dist. restrs. and SS energy: 6.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -236.201431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.201431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.707825 (E_RNA) where: Base-Base interactions energy: -160.133 where: short stacking energy: -70.282 Base-Backbone interact. energy: 1.371 local terms energy: -89.009004 where: bonds (distance) C4'-P energy: -17.915 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -22.651 flat angles P-C4'-P energy: -11.000 tors. eta vs tors. theta energy: -13.849 Dist. restrs. and SS energy: 10.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.063 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -393.689489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.689489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.820584 (E_RNA) where: Base-Base interactions energy: -268.800 where: short stacking energy: -129.431 Base-Backbone interact. energy: -0.095 local terms energy: -124.974786 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -26.730 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -30.871 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -380.558107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.558107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.647726 (E_RNA) where: Base-Base interactions energy: -255.655 where: short stacking energy: -118.382 Base-Backbone interact. energy: -0.363 local terms energy: -124.629736 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -26.039 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -30.008 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -348.829629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.829629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.103462 (E_RNA) where: Base-Base interactions energy: -239.156 where: short stacking energy: -114.246 Base-Backbone interact. energy: -0.613 local terms energy: -109.334424 where: bonds (distance) C4'-P energy: -20.560 bonds (distance) P-C4' energy: -20.009 flat angles C4'-P-C4' energy: -23.950 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -22.936 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -363.633549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.633549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.787214 (E_RNA) where: Base-Base interactions energy: -249.159 where: short stacking energy: -107.357 Base-Backbone interact. energy: -0.156 local terms energy: -114.472334 where: bonds (distance) C4'-P energy: -20.594 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -16.457 tors. eta vs tors. theta energy: -24.179 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -337.856145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.856145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.140527 (E_RNA) where: Base-Base interactions energy: -234.690 where: short stacking energy: -99.457 Base-Backbone interact. energy: 0.739 local terms energy: -104.189593 where: bonds (distance) C4'-P energy: -13.427 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -23.878 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -20.469 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -317.276862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.276862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.655284 (E_RNA) where: Base-Base interactions energy: -222.869 where: short stacking energy: -89.463 Base-Backbone interact. energy: -0.128 local terms energy: -94.658355 where: bonds (distance) C4'-P energy: -17.114 bonds (distance) P-C4' energy: -19.826 flat angles C4'-P-C4' energy: -26.312 flat angles P-C4'-P energy: -13.175 tors. eta vs tors. theta energy: -18.232 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -302.479667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.479667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.555922 (E_RNA) where: Base-Base interactions energy: -201.608 where: short stacking energy: -84.760 Base-Backbone interact. energy: -0.178 local terms energy: -107.769782 where: bonds (distance) C4'-P energy: -25.123 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -23.793 flat angles P-C4'-P energy: -14.418 tors. eta vs tors. theta energy: -19.049 Dist. restrs. and SS energy: 7.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -259.426709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.426709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.008704 (E_RNA) where: Base-Base interactions energy: -185.934 where: short stacking energy: -71.020 Base-Backbone interact. energy: 0.396 local terms energy: -78.470123 where: bonds (distance) C4'-P energy: -12.615 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -18.911 flat angles P-C4'-P energy: -13.917 tors. eta vs tors. theta energy: -8.711 Dist. restrs. and SS energy: 4.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -255.983882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.983882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.879313 (E_RNA) where: Base-Base interactions energy: -175.454 where: short stacking energy: -70.691 Base-Backbone interact. energy: -0.025 local terms energy: -89.543240 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -17.147 flat angles P-C4'-P energy: -9.748 tors. eta vs tors. theta energy: -16.774 Dist. restrs. and SS energy: 7.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.143 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -272.995025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.995025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.421404 (E_RNA) where: Base-Base interactions energy: -187.829 where: short stacking energy: -80.976 Base-Backbone interact. energy: -0.236 local terms energy: -91.891508 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -23.871 flat angles C4'-P-C4' energy: -22.931 flat angles P-C4'-P energy: -6.809 tors. eta vs tors. theta energy: -17.701 Dist. restrs. and SS energy: 6.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -399.655117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.655117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.676963 (E_RNA) where: Base-Base interactions energy: -267.364 where: short stacking energy: -121.256 Base-Backbone interact. energy: -0.127 local terms energy: -132.252506 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -27.086 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -32.053 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -378.432577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.432577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.462163 (E_RNA) where: Base-Base interactions energy: -253.808 where: short stacking energy: -110.838 Base-Backbone interact. energy: -0.342 local terms energy: -124.312377 where: bonds (distance) C4'-P energy: -16.616 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -27.590 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -29.383 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -358.042283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.042283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.155043 (E_RNA) where: Base-Base interactions energy: -242.232 where: short stacking energy: -100.626 Base-Backbone interact. energy: -0.785 local terms energy: -115.138088 where: bonds (distance) C4'-P energy: -24.514 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -21.206 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: -27.982 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -346.352848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.352848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.359443 (E_RNA) where: Base-Base interactions energy: -238.028 where: short stacking energy: -99.412 Base-Backbone interact. energy: -0.746 local terms energy: -107.585494 where: bonds (distance) C4'-P energy: -22.655 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -23.423 flat angles P-C4'-P energy: -12.373 tors. eta vs tors. theta energy: -24.880 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -331.146610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.146610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.474997 (E_RNA) where: Base-Base interactions energy: -218.096 where: short stacking energy: -93.101 Base-Backbone interact. energy: 0.588 local terms energy: -113.967027 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -29.383 flat angles C4'-P-C4' energy: -23.723 flat angles P-C4'-P energy: -14.372 tors. eta vs tors. theta energy: -20.105 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -328.361515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.361515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.587809 (E_RNA) where: Base-Base interactions energy: -235.153 where: short stacking energy: -94.689 Base-Backbone interact. energy: 0.141 local terms energy: -93.575572 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -22.987 flat angles C4'-P-C4' energy: -24.158 flat angles P-C4'-P energy: -6.543 tors. eta vs tors. theta energy: -16.841 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -287.937188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.937188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.580362 (E_RNA) where: Base-Base interactions energy: -203.100 where: short stacking energy: -90.280 Base-Backbone interact. energy: 0.756 local terms energy: -91.235997 where: bonds (distance) C4'-P energy: -18.067 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -15.791 flat angles P-C4'-P energy: -10.221 tors. eta vs tors. theta energy: -19.648 Dist. restrs. and SS energy: 5.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -305.157795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.157795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.837787 (E_RNA) where: Base-Base interactions energy: -221.611 where: short stacking energy: -93.366 Base-Backbone interact. energy: -0.789 local terms energy: -89.437123 where: bonds (distance) C4'-P energy: -13.949 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -19.132 flat angles P-C4'-P energy: -15.029 tors. eta vs tors. theta energy: -19.166 Dist. restrs. and SS energy: 6.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -266.598153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.598153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.273126 (E_RNA) where: Base-Base interactions energy: -169.443 where: short stacking energy: -66.932 Base-Backbone interact. energy: -0.724 local terms energy: -103.106903 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -26.683 flat angles P-C4'-P energy: -13.166 tors. eta vs tors. theta energy: -12.592 Dist. restrs. and SS energy: 6.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -260.352097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.352097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.925006 (E_RNA) where: Base-Base interactions energy: -182.869 where: short stacking energy: -60.626 Base-Backbone interact. energy: 0.844 local terms energy: -86.150259 where: bonds (distance) C4'-P energy: -19.838 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -19.111 flat angles P-C4'-P energy: -12.873 tors. eta vs tors. theta energy: -5.835 Dist. restrs. and SS energy: 6.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.250 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -400.246942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.246942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.270861 (E_RNA) where: Base-Base interactions energy: -268.333 where: short stacking energy: -121.985 Base-Backbone interact. energy: -0.166 local terms energy: -131.771232 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -24.802 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -31.385 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -366.021077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.021077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.341315 (E_RNA) where: Base-Base interactions energy: -242.052 where: short stacking energy: -113.949 Base-Backbone interact. energy: -0.276 local terms energy: -124.013873 where: bonds (distance) C4'-P energy: -27.069 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -27.475 flat angles P-C4'-P energy: -14.041 tors. eta vs tors. theta energy: -25.455 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -383.790935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.790935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.831939 (E_RNA) where: Base-Base interactions energy: -249.982 where: short stacking energy: -110.808 Base-Backbone interact. energy: -0.643 local terms energy: -133.206410 where: bonds (distance) C4'-P energy: -26.961 bonds (distance) P-C4' energy: -30.432 flat angles C4'-P-C4' energy: -26.463 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -27.319 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -335.862429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.862429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.022933 (E_RNA) where: Base-Base interactions energy: -218.171 where: short stacking energy: -88.305 Base-Backbone interact. energy: -0.650 local terms energy: -117.201316 where: bonds (distance) C4'-P energy: -27.027 bonds (distance) P-C4' energy: -23.400 flat angles C4'-P-C4' energy: -26.063 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: -21.194 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -336.998507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.998507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.115886 (E_RNA) where: Base-Base interactions energy: -229.055 where: short stacking energy: -95.020 Base-Backbone interact. energy: -0.343 local terms energy: -107.717848 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -22.730 flat angles C4'-P-C4' energy: -19.249 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -22.339 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -296.827857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.827857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.374535 (E_RNA) where: Base-Base interactions energy: -194.675 where: short stacking energy: -74.902 Base-Backbone interact. energy: -0.753 local terms energy: -106.946353 where: bonds (distance) C4'-P energy: -27.723 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -27.751 flat angles P-C4'-P energy: -10.887 tors. eta vs tors. theta energy: -14.967 Dist. restrs. and SS energy: 5.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -332.901444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.901444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.034644 (E_RNA) where: Base-Base interactions energy: -229.958 where: short stacking energy: -92.321 Base-Backbone interact. energy: -0.384 local terms energy: -102.692842 where: bonds (distance) C4'-P energy: -19.627 bonds (distance) P-C4' energy: -18.702 flat angles C4'-P-C4' energy: -20.572 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -22.840 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -272.635947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.635947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.928028 (E_RNA) where: Base-Base interactions energy: -190.472 where: short stacking energy: -80.814 Base-Backbone interact. energy: 0.859 local terms energy: -89.314756 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -19.190 flat angles C4'-P-C4' energy: -14.421 flat angles P-C4'-P energy: -15.865 tors. eta vs tors. theta energy: -15.092 Dist. restrs. and SS energy: 6.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -293.822302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.822302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.366860 (E_RNA) where: Base-Base interactions energy: -203.768 where: short stacking energy: -85.015 Base-Backbone interact. energy: -0.907 local terms energy: -100.692002 where: bonds (distance) C4'-P energy: -17.438 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -24.048 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -15.711 Dist. restrs. and SS energy: 11.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -262.234978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.234978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.090578 (E_RNA) where: Base-Base interactions energy: -183.702 where: short stacking energy: -85.538 Base-Backbone interact. energy: -0.234 local terms energy: -86.154526 where: bonds (distance) C4'-P energy: -18.185 bonds (distance) P-C4' energy: -21.950 flat angles C4'-P-C4' energy: -22.463 flat angles P-C4'-P energy: -11.510 tors. eta vs tors. theta energy: -12.048 Dist. restrs. and SS energy: 7.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -375.579652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.579652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.721302 (E_RNA) where: Base-Base interactions energy: -248.795 where: short stacking energy: -111.220 Base-Backbone interact. energy: -0.213 local terms energy: -126.713179 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -31.659 flat angles C4'-P-C4' energy: -23.835 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -24.570 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -384.071760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.071760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.239068 (E_RNA) where: Base-Base interactions energy: -264.752 where: short stacking energy: -123.922 Base-Backbone interact. energy: -0.252 local terms energy: -119.234589 where: bonds (distance) C4'-P energy: -20.812 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -28.370 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -28.092 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -385.418941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.418941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.572137 (E_RNA) where: Base-Base interactions energy: -260.164 where: short stacking energy: -119.655 Base-Backbone interact. energy: -0.362 local terms energy: -125.046073 where: bonds (distance) C4'-P energy: -25.880 bonds (distance) P-C4' energy: -23.535 flat angles C4'-P-C4' energy: -28.024 flat angles P-C4'-P energy: -17.729 tors. eta vs tors. theta energy: -29.879 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -329.272714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.272714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.577754 (E_RNA) where: Base-Base interactions energy: -215.097 where: short stacking energy: -92.500 Base-Backbone interact. energy: -0.313 local terms energy: -114.167837 where: bonds (distance) C4'-P energy: -27.258 bonds (distance) P-C4' energy: -22.884 flat angles C4'-P-C4' energy: -24.617 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -17.620 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -333.810945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.810945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.225590 (E_RNA) where: Base-Base interactions energy: -229.450 where: short stacking energy: -97.357 Base-Backbone interact. energy: -0.444 local terms energy: -104.331567 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -24.522 flat angles C4'-P-C4' energy: -24.235 flat angles P-C4'-P energy: -16.474 tors. eta vs tors. theta energy: -15.081 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -302.694342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.694342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.208485 (E_RNA) where: Base-Base interactions energy: -207.548 where: short stacking energy: -83.948 Base-Backbone interact. energy: -0.849 local terms energy: -100.811299 where: bonds (distance) C4'-P energy: -25.859 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -8.577 tors. eta vs tors. theta energy: -14.184 Dist. restrs. and SS energy: 6.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -323.269764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.269764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.426390 (E_RNA) where: Base-Base interactions energy: -229.185 where: short stacking energy: -93.314 Base-Backbone interact. energy: -0.757 local terms energy: -93.484622 where: bonds (distance) C4'-P energy: -19.671 bonds (distance) P-C4' energy: -18.929 flat angles C4'-P-C4' energy: -20.373 flat angles P-C4'-P energy: -17.104 tors. eta vs tors. theta energy: -17.408 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -270.613311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.613311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.552995 (E_RNA) where: Base-Base interactions energy: -180.672 where: short stacking energy: -78.550 Base-Backbone interact. energy: -0.203 local terms energy: -95.959945 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -20.398 flat angles P-C4'-P energy: -13.247 tors. eta vs tors. theta energy: -12.352 Dist. restrs. and SS energy: 5.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -299.630942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.630942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.852683 (E_RNA) where: Base-Base interactions energy: -215.126 where: short stacking energy: -86.032 Base-Backbone interact. energy: -0.131 local terms energy: -90.931612 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -16.754 flat angles C4'-P-C4' energy: -21.359 flat angles P-C4'-P energy: -14.390 tors. eta vs tors. theta energy: -17.659 Dist. restrs. and SS energy: 6.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -273.464220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.464220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.767981 (E_RNA) where: Base-Base interactions energy: -195.741 where: short stacking energy: -72.228 Base-Backbone interact. energy: 0.208 local terms energy: -86.234308 where: bonds (distance) C4'-P energy: -16.704 bonds (distance) P-C4' energy: -17.868 flat angles C4'-P-C4' energy: -25.725 flat angles P-C4'-P energy: -16.371 tors. eta vs tors. theta energy: -9.566 Dist. restrs. and SS energy: 8.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -374.495112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.495112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.540664 (E_RNA) where: Base-Base interactions energy: -253.117 where: short stacking energy: -112.527 Base-Backbone interact. energy: -0.119 local terms energy: -121.304645 where: bonds (distance) C4'-P energy: -29.249 bonds (distance) P-C4' energy: -24.348 flat angles C4'-P-C4' energy: -22.028 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -23.961 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -373.658098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.658098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.759415 (E_RNA) where: Base-Base interactions energy: -255.325 where: short stacking energy: -111.009 Base-Backbone interact. energy: -0.091 local terms energy: -118.342820 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -26.959 flat angles P-C4'-P energy: -16.816 tors. eta vs tors. theta energy: -27.024 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -377.503598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.503598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.709776 (E_RNA) where: Base-Base interactions energy: -258.198 where: short stacking energy: -120.860 Base-Backbone interact. energy: -0.072 local terms energy: -119.439830 where: bonds (distance) C4'-P energy: -20.540 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -23.624 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -30.487 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -346.615700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.615700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.889356 (E_RNA) where: Base-Base interactions energy: -242.681 where: short stacking energy: -97.423 Base-Backbone interact. energy: -0.844 local terms energy: -103.364536 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -22.685 flat angles P-C4'-P energy: -17.027 tors. eta vs tors. theta energy: -17.250 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -321.105309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.105309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.148511 (E_RNA) where: Base-Base interactions energy: -234.785 where: short stacking energy: -95.881 Base-Backbone interact. energy: -0.202 local terms energy: -86.161296 where: bonds (distance) C4'-P energy: -10.923 bonds (distance) P-C4' energy: -18.310 flat angles C4'-P-C4' energy: -24.895 flat angles P-C4'-P energy: -17.480 tors. eta vs tors. theta energy: -14.553 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -329.899917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.899917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.038316 (E_RNA) where: Base-Base interactions energy: -221.154 where: short stacking energy: -91.890 Base-Backbone interact. energy: -0.595 local terms energy: -108.289451 where: bonds (distance) C4'-P energy: -19.206 bonds (distance) P-C4' energy: -25.332 flat angles C4'-P-C4' energy: -20.498 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -22.225 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -288.731247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.731247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.506180 (E_RNA) where: Base-Base interactions energy: -199.878 where: short stacking energy: -84.587 Base-Backbone interact. energy: 0.454 local terms energy: -97.082896 where: bonds (distance) C4'-P energy: -19.955 bonds (distance) P-C4' energy: -20.123 flat angles C4'-P-C4' energy: -24.372 flat angles P-C4'-P energy: -15.506 tors. eta vs tors. theta energy: -17.127 Dist. restrs. and SS energy: 7.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -317.838196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.838196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.473578 (E_RNA) where: Base-Base interactions energy: -215.934 where: short stacking energy: -90.001 Base-Backbone interact. energy: -0.356 local terms energy: -107.507021 where: bonds (distance) C4'-P energy: -17.261 bonds (distance) P-C4' energy: -29.084 flat angles C4'-P-C4' energy: -24.628 flat angles P-C4'-P energy: -15.303 tors. eta vs tors. theta energy: -21.232 Dist. restrs. and SS energy: 5.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -255.073837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.073837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.349225 (E_RNA) where: Base-Base interactions energy: -178.754 where: short stacking energy: -68.803 Base-Backbone interact. energy: -0.306 local terms energy: -82.751888 where: bonds (distance) C4'-P energy: -13.845 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -21.268 flat angles P-C4'-P energy: -13.384 tors. eta vs tors. theta energy: -13.411 Dist. restrs. and SS energy: 5.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.462 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -283.681371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.681371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.053795 (E_RNA) where: Base-Base interactions energy: -195.210 where: short stacking energy: -74.515 Base-Backbone interact. energy: 0.459 local terms energy: -98.302998 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -24.931 flat angles P-C4'-P energy: -14.127 tors. eta vs tors. theta energy: -17.669 Dist. restrs. and SS energy: 9.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -389.908442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.908442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.355528 (E_RNA) where: Base-Base interactions energy: -263.864 where: short stacking energy: -119.014 Base-Backbone interact. energy: 0.729 local terms energy: -127.220562 where: bonds (distance) C4'-P energy: -21.669 bonds (distance) P-C4' energy: -22.079 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -19.308 tors. eta vs tors. theta energy: -32.281 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -388.784426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.784426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.020030 (E_RNA) where: Base-Base interactions energy: -261.397 where: short stacking energy: -120.892 Base-Backbone interact. energy: -0.162 local terms energy: -127.461448 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -26.937 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -30.827 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -358.977761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.977761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.175750 (E_RNA) where: Base-Base interactions energy: -244.688 where: short stacking energy: -106.078 Base-Backbone interact. energy: -0.793 local terms energy: -113.694906 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -25.124 flat angles C4'-P-C4' energy: -24.945 flat angles P-C4'-P energy: -12.950 tors. eta vs tors. theta energy: -23.342 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -374.552429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.552429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.570853 (E_RNA) where: Base-Base interactions energy: -251.600 where: short stacking energy: -112.928 Base-Backbone interact. energy: -0.113 local terms energy: -122.858224 where: bonds (distance) C4'-P energy: -26.775 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -21.641 flat angles P-C4'-P energy: -11.993 tors. eta vs tors. theta energy: -34.859 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -338.356781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.356781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.585669 (E_RNA) where: Base-Base interactions energy: -229.583 where: short stacking energy: -100.680 Base-Backbone interact. energy: -0.359 local terms energy: -108.643879 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -28.382 flat angles C4'-P-C4' energy: -26.143 flat angles P-C4'-P energy: -9.128 tors. eta vs tors. theta energy: -18.433 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -318.193239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.193239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.325887 (E_RNA) where: Base-Base interactions energy: -214.600 where: short stacking energy: -87.940 Base-Backbone interact. energy: -1.285 local terms energy: -103.130282 where: bonds (distance) C4'-P energy: -21.752 bonds (distance) P-C4' energy: -24.598 flat angles C4'-P-C4' energy: -20.806 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -13.519 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.690 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -300.459200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.459200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.125663 (E_RNA) where: Base-Base interactions energy: -216.230 where: short stacking energy: -90.903 Base-Backbone interact. energy: 2.134 local terms energy: -94.030253 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -13.624 flat angles C4'-P-C4' energy: -21.528 flat angles P-C4'-P energy: -15.838 tors. eta vs tors. theta energy: -17.891 Dist. restrs. and SS energy: 7.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -284.346470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.346470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.078345 (E_RNA) where: Base-Base interactions energy: -200.460 where: short stacking energy: -91.543 Base-Backbone interact. energy: -0.663 local terms energy: -89.556165 where: bonds (distance) C4'-P energy: -13.606 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -22.789 flat angles P-C4'-P energy: -12.882 tors. eta vs tors. theta energy: -16.179 Dist. restrs. and SS energy: 5.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -293.490995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.490995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.217215 (E_RNA) where: Base-Base interactions energy: -203.872 where: short stacking energy: -82.655 Base-Backbone interact. energy: 0.002 local terms energy: -96.347257 where: bonds (distance) C4'-P energy: -16.526 bonds (distance) P-C4' energy: -24.910 flat angles C4'-P-C4' energy: -17.788 flat angles P-C4'-P energy: -16.533 tors. eta vs tors. theta energy: -20.589 Dist. restrs. and SS energy: 6.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -258.444755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.444755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.864063 (E_RNA) where: Base-Base interactions energy: -192.948 where: short stacking energy: -90.605 Base-Backbone interact. energy: -0.832 local terms energy: -73.084039 where: bonds (distance) C4'-P energy: -13.397 bonds (distance) P-C4' energy: -8.148 flat angles C4'-P-C4' energy: -17.063 flat angles P-C4'-P energy: -16.117 tors. eta vs tors. theta energy: -18.358 Dist. restrs. and SS energy: 8.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -391.170063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.170063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.298536 (E_RNA) where: Base-Base interactions energy: -262.043 where: short stacking energy: -115.860 Base-Backbone interact. energy: -1.252 local terms energy: -128.003603 where: bonds (distance) C4'-P energy: -19.141 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -32.810 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -389.599931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.599931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.892064 (E_RNA) where: Base-Base interactions energy: -261.482 where: short stacking energy: -122.108 Base-Backbone interact. energy: -0.093 local terms energy: -128.317045 where: bonds (distance) C4'-P energy: -25.847 bonds (distance) P-C4' energy: -27.748 flat angles C4'-P-C4' energy: -26.572 flat angles P-C4'-P energy: -17.621 tors. eta vs tors. theta energy: -30.529 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -355.534522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.534522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.633716 (E_RNA) where: Base-Base interactions energy: -244.539 where: short stacking energy: -106.545 Base-Backbone interact. energy: -0.730 local terms energy: -110.365035 where: bonds (distance) C4'-P energy: -19.692 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -24.024 flat angles P-C4'-P energy: -16.726 tors. eta vs tors. theta energy: -24.661 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -348.660372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.660372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.786832 (E_RNA) where: Base-Base interactions energy: -232.556 where: short stacking energy: -92.502 Base-Backbone interact. energy: -0.397 local terms energy: -115.834201 where: bonds (distance) C4'-P energy: -26.738 bonds (distance) P-C4' energy: -29.496 flat angles C4'-P-C4' energy: -24.557 flat angles P-C4'-P energy: -14.849 tors. eta vs tors. theta energy: -20.194 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -357.476170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.476170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.978153 (E_RNA) where: Base-Base interactions energy: -244.621 where: short stacking energy: -109.736 Base-Backbone interact. energy: -0.349 local terms energy: -113.007767 where: bonds (distance) C4'-P energy: -23.412 bonds (distance) P-C4' energy: -26.245 flat angles C4'-P-C4' energy: -28.438 flat angles P-C4'-P energy: -9.368 tors. eta vs tors. theta energy: -25.544 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -318.793328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.793328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.073955 (E_RNA) where: Base-Base interactions energy: -214.947 where: short stacking energy: -83.791 Base-Backbone interact. energy: -2.992 local terms energy: -101.417770 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -25.561 flat angles P-C4'-P energy: -13.317 tors. eta vs tors. theta energy: -11.608 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -301.045913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.045913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.097274 (E_RNA) where: Base-Base interactions energy: -214.087 where: short stacking energy: -91.191 Base-Backbone interact. energy: -0.262 local terms energy: -97.748440 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -21.069 flat angles C4'-P-C4' energy: -20.878 flat angles P-C4'-P energy: -14.328 tors. eta vs tors. theta energy: -19.383 Dist. restrs. and SS energy: 11.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -288.347468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.347468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.980611 (E_RNA) where: Base-Base interactions energy: -193.222 where: short stacking energy: -74.272 Base-Backbone interact. energy: -0.274 local terms energy: -100.484837 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -21.031 flat angles P-C4'-P energy: -17.638 tors. eta vs tors. theta energy: -15.331 Dist. restrs. and SS energy: 5.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -288.827464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.827464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.322128 (E_RNA) where: Base-Base interactions energy: -201.210 where: short stacking energy: -86.365 Base-Backbone interact. energy: -0.628 local terms energy: -95.045559 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -25.367 flat angles C4'-P-C4' energy: -19.829 flat angles P-C4'-P energy: -15.546 tors. eta vs tors. theta energy: -13.336 Dist. restrs. and SS energy: 7.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.561 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -264.516934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.516934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.526909 (E_RNA) where: Base-Base interactions energy: -178.214 where: short stacking energy: -76.324 Base-Backbone interact. energy: -0.475 local terms energy: -93.838194 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -22.070 flat angles C4'-P-C4' energy: -23.082 flat angles P-C4'-P energy: -12.596 tors. eta vs tors. theta energy: -15.292 Dist. restrs. and SS energy: 8.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -388.260454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.260454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.591532 (E_RNA) where: Base-Base interactions energy: -253.191 where: short stacking energy: -115.481 Base-Backbone interact. energy: -1.756 local terms energy: -133.644531 where: bonds (distance) C4'-P energy: -26.816 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -26.051 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -30.290 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -377.720644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.720644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.823127 (E_RNA) where: Base-Base interactions energy: -259.135 where: short stacking energy: -117.062 Base-Backbone interact. energy: -0.271 local terms energy: -118.416959 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -27.647 flat angles P-C4'-P energy: -12.155 tors. eta vs tors. theta energy: -31.490 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -368.396249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.396249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.524198 (E_RNA) where: Base-Base interactions energy: -257.961 where: short stacking energy: -112.339 Base-Backbone interact. energy: -0.150 local terms energy: -110.413448 where: bonds (distance) C4'-P energy: -22.870 bonds (distance) P-C4' energy: -20.240 flat angles C4'-P-C4' energy: -22.875 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -26.053 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -352.750308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.750308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.268101 (E_RNA) where: Base-Base interactions energy: -238.660 where: short stacking energy: -103.439 Base-Backbone interact. energy: -0.633 local terms energy: -113.974324 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -23.054 flat angles P-C4'-P energy: -14.620 tors. eta vs tors. theta energy: -24.997 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -353.715092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.715092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.795106 (E_RNA) where: Base-Base interactions energy: -244.971 where: short stacking energy: -104.819 Base-Backbone interact. energy: -0.339 local terms energy: -108.485518 where: bonds (distance) C4'-P energy: -17.380 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -24.755 flat angles P-C4'-P energy: -18.756 tors. eta vs tors. theta energy: -22.192 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -330.501986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.501986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.582695 (E_RNA) where: Base-Base interactions energy: -228.356 where: short stacking energy: -93.281 Base-Backbone interact. energy: 0.137 local terms energy: -102.766583 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -20.513 flat angles P-C4'-P energy: -15.887 tors. eta vs tors. theta energy: -17.120 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -314.055353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.055353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.873007 (E_RNA) where: Base-Base interactions energy: -214.414 where: short stacking energy: -93.270 Base-Backbone interact. energy: -1.464 local terms energy: -104.995701 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -23.162 flat angles C4'-P-C4' energy: -25.218 flat angles P-C4'-P energy: -13.136 tors. eta vs tors. theta energy: -18.186 Dist. restrs. and SS energy: 6.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -287.196905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.196905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.744897 (E_RNA) where: Base-Base interactions energy: -201.539 where: short stacking energy: -77.549 Base-Backbone interact. energy: 2.165 local terms energy: -93.371511 where: bonds (distance) C4'-P energy: -20.047 bonds (distance) P-C4' energy: -20.116 flat angles C4'-P-C4' energy: -19.528 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -15.128 Dist. restrs. and SS energy: 5.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -283.107388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.107388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.742508 (E_RNA) where: Base-Base interactions energy: -193.618 where: short stacking energy: -90.388 Base-Backbone interact. energy: -0.383 local terms energy: -93.741289 where: bonds (distance) C4'-P energy: -13.122 bonds (distance) P-C4' energy: -24.873 flat angles C4'-P-C4' energy: -27.463 flat angles P-C4'-P energy: -9.304 tors. eta vs tors. theta energy: -18.980 Dist. restrs. and SS energy: 4.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -293.579738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.579738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.837046 (E_RNA) where: Base-Base interactions energy: -210.469 where: short stacking energy: -89.352 Base-Backbone interact. energy: 0.280 local terms energy: -89.726339 where: bonds (distance) C4'-P energy: -7.569 bonds (distance) P-C4' energy: -20.779 flat angles C4'-P-C4' energy: -22.743 flat angles P-C4'-P energy: -15.586 tors. eta vs tors. theta energy: -23.049 Dist. restrs. and SS energy: 6.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -385.104018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.104018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.300280 (E_RNA) where: Base-Base interactions energy: -261.954 where: short stacking energy: -122.568 Base-Backbone interact. energy: -3.274 local terms energy: -120.072207 where: bonds (distance) C4'-P energy: -21.281 bonds (distance) P-C4' energy: -22.000 flat angles C4'-P-C4' energy: -26.232 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: -32.221 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -368.223654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.223654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.334853 (E_RNA) where: Base-Base interactions energy: -249.290 where: short stacking energy: -109.130 Base-Backbone interact. energy: 0.649 local terms energy: -119.693612 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -23.789 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -24.731 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -370.831800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.831800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.970105 (E_RNA) where: Base-Base interactions energy: -249.617 where: short stacking energy: -112.477 Base-Backbone interact. energy: -0.223 local terms energy: -121.130103 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -26.999 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -26.241 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -352.534430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.534430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.556719 (E_RNA) where: Base-Base interactions energy: -241.313 where: short stacking energy: -99.725 Base-Backbone interact. energy: -0.377 local terms energy: -110.866870 where: bonds (distance) C4'-P energy: -19.608 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -22.388 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: -23.625 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -351.013118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.013118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.139416 (E_RNA) where: Base-Base interactions energy: -235.960 where: short stacking energy: -99.765 Base-Backbone interact. energy: -0.005 local terms energy: -115.174268 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -24.616 flat angles C4'-P-C4' energy: -21.611 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -21.040 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -318.027367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.027367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.404779 (E_RNA) where: Base-Base interactions energy: -215.036 where: short stacking energy: -91.364 Base-Backbone interact. energy: 0.812 local terms energy: -104.180917 where: bonds (distance) C4'-P energy: -17.993 bonds (distance) P-C4' energy: -23.130 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -14.385 tors. eta vs tors. theta energy: -19.963 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -289.861390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.861390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.676608 (E_RNA) where: Base-Base interactions energy: -196.789 where: short stacking energy: -85.867 Base-Backbone interact. energy: -0.209 local terms energy: -102.679183 where: bonds (distance) C4'-P energy: -29.093 bonds (distance) P-C4' energy: -18.906 flat angles C4'-P-C4' energy: -18.579 flat angles P-C4'-P energy: -17.802 tors. eta vs tors. theta energy: -18.299 Dist. restrs. and SS energy: 9.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -321.330362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.330362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.610776 (E_RNA) where: Base-Base interactions energy: -213.948 where: short stacking energy: -101.689 Base-Backbone interact. energy: -0.836 local terms energy: -112.826955 where: bonds (distance) C4'-P energy: -14.934 bonds (distance) P-C4' energy: -24.343 flat angles C4'-P-C4' energy: -25.628 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -28.179 Dist. restrs. and SS energy: 6.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -292.720369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.720369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.535340 (E_RNA) where: Base-Base interactions energy: -197.508 where: short stacking energy: -80.169 Base-Backbone interact. energy: -0.311 local terms energy: -103.716579 where: bonds (distance) C4'-P energy: -18.380 bonds (distance) P-C4' energy: -29.632 flat angles C4'-P-C4' energy: -24.547 flat angles P-C4'-P energy: -16.994 tors. eta vs tors. theta energy: -14.164 Dist. restrs. and SS energy: 8.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -273.960956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.960956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.049002 (E_RNA) where: Base-Base interactions energy: -183.445 where: short stacking energy: -79.266 Base-Backbone interact. energy: -0.513 local terms energy: -98.091484 where: bonds (distance) C4'-P energy: -23.587 bonds (distance) P-C4' energy: -21.816 flat angles C4'-P-C4' energy: -22.058 flat angles P-C4'-P energy: -13.551 tors. eta vs tors. theta energy: -17.079 Dist. restrs. and SS energy: 8.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -381.455869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.455869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.556317 (E_RNA) where: Base-Base interactions energy: -252.125 where: short stacking energy: -111.794 Base-Backbone interact. energy: -0.327 local terms energy: -129.104492 where: bonds (distance) C4'-P energy: -26.311 bonds (distance) P-C4' energy: -30.868 flat angles C4'-P-C4' energy: -24.479 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -28.056 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -376.204742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.204742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.373965 (E_RNA) where: Base-Base interactions energy: -253.226 where: short stacking energy: -117.620 Base-Backbone interact. energy: -0.767 local terms energy: -123.380784 where: bonds (distance) C4'-P energy: -19.947 bonds (distance) P-C4' energy: -28.704 flat angles C4'-P-C4' energy: -26.959 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -28.732 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -368.816947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.816947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.032221 (E_RNA) where: Base-Base interactions energy: -249.647 where: short stacking energy: -112.665 Base-Backbone interact. energy: -0.325 local terms energy: -119.060178 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -24.634 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -27.405 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -372.647666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.647666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.834655 (E_RNA) where: Base-Base interactions energy: -251.758 where: short stacking energy: -118.957 Base-Backbone interact. energy: -0.387 local terms energy: -120.690161 where: bonds (distance) C4'-P energy: -21.271 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -26.093 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -27.473 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -340.919295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.919295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.081495 (E_RNA) where: Base-Base interactions energy: -236.388 where: short stacking energy: -95.514 Base-Backbone interact. energy: -0.308 local terms energy: -104.539693 where: bonds (distance) C4'-P energy: -23.728 bonds (distance) P-C4' energy: -16.596 flat angles C4'-P-C4' energy: -22.994 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -21.934 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -351.236416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.236416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.324297 (E_RNA) where: Base-Base interactions energy: -247.397 where: short stacking energy: -110.208 Base-Backbone interact. energy: -0.091 local terms energy: -103.837063 where: bonds (distance) C4'-P energy: -18.014 bonds (distance) P-C4' energy: -19.665 flat angles C4'-P-C4' energy: -25.834 flat angles P-C4'-P energy: -15.083 tors. eta vs tors. theta energy: -25.242 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -300.717795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.717795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.990298 (E_RNA) where: Base-Base interactions energy: -201.784 where: short stacking energy: -97.798 Base-Backbone interact. energy: -0.583 local terms energy: -105.623215 where: bonds (distance) C4'-P energy: -18.640 bonds (distance) P-C4' energy: -25.291 flat angles C4'-P-C4' energy: -19.770 flat angles P-C4'-P energy: -14.739 tors. eta vs tors. theta energy: -27.182 Dist. restrs. and SS energy: 7.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -277.330959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.330959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.848861 (E_RNA) where: Base-Base interactions energy: -200.145 where: short stacking energy: -76.398 Base-Backbone interact. energy: 1.334 local terms energy: -85.038607 where: bonds (distance) C4'-P energy: -19.488 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -21.383 flat angles P-C4'-P energy: -16.180 tors. eta vs tors. theta energy: -13.487 Dist. restrs. and SS energy: 6.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -283.465852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.465852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.293441 (E_RNA) where: Base-Base interactions energy: -188.051 where: short stacking energy: -78.148 Base-Backbone interact. energy: -0.211 local terms energy: -101.031585 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -26.197 flat angles P-C4'-P energy: -10.973 tors. eta vs tors. theta energy: -14.858 Dist. restrs. and SS energy: 5.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -280.187958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.187958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.742198 (E_RNA) where: Base-Base interactions energy: -184.988 where: short stacking energy: -69.586 Base-Backbone interact. energy: -0.498 local terms energy: -101.256193 where: bonds (distance) C4'-P energy: -17.007 bonds (distance) P-C4' energy: -24.545 flat angles C4'-P-C4' energy: -29.363 flat angles P-C4'-P energy: -17.395 tors. eta vs tors. theta energy: -12.947 Dist. restrs. and SS energy: 6.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -376.690025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.690025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.096644 (E_RNA) where: Base-Base interactions energy: -250.736 where: short stacking energy: -118.998 Base-Backbone interact. energy: -0.580 local terms energy: -125.781309 where: bonds (distance) C4'-P energy: -27.945 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -27.622 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: -28.011 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -379.874523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.874523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.162998 (E_RNA) where: Base-Base interactions energy: -251.696 where: short stacking energy: -113.260 Base-Backbone interact. energy: -0.406 local terms energy: -128.061462 where: bonds (distance) C4'-P energy: -27.645 bonds (distance) P-C4' energy: -28.739 flat angles C4'-P-C4' energy: -26.175 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -26.486 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -365.412587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.412587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.520736 (E_RNA) where: Base-Base interactions energy: -249.056 where: short stacking energy: -108.179 Base-Backbone interact. energy: -0.190 local terms energy: -116.275322 where: bonds (distance) C4'-P energy: -18.006 bonds (distance) P-C4' energy: -20.960 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -17.897 tors. eta vs tors. theta energy: -29.725 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -378.426135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.426135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.480914 (E_RNA) where: Base-Base interactions energy: -262.427 where: short stacking energy: -121.976 Base-Backbone interact. energy: -0.170 local terms energy: -115.884399 where: bonds (distance) C4'-P energy: -21.082 bonds (distance) P-C4' energy: -23.037 flat angles C4'-P-C4' energy: -21.540 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: -32.662 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -328.634555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.634555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.676461 (E_RNA) where: Base-Base interactions energy: -227.674 where: short stacking energy: -93.273 Base-Backbone interact. energy: -1.304 local terms energy: -99.698295 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -26.237 flat angles P-C4'-P energy: -8.962 tors. eta vs tors. theta energy: -16.419 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -352.779078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.779078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.939673 (E_RNA) where: Base-Base interactions energy: -237.949 where: short stacking energy: -107.161 Base-Backbone interact. energy: -0.775 local terms energy: -114.216496 where: bonds (distance) C4'-P energy: -25.089 bonds (distance) P-C4' energy: -21.173 flat angles C4'-P-C4' energy: -26.420 flat angles P-C4'-P energy: -13.858 tors. eta vs tors. theta energy: -27.676 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -306.190077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.190077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.315536 (E_RNA) where: Base-Base interactions energy: -199.587 where: short stacking energy: -90.598 Base-Backbone interact. energy: -0.804 local terms energy: -112.924391 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -22.528 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -14.866 tors. eta vs tors. theta energy: -22.887 Dist. restrs. and SS energy: 7.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -283.325328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.325328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.532258 (E_RNA) where: Base-Base interactions energy: -200.877 where: short stacking energy: -75.573 Base-Backbone interact. energy: -0.338 local terms energy: -88.317329 where: bonds (distance) C4'-P energy: -19.466 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -16.404 flat angles P-C4'-P energy: -14.383 tors. eta vs tors. theta energy: -14.008 Dist. restrs. and SS energy: 6.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -276.150604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.150604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.058664 (E_RNA) where: Base-Base interactions energy: -201.302 where: short stacking energy: -77.127 Base-Backbone interact. energy: 0.154 local terms energy: -82.910439 where: bonds (distance) C4'-P energy: -19.235 bonds (distance) P-C4' energy: -23.562 flat angles C4'-P-C4' energy: -18.331 flat angles P-C4'-P energy: -5.529 tors. eta vs tors. theta energy: -16.253 Dist. restrs. and SS energy: 7.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -275.576937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.576937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.749235 (E_RNA) where: Base-Base interactions energy: -195.588 where: short stacking energy: -74.422 Base-Backbone interact. energy: -0.589 local terms energy: -84.572288 where: bonds (distance) C4'-P energy: -18.644 bonds (distance) P-C4' energy: -21.918 flat angles C4'-P-C4' energy: -20.465 flat angles P-C4'-P energy: -11.305 tors. eta vs tors. theta energy: -12.240 Dist. restrs. and SS energy: 5.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -388.811301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.811301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.840343 (E_RNA) where: Base-Base interactions energy: -256.879 where: short stacking energy: -113.896 Base-Backbone interact. energy: -0.105 local terms energy: -131.856556 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -28.367 flat angles C4'-P-C4' energy: -27.460 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -29.195 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -373.689328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.689328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.816340 (E_RNA) where: Base-Base interactions energy: -256.527 where: short stacking energy: -112.376 Base-Backbone interact. energy: -0.096 local terms energy: -117.193231 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -20.907 flat angles C4'-P-C4' energy: -24.676 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -28.733 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -375.884359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.884359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.183818 (E_RNA) where: Base-Base interactions energy: -256.912 where: short stacking energy: -117.219 Base-Backbone interact. energy: -0.154 local terms energy: -119.117582 where: bonds (distance) C4'-P energy: -19.042 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -27.078 flat angles P-C4'-P energy: -18.864 tors. eta vs tors. theta energy: -32.208 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -356.065651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.065651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.223743 (E_RNA) where: Base-Base interactions energy: -238.853 where: short stacking energy: -98.973 Base-Backbone interact. energy: -0.612 local terms energy: -116.758450 where: bonds (distance) C4'-P energy: -23.934 bonds (distance) P-C4' energy: -30.299 flat angles C4'-P-C4' energy: -23.037 flat angles P-C4'-P energy: -17.234 tors. eta vs tors. theta energy: -22.255 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -354.779779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.779779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.897255 (E_RNA) where: Base-Base interactions energy: -227.650 where: short stacking energy: -98.624 Base-Backbone interact. energy: -1.952 local terms energy: -125.295977 where: bonds (distance) C4'-P energy: -30.594 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -10.403 tors. eta vs tors. theta energy: -26.665 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -315.139419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.139419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.291350 (E_RNA) where: Base-Base interactions energy: -220.291 where: short stacking energy: -89.313 Base-Backbone interact. energy: -0.316 local terms energy: -94.684675 where: bonds (distance) C4'-P energy: -18.322 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -20.171 flat angles P-C4'-P energy: -15.976 tors. eta vs tors. theta energy: -13.689 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -298.739657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.739657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.121576 (E_RNA) where: Base-Base interactions energy: -206.828 where: short stacking energy: -82.065 Base-Backbone interact. energy: -1.613 local terms energy: -96.218502 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -25.056 flat angles C4'-P-C4' energy: -18.806 flat angles P-C4'-P energy: -14.653 tors. eta vs tors. theta energy: -14.546 Dist. restrs. and SS energy: 5.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -291.947820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.947820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.034273 (E_RNA) where: Base-Base interactions energy: -193.423 where: short stacking energy: -85.325 Base-Backbone interact. energy: 0.429 local terms energy: -106.040855 where: bonds (distance) C4'-P energy: -18.636 bonds (distance) P-C4' energy: -25.002 flat angles C4'-P-C4' energy: -22.859 flat angles P-C4'-P energy: -13.493 tors. eta vs tors. theta energy: -26.051 Dist. restrs. and SS energy: 7.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -281.157689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.157689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.086418 (E_RNA) where: Base-Base interactions energy: -195.023 where: short stacking energy: -75.606 Base-Backbone interact. energy: -0.928 local terms energy: -92.135513 where: bonds (distance) C4'-P energy: -28.124 bonds (distance) P-C4' energy: -19.100 flat angles C4'-P-C4' energy: -22.978 flat angles P-C4'-P energy: -8.865 tors. eta vs tors. theta energy: -13.069 Dist. restrs. and SS energy: 6.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -270.829614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.829614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.881179 (E_RNA) where: Base-Base interactions energy: -190.933 where: short stacking energy: -76.084 Base-Backbone interact. energy: -0.341 local terms energy: -84.606780 where: bonds (distance) C4'-P energy: -14.932 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -19.293 flat angles P-C4'-P energy: -14.742 tors. eta vs tors. theta energy: -11.748 Dist. restrs. and SS energy: 5.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -366.033055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.033055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.107902 (E_RNA) where: Base-Base interactions energy: -246.437 where: short stacking energy: -101.823 Base-Backbone interact. energy: -0.866 local terms energy: -118.804994 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -23.525 flat angles C4'-P-C4' energy: -25.602 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -25.238 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -394.883686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.883686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.942250 (E_RNA) where: Base-Base interactions energy: -266.561 where: short stacking energy: -124.748 Base-Backbone interact. energy: -0.348 local terms energy: -128.032481 where: bonds (distance) C4'-P energy: -21.223 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -30.505 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -358.434425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.434425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.509351 (E_RNA) where: Base-Base interactions energy: -255.794 where: short stacking energy: -116.800 Base-Backbone interact. energy: 0.137 local terms energy: -102.852466 where: bonds (distance) C4'-P energy: -23.798 bonds (distance) P-C4' energy: -22.652 flat angles C4'-P-C4' energy: -20.775 flat angles P-C4'-P energy: -11.086 tors. eta vs tors. theta energy: -24.541 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -375.879261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.879261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.998259 (E_RNA) where: Base-Base interactions energy: -255.555 where: short stacking energy: -112.962 Base-Backbone interact. energy: 1.137 local terms energy: -121.580149 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -26.391 flat angles P-C4'-P energy: -19.289 tors. eta vs tors. theta energy: -27.349 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -338.843172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.843172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.937592 (E_RNA) where: Base-Base interactions energy: -226.350 where: short stacking energy: -98.973 Base-Backbone interact. energy: -0.572 local terms energy: -112.015180 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -24.649 flat angles C4'-P-C4' energy: -26.682 flat angles P-C4'-P energy: -13.436 tors. eta vs tors. theta energy: -25.483 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -327.338819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.338819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.437079 (E_RNA) where: Base-Base interactions energy: -226.785 where: short stacking energy: -92.018 Base-Backbone interact. energy: -0.322 local terms energy: -100.330518 where: bonds (distance) C4'-P energy: -13.902 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -27.519 flat angles P-C4'-P energy: -16.021 tors. eta vs tors. theta energy: -18.880 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -297.116008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.116008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.056988 (E_RNA) where: Base-Base interactions energy: -211.613 where: short stacking energy: -84.003 Base-Backbone interact. energy: 0.156 local terms energy: -92.600121 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -17.350 flat angles C4'-P-C4' energy: -24.517 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -12.611 Dist. restrs. and SS energy: 6.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -292.321259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.321259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.610816 (E_RNA) where: Base-Base interactions energy: -200.107 where: short stacking energy: -77.952 Base-Backbone interact. energy: -0.447 local terms energy: -98.056446 where: bonds (distance) C4'-P energy: -18.034 bonds (distance) P-C4' energy: -24.727 flat angles C4'-P-C4' energy: -27.164 flat angles P-C4'-P energy: -12.155 tors. eta vs tors. theta energy: -15.976 Dist. restrs. and SS energy: 6.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -276.629895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.629895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.547385 (E_RNA) where: Base-Base interactions energy: -193.153 where: short stacking energy: -82.251 Base-Backbone interact. energy: -0.064 local terms energy: -92.330744 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -29.982 flat angles C4'-P-C4' energy: -19.028 flat angles P-C4'-P energy: -9.239 tors. eta vs tors. theta energy: -13.179 Dist. restrs. and SS energy: 8.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -290.394112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.394112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.651909 (E_RNA) where: Base-Base interactions energy: -213.269 where: short stacking energy: -82.766 Base-Backbone interact. energy: -0.167 local terms energy: -83.216043 where: bonds (distance) C4'-P energy: -15.245 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -20.240 flat angles P-C4'-P energy: -14.662 tors. eta vs tors. theta energy: -13.520 Dist. restrs. and SS energy: 6.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -387.589844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.589844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.904465 (E_RNA) where: Base-Base interactions energy: -255.847 where: short stacking energy: -116.224 Base-Backbone interact. energy: -0.561 local terms energy: -131.496181 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -31.953 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -371.977619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.977619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.367495 (E_RNA) where: Base-Base interactions energy: -252.824 where: short stacking energy: -117.614 Base-Backbone interact. energy: -0.159 local terms energy: -119.384786 where: bonds (distance) C4'-P energy: -22.303 bonds (distance) P-C4' energy: -23.815 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -17.427 tors. eta vs tors. theta energy: -27.117 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -381.773440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.773440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.842608 (E_RNA) where: Base-Base interactions energy: -261.422 where: short stacking energy: -117.169 Base-Backbone interact. energy: -0.202 local terms energy: -120.218694 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -25.272 flat angles P-C4'-P energy: -15.298 tors. eta vs tors. theta energy: -28.467 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -359.873951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.873951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.048421 (E_RNA) where: Base-Base interactions energy: -246.008 where: short stacking energy: -113.027 Base-Backbone interact. energy: -0.694 local terms energy: -113.345591 where: bonds (distance) C4'-P energy: -21.530 bonds (distance) P-C4' energy: -18.151 flat angles C4'-P-C4' energy: -25.225 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -27.787 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -336.247829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.247829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.336940 (E_RNA) where: Base-Base interactions energy: -237.246 where: short stacking energy: -101.929 Base-Backbone interact. energy: -1.301 local terms energy: -97.789756 where: bonds (distance) C4'-P energy: -18.047 bonds (distance) P-C4' energy: -20.162 flat angles C4'-P-C4' energy: -27.306 flat angles P-C4'-P energy: -14.302 tors. eta vs tors. theta energy: -17.973 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -340.283390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.283390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.371583 (E_RNA) where: Base-Base interactions energy: -224.594 where: short stacking energy: -92.249 Base-Backbone interact. energy: -0.272 local terms energy: -115.506011 where: bonds (distance) C4'-P energy: -18.937 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -17.815 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -29.448 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -321.519094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.519094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.463997 (E_RNA) where: Base-Base interactions energy: -205.392 where: short stacking energy: -88.827 Base-Backbone interact. energy: -1.899 local terms energy: -120.922403 where: bonds (distance) C4'-P energy: -27.007 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -22.698 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -22.344 Dist. restrs. and SS energy: 5.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.749 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -304.801417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.801417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.651899 (E_RNA) where: Base-Base interactions energy: -213.983 where: short stacking energy: -77.077 Base-Backbone interact. energy: -0.699 local terms energy: -95.969525 where: bonds (distance) C4'-P energy: -27.077 bonds (distance) P-C4' energy: -20.198 flat angles C4'-P-C4' energy: -23.555 flat angles P-C4'-P energy: -12.774 tors. eta vs tors. theta energy: -12.366 Dist. restrs. and SS energy: 5.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -283.760321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.760321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.129024 (E_RNA) where: Base-Base interactions energy: -190.332 where: short stacking energy: -81.489 Base-Backbone interact. energy: 0.283 local terms energy: -100.080739 where: bonds (distance) C4'-P energy: -21.599 bonds (distance) P-C4' energy: -20.047 flat angles C4'-P-C4' energy: -21.826 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -17.570 Dist. restrs. and SS energy: 6.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -272.490489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.490489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.184789 (E_RNA) where: Base-Base interactions energy: -193.214 where: short stacking energy: -80.386 Base-Backbone interact. energy: 0.208 local terms energy: -86.179667 where: bonds (distance) C4'-P energy: -14.157 bonds (distance) P-C4' energy: -24.148 flat angles C4'-P-C4' energy: -23.052 flat angles P-C4'-P energy: -16.335 tors. eta vs tors. theta energy: -8.488 Dist. restrs. and SS energy: 6.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -393.421801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.421801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.421801 (E_RNA) where: Base-Base interactions energy: -259.407 where: short stacking energy: -121.582 Base-Backbone interact. energy: -0.225 local terms energy: -133.789519 where: bonds (distance) C4'-P energy: -27.106 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -29.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -375.472339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.472339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.530252 (E_RNA) where: Base-Base interactions energy: -253.853 where: short stacking energy: -109.940 Base-Backbone interact. energy: 0.652 local terms energy: -122.329409 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -22.126 flat angles C4'-P-C4' energy: -27.516 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -30.118 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -364.181187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.181187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.242380 (E_RNA) where: Base-Base interactions energy: -249.319 where: short stacking energy: -114.060 Base-Backbone interact. energy: -1.136 local terms energy: -113.787412 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -27.043 flat angles P-C4'-P energy: -15.641 tors. eta vs tors. theta energy: -23.069 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -341.427470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.427470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.436247 (E_RNA) where: Base-Base interactions energy: -238.575 where: short stacking energy: -98.254 Base-Backbone interact. energy: 1.088 local terms energy: -103.949950 where: bonds (distance) C4'-P energy: -21.038 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -25.388 flat angles P-C4'-P energy: -12.963 tors. eta vs tors. theta energy: -19.108 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -351.566151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.566151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.668570 (E_RNA) where: Base-Base interactions energy: -243.744 where: short stacking energy: -110.333 Base-Backbone interact. energy: -1.333 local terms energy: -106.591899 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -14.797 flat angles C4'-P-C4' energy: -22.185 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -25.324 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -344.007680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.007680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.374677 (E_RNA) where: Base-Base interactions energy: -231.536 where: short stacking energy: -91.356 Base-Backbone interact. energy: -1.428 local terms energy: -111.410940 where: bonds (distance) C4'-P energy: -19.371 bonds (distance) P-C4' energy: -18.968 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -25.153 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -285.373734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.373734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.839956 (E_RNA) where: Base-Base interactions energy: -189.159 where: short stacking energy: -75.862 Base-Backbone interact. energy: -0.360 local terms energy: -102.337823 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -16.133 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -16.871 Dist. restrs. and SS energy: 6.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -304.488171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.488171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.757510 (E_RNA) where: Base-Base interactions energy: -214.229 where: short stacking energy: -84.731 Base-Backbone interact. energy: -0.123 local terms energy: -97.406050 where: bonds (distance) C4'-P energy: -21.438 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -20.630 flat angles P-C4'-P energy: -14.854 tors. eta vs tors. theta energy: -17.859 Dist. restrs. and SS energy: 7.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -273.613731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.613731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.017706 (E_RNA) where: Base-Base interactions energy: -187.652 where: short stacking energy: -80.737 Base-Backbone interact. energy: -0.445 local terms energy: -90.993688 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -17.420 flat angles C4'-P-C4' energy: -16.534 flat angles P-C4'-P energy: -15.962 tors. eta vs tors. theta energy: -20.154 Dist. restrs. and SS energy: 5.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -285.172966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.172966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.728334 (E_RNA) where: Base-Base interactions energy: -207.564 where: short stacking energy: -81.574 Base-Backbone interact. energy: 0.891 local terms energy: -85.055357 where: bonds (distance) C4'-P energy: -15.911 bonds (distance) P-C4' energy: -17.244 flat angles C4'-P-C4' energy: -20.631 flat angles P-C4'-P energy: -15.556 tors. eta vs tors. theta energy: -15.714 Dist. restrs. and SS energy: 6.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -392.557964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.557964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.858505 (E_RNA) where: Base-Base interactions energy: -263.213 where: short stacking energy: -126.034 Base-Backbone interact. energy: 0.883 local terms energy: -130.528059 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -30.100 flat angles C4'-P-C4' energy: -26.192 flat angles P-C4'-P energy: -16.109 tors. eta vs tors. theta energy: -33.535 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -380.119447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.119447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.358929 (E_RNA) where: Base-Base interactions energy: -262.909 where: short stacking energy: -119.940 Base-Backbone interact. energy: -0.081 local terms energy: -117.368945 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -20.977 flat angles C4'-P-C4' energy: -27.353 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -23.160 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -335.660260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.660260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.719673 (E_RNA) where: Base-Base interactions energy: -236.299 where: short stacking energy: -100.546 Base-Backbone interact. energy: -1.228 local terms energy: -98.192749 where: bonds (distance) C4'-P energy: -19.042 bonds (distance) P-C4' energy: -21.510 flat angles C4'-P-C4' energy: -21.843 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -16.876 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -360.932815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.932815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.957616 (E_RNA) where: Base-Base interactions energy: -251.964 where: short stacking energy: -112.356 Base-Backbone interact. energy: -0.081 local terms energy: -108.912522 where: bonds (distance) C4'-P energy: -17.408 bonds (distance) P-C4' energy: -29.295 flat angles C4'-P-C4' energy: -19.186 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -25.325 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -357.152198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.152198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.305442 (E_RNA) where: Base-Base interactions energy: -241.328 where: short stacking energy: -109.614 Base-Backbone interact. energy: -0.548 local terms energy: -115.429886 where: bonds (distance) C4'-P energy: -20.858 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -26.221 flat angles P-C4'-P energy: -15.778 tors. eta vs tors. theta energy: -26.172 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -364.254886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.254886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.411801 (E_RNA) where: Base-Base interactions energy: -244.403 where: short stacking energy: -107.198 Base-Backbone interact. energy: -0.173 local terms energy: -119.835510 where: bonds (distance) C4'-P energy: -24.706 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -28.469 flat angles P-C4'-P energy: -14.280 tors. eta vs tors. theta energy: -27.154 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -294.816275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.816275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.596580 (E_RNA) where: Base-Base interactions energy: -201.260 where: short stacking energy: -80.742 Base-Backbone interact. energy: -0.336 local terms energy: -101.000478 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -21.851 flat angles P-C4'-P energy: -12.322 tors. eta vs tors. theta energy: -19.349 Dist. restrs. and SS energy: 7.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -279.728722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.728722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.126015 (E_RNA) where: Base-Base interactions energy: -200.846 where: short stacking energy: -82.850 Base-Backbone interact. energy: -0.718 local terms energy: -84.562425 where: bonds (distance) C4'-P energy: -15.319 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -13.649 flat angles P-C4'-P energy: -10.525 tors. eta vs tors. theta energy: -17.061 Dist. restrs. and SS energy: 6.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -262.073603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.073603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.411675 (E_RNA) where: Base-Base interactions energy: -188.869 where: short stacking energy: -79.113 Base-Backbone interact. energy: -0.420 local terms energy: -80.121999 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -20.721 flat angles C4'-P-C4' energy: -15.098 flat angles P-C4'-P energy: -8.373 tors. eta vs tors. theta energy: -14.535 Dist. restrs. and SS energy: 7.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -294.617875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.617875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.195280 (E_RNA) where: Base-Base interactions energy: -199.592 where: short stacking energy: -87.530 Base-Backbone interact. energy: 0.334 local terms energy: -101.937352 where: bonds (distance) C4'-P energy: -20.179 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -26.552 flat angles P-C4'-P energy: -15.621 tors. eta vs tors. theta energy: -16.617 Dist. restrs. and SS energy: 6.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -378.952226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.952226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.962078 (E_RNA) where: Base-Base interactions energy: -246.831 where: short stacking energy: -109.738 Base-Backbone interact. energy: -0.064 local terms energy: -132.067162 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -29.836 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -19.622 tors. eta vs tors. theta energy: -29.766 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -397.287494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.287494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.323602 (E_RNA) where: Base-Base interactions energy: -261.208 where: short stacking energy: -122.289 Base-Backbone interact. energy: -0.673 local terms energy: -135.443199 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -28.267 flat angles C4'-P-C4' energy: -27.858 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -30.736 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -332.948757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.948757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.069390 (E_RNA) where: Base-Base interactions energy: -239.874 where: short stacking energy: -95.437 Base-Backbone interact. energy: -0.582 local terms energy: -92.613790 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -23.826 flat angles C4'-P-C4' energy: -24.244 flat angles P-C4'-P energy: -6.794 tors. eta vs tors. theta energy: -12.372 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -351.718687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.718687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.917755 (E_RNA) where: Base-Base interactions energy: -235.592 where: short stacking energy: -94.882 Base-Backbone interact. energy: 0.721 local terms energy: -117.046891 where: bonds (distance) C4'-P energy: -18.742 bonds (distance) P-C4' energy: -30.400 flat angles C4'-P-C4' energy: -23.651 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -27.742 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -350.063275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.063275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.241996 (E_RNA) where: Base-Base interactions energy: -245.501 where: short stacking energy: -102.930 Base-Backbone interact. energy: -0.204 local terms energy: -104.537201 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -16.936 flat angles C4'-P-C4' energy: -26.279 flat angles P-C4'-P energy: -15.779 tors. eta vs tors. theta energy: -19.768 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -343.645999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.645999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.778562 (E_RNA) where: Base-Base interactions energy: -232.124 where: short stacking energy: -103.961 Base-Backbone interact. energy: -0.563 local terms energy: -111.091467 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -29.404 flat angles C4'-P-C4' energy: -19.699 flat angles P-C4'-P energy: -12.830 tors. eta vs tors. theta energy: -26.429 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -282.054160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.054160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.887629 (E_RNA) where: Base-Base interactions energy: -201.567 where: short stacking energy: -80.248 Base-Backbone interact. energy: -0.749 local terms energy: -85.571510 where: bonds (distance) C4'-P energy: -15.778 bonds (distance) P-C4' energy: -22.369 flat angles C4'-P-C4' energy: -15.947 flat angles P-C4'-P energy: -17.357 tors. eta vs tors. theta energy: -14.121 Dist. restrs. and SS energy: 5.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -287.449991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.449991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.786410 (E_RNA) where: Base-Base interactions energy: -205.256 where: short stacking energy: -93.847 Base-Backbone interact. energy: -0.383 local terms energy: -89.147560 where: bonds (distance) C4'-P energy: -17.219 bonds (distance) P-C4' energy: -15.698 flat angles C4'-P-C4' energy: -25.660 flat angles P-C4'-P energy: -11.901 tors. eta vs tors. theta energy: -18.670 Dist. restrs. and SS energy: 7.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -267.320750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.320750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.415859 (E_RNA) where: Base-Base interactions energy: -177.365 where: short stacking energy: -82.133 Base-Backbone interact. energy: -0.364 local terms energy: -97.686391 where: bonds (distance) C4'-P energy: -22.945 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -20.646 flat angles P-C4'-P energy: -8.569 tors. eta vs tors. theta energy: -18.576 Dist. restrs. and SS energy: 8.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -259.195363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.195363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.705154 (E_RNA) where: Base-Base interactions energy: -182.238 where: short stacking energy: -78.875 Base-Backbone interact. energy: -0.411 local terms energy: -81.056524 where: bonds (distance) C4'-P energy: -17.528 bonds (distance) P-C4' energy: -18.246 flat angles C4'-P-C4' energy: -16.862 flat angles P-C4'-P energy: -10.679 tors. eta vs tors. theta energy: -17.741 Dist. restrs. and SS energy: 4.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -391.439928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.439928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.490102 (E_RNA) where: Base-Base interactions energy: -268.334 where: short stacking energy: -117.456 Base-Backbone interact. energy: -0.613 local terms energy: -122.542194 where: bonds (distance) C4'-P energy: -21.359 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -25.889 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: -28.982 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -378.492195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.492195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.566296 (E_RNA) where: Base-Base interactions energy: -254.085 where: short stacking energy: -111.761 Base-Backbone interact. energy: -0.173 local terms energy: -124.308997 where: bonds (distance) C4'-P energy: -25.715 bonds (distance) P-C4' energy: -29.784 flat angles C4'-P-C4' energy: -27.338 flat angles P-C4'-P energy: -8.796 tors. eta vs tors. theta energy: -32.676 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -362.836333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.836333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.103032 (E_RNA) where: Base-Base interactions energy: -243.013 where: short stacking energy: -103.524 Base-Backbone interact. energy: 1.627 local terms energy: -121.717523 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -24.588 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -341.902717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.902717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.322390 (E_RNA) where: Base-Base interactions energy: -248.507 where: short stacking energy: -109.643 Base-Backbone interact. energy: -0.429 local terms energy: -93.386138 where: bonds (distance) C4'-P energy: -17.174 bonds (distance) P-C4' energy: -18.451 flat angles C4'-P-C4' energy: -24.112 flat angles P-C4'-P energy: -14.330 tors. eta vs tors. theta energy: -19.319 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -360.220316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.220316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.427983 (E_RNA) where: Base-Base interactions energy: -239.161 where: short stacking energy: -103.277 Base-Backbone interact. energy: -0.768 local terms energy: -120.499026 where: bonds (distance) C4'-P energy: -22.390 bonds (distance) P-C4' energy: -24.890 flat angles C4'-P-C4' energy: -25.959 flat angles P-C4'-P energy: -18.358 tors. eta vs tors. theta energy: -28.902 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -328.520256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.520256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.877084 (E_RNA) where: Base-Base interactions energy: -226.519 where: short stacking energy: -100.186 Base-Backbone interact. energy: -0.248 local terms energy: -102.109528 where: bonds (distance) C4'-P energy: -22.283 bonds (distance) P-C4' energy: -20.097 flat angles C4'-P-C4' energy: -24.692 flat angles P-C4'-P energy: -14.744 tors. eta vs tors. theta energy: -20.293 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -297.969914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.969914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.155977 (E_RNA) where: Base-Base interactions energy: -216.982 where: short stacking energy: -94.887 Base-Backbone interact. energy: -0.533 local terms energy: -85.640222 where: bonds (distance) C4'-P energy: -20.080 bonds (distance) P-C4' energy: -20.638 flat angles C4'-P-C4' energy: -17.817 flat angles P-C4'-P energy: -6.598 tors. eta vs tors. theta energy: -20.506 Dist. restrs. and SS energy: 5.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -282.105700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.105700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.364126 (E_RNA) where: Base-Base interactions energy: -194.149 where: short stacking energy: -85.024 Base-Backbone interact. energy: -0.364 local terms energy: -96.850839 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -13.800 flat angles C4'-P-C4' energy: -25.165 flat angles P-C4'-P energy: -10.513 tors. eta vs tors. theta energy: -21.688 Dist. restrs. and SS energy: 9.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -265.544503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.544503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.119485 (E_RNA) where: Base-Base interactions energy: -181.358 where: short stacking energy: -76.753 Base-Backbone interact. energy: -0.512 local terms energy: -90.249666 where: bonds (distance) C4'-P energy: -15.394 bonds (distance) P-C4' energy: -17.692 flat angles C4'-P-C4' energy: -20.986 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -15.544 Dist. restrs. and SS energy: 6.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -263.875213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.875213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.637449 (E_RNA) where: Base-Base interactions energy: -177.333 where: short stacking energy: -74.709 Base-Backbone interact. energy: 0.911 local terms energy: -95.215668 where: bonds (distance) C4'-P energy: -18.047 bonds (distance) P-C4' energy: -19.872 flat angles C4'-P-C4' energy: -26.076 flat angles P-C4'-P energy: -17.309 tors. eta vs tors. theta energy: -13.910 Dist. restrs. and SS energy: 7.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -391.397429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.397429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.436822 (E_RNA) where: Base-Base interactions energy: -263.698 where: short stacking energy: -123.154 Base-Backbone interact. energy: -0.181 local terms energy: -127.558435 where: bonds (distance) C4'-P energy: -25.586 bonds (distance) P-C4' energy: -24.549 flat angles C4'-P-C4' energy: -27.249 flat angles P-C4'-P energy: -17.499 tors. eta vs tors. theta energy: -32.676 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -358.602473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.602473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.637930 (E_RNA) where: Base-Base interactions energy: -242.577 where: short stacking energy: -104.119 Base-Backbone interact. energy: 0.359 local terms energy: -116.420042 where: bonds (distance) C4'-P energy: -25.011 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -23.020 flat angles P-C4'-P energy: -17.169 tors. eta vs tors. theta energy: -25.495 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -387.953048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.953048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.074744 (E_RNA) where: Base-Base interactions energy: -260.741 where: short stacking energy: -119.775 Base-Backbone interact. energy: -0.006 local terms energy: -127.328464 where: bonds (distance) C4'-P energy: -24.593 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -15.496 tors. eta vs tors. theta energy: -31.438 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -341.730897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.730897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.980361 (E_RNA) where: Base-Base interactions energy: -233.844 where: short stacking energy: -99.421 Base-Backbone interact. energy: -0.569 local terms energy: -107.567055 where: bonds (distance) C4'-P energy: -21.215 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -20.309 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -20.726 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -365.315203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.315203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.574533 (E_RNA) where: Base-Base interactions energy: -241.100 where: short stacking energy: -103.403 Base-Backbone interact. energy: -0.369 local terms energy: -124.105417 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -27.161 flat angles C4'-P-C4' energy: -27.175 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: -25.853 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -297.432844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.432844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.655852 (E_RNA) where: Base-Base interactions energy: -205.993 where: short stacking energy: -83.983 Base-Backbone interact. energy: -0.608 local terms energy: -97.054709 where: bonds (distance) C4'-P energy: -20.176 bonds (distance) P-C4' energy: -19.470 flat angles C4'-P-C4' energy: -23.466 flat angles P-C4'-P energy: -13.132 tors. eta vs tors. theta energy: -20.811 Dist. restrs. and SS energy: 6.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -324.137964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.137964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.559577 (E_RNA) where: Base-Base interactions energy: -218.185 where: short stacking energy: -92.972 Base-Backbone interact. energy: -0.394 local terms energy: -105.979937 where: bonds (distance) C4'-P energy: -15.699 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -23.276 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -19.371 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -285.936202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.936202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.484923 (E_RNA) where: Base-Base interactions energy: -200.306 where: short stacking energy: -89.482 Base-Backbone interact. energy: -0.133 local terms energy: -91.046466 where: bonds (distance) C4'-P energy: -14.827 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -25.839 flat angles P-C4'-P energy: -9.405 tors. eta vs tors. theta energy: -19.176 Dist. restrs. and SS energy: 5.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -292.915178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.915178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.123825 (E_RNA) where: Base-Base interactions energy: -211.103 where: short stacking energy: -83.942 Base-Backbone interact. energy: -0.188 local terms energy: -87.833371 where: bonds (distance) C4'-P energy: -13.529 bonds (distance) P-C4' energy: -20.094 flat angles C4'-P-C4' energy: -22.169 flat angles P-C4'-P energy: -16.804 tors. eta vs tors. theta energy: -15.237 Dist. restrs. and SS energy: 6.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -251.402736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.402736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.950560 (E_RNA) where: Base-Base interactions energy: -168.700 where: short stacking energy: -70.443 Base-Backbone interact. energy: -0.907 local terms energy: -87.343042 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -25.475 flat angles C4'-P-C4' energy: -16.873 flat angles P-C4'-P energy: -8.147 tors. eta vs tors. theta energy: -11.284 Dist. restrs. and SS energy: 5.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -394.972288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.972288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.116728 (E_RNA) where: Base-Base interactions energy: -259.897 where: short stacking energy: -121.626 Base-Backbone interact. energy: 0.970 local terms energy: -136.189364 where: bonds (distance) C4'-P energy: -29.336 bonds (distance) P-C4' energy: -24.111 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -18.791 tors. eta vs tors. theta energy: -33.646 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -365.293343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.293343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.345267 (E_RNA) where: Base-Base interactions energy: -249.171 where: short stacking energy: -107.979 Base-Backbone interact. energy: 1.030 local terms energy: -117.203630 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -18.402 flat angles C4'-P-C4' energy: -23.048 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -25.932 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -371.607153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.607153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.941244 (E_RNA) where: Base-Base interactions energy: -253.659 where: short stacking energy: -118.993 Base-Backbone interact. energy: -0.005 local terms energy: -118.277613 where: bonds (distance) C4'-P energy: -19.177 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -25.459 flat angles P-C4'-P energy: -15.772 tors. eta vs tors. theta energy: -30.617 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -328.529843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.529843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.564984 (E_RNA) where: Base-Base interactions energy: -216.667 where: short stacking energy: -85.826 Base-Backbone interact. energy: -1.523 local terms energy: -110.374445 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -27.544 flat angles P-C4'-P energy: -18.271 tors. eta vs tors. theta energy: -16.174 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -352.616432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.616432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.668284 (E_RNA) where: Base-Base interactions energy: -244.204 where: short stacking energy: -105.451 Base-Backbone interact. energy: 0.205 local terms energy: -108.669467 where: bonds (distance) C4'-P energy: -19.849 bonds (distance) P-C4' energy: -22.344 flat angles C4'-P-C4' energy: -26.637 flat angles P-C4'-P energy: -16.876 tors. eta vs tors. theta energy: -22.964 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -323.467281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.467281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.921122 (E_RNA) where: Base-Base interactions energy: -219.876 where: short stacking energy: -84.809 Base-Backbone interact. energy: -0.425 local terms energy: -110.620064 where: bonds (distance) C4'-P energy: -25.546 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -17.918 flat angles P-C4'-P energy: -13.117 tors. eta vs tors. theta energy: -27.611 Dist. restrs. and SS energy: 7.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -297.586802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.586802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.123247 (E_RNA) where: Base-Base interactions energy: -200.925 where: short stacking energy: -93.855 Base-Backbone interact. energy: -0.234 local terms energy: -103.963727 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -18.561 flat angles C4'-P-C4' energy: -23.494 flat angles P-C4'-P energy: -17.309 tors. eta vs tors. theta energy: -22.456 Dist. restrs. and SS energy: 7.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -307.205175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.205175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.587631 (E_RNA) where: Base-Base interactions energy: -213.923 where: short stacking energy: -87.133 Base-Backbone interact. energy: -0.997 local terms energy: -92.667525 where: bonds (distance) C4'-P energy: -17.632 bonds (distance) P-C4' energy: -18.711 flat angles C4'-P-C4' energy: -21.619 flat angles P-C4'-P energy: -13.780 tors. eta vs tors. theta energy: -20.925 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -297.127838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.127838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.858990 (E_RNA) where: Base-Base interactions energy: -204.852 where: short stacking energy: -94.009 Base-Backbone interact. energy: -0.094 local terms energy: -97.912972 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -20.691 flat angles C4'-P-C4' energy: -19.274 flat angles P-C4'-P energy: -16.261 tors. eta vs tors. theta energy: -21.811 Dist. restrs. and SS energy: 5.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -254.378731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.378731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.954822 (E_RNA) where: Base-Base interactions energy: -179.234 where: short stacking energy: -77.669 Base-Backbone interact. energy: -0.342 local terms energy: -81.378719 where: bonds (distance) C4'-P energy: -16.317 bonds (distance) P-C4' energy: -19.144 flat angles C4'-P-C4' energy: -19.223 flat angles P-C4'-P energy: -18.500 tors. eta vs tors. theta energy: -8.195 Dist. restrs. and SS energy: 6.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -392.052772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.052772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.076147 (E_RNA) where: Base-Base interactions energy: -265.141 where: short stacking energy: -118.025 Base-Backbone interact. energy: -0.210 local terms energy: -126.725292 where: bonds (distance) C4'-P energy: -28.984 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -14.275 tors. eta vs tors. theta energy: -30.585 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -381.575125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.575125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.881047 (E_RNA) where: Base-Base interactions energy: -263.159 where: short stacking energy: -114.899 Base-Backbone interact. energy: -0.467 local terms energy: -118.254934 where: bonds (distance) C4'-P energy: -24.457 bonds (distance) P-C4' energy: -21.052 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -16.754 tors. eta vs tors. theta energy: -27.032 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -349.168549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.168549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.322172 (E_RNA) where: Base-Base interactions energy: -235.827 where: short stacking energy: -100.641 Base-Backbone interact. energy: -0.880 local terms energy: -113.132728 where: bonds (distance) C4'-P energy: -28.054 bonds (distance) P-C4' energy: -22.748 flat angles C4'-P-C4' energy: -20.933 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -22.836 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -351.090580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.090580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.333751 (E_RNA) where: Base-Base interactions energy: -236.513 where: short stacking energy: -103.133 Base-Backbone interact. energy: -1.102 local terms energy: -113.718494 where: bonds (distance) C4'-P energy: -21.488 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -25.728 flat angles P-C4'-P energy: -14.930 tors. eta vs tors. theta energy: -25.516 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -323.193053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.193053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.352675 (E_RNA) where: Base-Base interactions energy: -223.976 where: short stacking energy: -93.943 Base-Backbone interact. energy: -0.502 local terms energy: -98.977694 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -17.451 flat angles P-C4'-P energy: -14.512 tors. eta vs tors. theta energy: -20.920 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -333.644334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.644334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.414338 (E_RNA) where: Base-Base interactions energy: -232.129 where: short stacking energy: -101.196 Base-Backbone interact. energy: 0.564 local terms energy: -107.849413 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -20.263 flat angles P-C4'-P energy: -15.464 tors. eta vs tors. theta energy: -25.888 Dist. restrs. and SS energy: 5.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -292.774119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.774119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.140624 (E_RNA) where: Base-Base interactions energy: -196.055 where: short stacking energy: -88.958 Base-Backbone interact. energy: -0.191 local terms energy: -102.895298 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -23.537 flat angles C4'-P-C4' energy: -25.695 flat angles P-C4'-P energy: -9.172 tors. eta vs tors. theta energy: -17.419 Dist. restrs. and SS energy: 6.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -325.182558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.182558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.344693 (E_RNA) where: Base-Base interactions energy: -233.019 where: short stacking energy: -99.803 Base-Backbone interact. energy: -0.485 local terms energy: -91.841149 where: bonds (distance) C4'-P energy: -22.386 bonds (distance) P-C4' energy: -18.907 flat angles C4'-P-C4' energy: -18.325 flat angles P-C4'-P energy: -10.965 tors. eta vs tors. theta energy: -21.258 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -291.071441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.071441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.082468 (E_RNA) where: Base-Base interactions energy: -210.517 where: short stacking energy: -87.526 Base-Backbone interact. energy: 0.495 local terms energy: -87.060802 where: bonds (distance) C4'-P energy: -26.290 bonds (distance) P-C4' energy: -12.050 flat angles C4'-P-C4' energy: -21.091 flat angles P-C4'-P energy: -9.220 tors. eta vs tors. theta energy: -18.410 Dist. restrs. and SS energy: 6.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -254.767222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.767222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.591717 (E_RNA) where: Base-Base interactions energy: -170.501 where: short stacking energy: -63.341 Base-Backbone interact. energy: 0.597 local terms energy: -92.688119 where: bonds (distance) C4'-P energy: -20.175 bonds (distance) P-C4' energy: -25.633 flat angles C4'-P-C4' energy: -19.470 flat angles P-C4'-P energy: -17.105 tors. eta vs tors. theta energy: -10.305 Dist. restrs. and SS energy: 7.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -390.259652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.259652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.470897 (E_RNA) where: Base-Base interactions energy: -258.102 where: short stacking energy: -117.464 Base-Backbone interact. energy: -0.459 local terms energy: -131.909192 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -30.417 flat angles C4'-P-C4' energy: -28.371 flat angles P-C4'-P energy: -18.041 tors. eta vs tors. theta energy: -31.731 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -386.834288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.834288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.952619 (E_RNA) where: Base-Base interactions energy: -262.227 where: short stacking energy: -117.154 Base-Backbone interact. energy: -0.214 local terms energy: -124.512244 where: bonds (distance) C4'-P energy: -27.523 bonds (distance) P-C4' energy: -21.437 flat angles C4'-P-C4' energy: -25.880 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -28.047 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -371.309030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.309030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.590655 (E_RNA) where: Base-Base interactions energy: -247.988 where: short stacking energy: -112.925 Base-Backbone interact. energy: -0.873 local terms energy: -122.729905 where: bonds (distance) C4'-P energy: -27.022 bonds (distance) P-C4' energy: -26.528 flat angles C4'-P-C4' energy: -25.294 flat angles P-C4'-P energy: -14.425 tors. eta vs tors. theta energy: -29.461 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -351.937493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.937493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.173615 (E_RNA) where: Base-Base interactions energy: -246.450 where: short stacking energy: -104.856 Base-Backbone interact. energy: 0.158 local terms energy: -105.882096 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -22.757 flat angles C4'-P-C4' energy: -19.960 flat angles P-C4'-P energy: -16.414 tors. eta vs tors. theta energy: -23.692 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -317.479009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.479009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.741152 (E_RNA) where: Base-Base interactions energy: -220.911 where: short stacking energy: -101.190 Base-Backbone interact. energy: 0.008 local terms energy: -103.837806 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -22.457 flat angles C4'-P-C4' energy: -23.928 flat angles P-C4'-P energy: -14.396 tors. eta vs tors. theta energy: -20.590 Dist. restrs. and SS energy: 7.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -330.921447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.921447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.035581 (E_RNA) where: Base-Base interactions energy: -234.143 where: short stacking energy: -102.681 Base-Backbone interact. energy: 0.750 local terms energy: -97.642636 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -23.832 flat angles P-C4'-P energy: -8.364 tors. eta vs tors. theta energy: -18.853 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -336.123075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.123075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.201077 (E_RNA) where: Base-Base interactions energy: -237.475 where: short stacking energy: -101.934 Base-Backbone interact. energy: -0.311 local terms energy: -98.414814 where: bonds (distance) C4'-P energy: -19.590 bonds (distance) P-C4' energy: -18.931 flat angles C4'-P-C4' energy: -21.666 flat angles P-C4'-P energy: -12.516 tors. eta vs tors. theta energy: -25.713 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -301.380985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.380985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.291049 (E_RNA) where: Base-Base interactions energy: -208.979 where: short stacking energy: -102.284 Base-Backbone interact. energy: -0.165 local terms energy: -99.146716 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -19.188 flat angles C4'-P-C4' energy: -23.497 flat angles P-C4'-P energy: -11.960 tors. eta vs tors. theta energy: -18.763 Dist. restrs. and SS energy: 6.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -275.206855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.206855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.076042 (E_RNA) where: Base-Base interactions energy: -184.061 where: short stacking energy: -69.273 Base-Backbone interact. energy: 0.241 local terms energy: -97.255242 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -22.761 flat angles P-C4'-P energy: -15.772 tors. eta vs tors. theta energy: -12.431 Dist. restrs. and SS energy: 5.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -257.384697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.384697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.136167 (E_RNA) where: Base-Base interactions energy: -182.000 where: short stacking energy: -74.506 Base-Backbone interact. energy: -0.830 local terms energy: -80.305603 where: bonds (distance) C4'-P energy: -15.248 bonds (distance) P-C4' energy: -24.777 flat angles C4'-P-C4' energy: -21.597 flat angles P-C4'-P energy: -10.763 tors. eta vs tors. theta energy: -7.920 Dist. restrs. and SS energy: 5.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -402.016063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.016063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.164813 (E_RNA) where: Base-Base interactions energy: -267.967 where: short stacking energy: -119.841 Base-Backbone interact. energy: -0.800 local terms energy: -133.397433 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -24.577 flat angles C4'-P-C4' energy: -24.180 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -31.635 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -389.461628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.461628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.470732 (E_RNA) where: Base-Base interactions energy: -260.018 where: short stacking energy: -118.502 Base-Backbone interact. energy: -1.952 local terms energy: -127.500620 where: bonds (distance) C4'-P energy: -19.135 bonds (distance) P-C4' energy: -29.564 flat angles C4'-P-C4' energy: -27.130 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -31.963 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -373.610792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.610792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.862721 (E_RNA) where: Base-Base interactions energy: -249.485 where: short stacking energy: -108.906 Base-Backbone interact. energy: 0.126 local terms energy: -124.503795 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -24.908 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -29.015 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -355.379875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.379875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.529318 (E_RNA) where: Base-Base interactions energy: -233.044 where: short stacking energy: -104.021 Base-Backbone interact. energy: -0.498 local terms energy: -121.987230 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -27.841 flat angles C4'-P-C4' energy: -22.060 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -24.733 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -318.202771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.202771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.113116 (E_RNA) where: Base-Base interactions energy: -216.137 where: short stacking energy: -104.133 Base-Backbone interact. energy: -0.103 local terms energy: -108.873512 where: bonds (distance) C4'-P energy: -19.358 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -21.417 flat angles P-C4'-P energy: -16.344 tors. eta vs tors. theta energy: -25.240 Dist. restrs. and SS energy: 6.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -337.148724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.148724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.405567 (E_RNA) where: Base-Base interactions energy: -227.348 where: short stacking energy: -102.130 Base-Backbone interact. energy: -0.129 local terms energy: -109.927923 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -21.540 flat angles C4'-P-C4' energy: -26.724 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -19.577 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -309.373081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.373081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.577920 (E_RNA) where: Base-Base interactions energy: -222.344 where: short stacking energy: -84.796 Base-Backbone interact. energy: 0.169 local terms energy: -87.403126 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -20.658 flat angles C4'-P-C4' energy: -13.055 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -12.721 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -274.875261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.875261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.314641 (E_RNA) where: Base-Base interactions energy: -183.209 where: short stacking energy: -72.225 Base-Backbone interact. energy: 0.195 local terms energy: -99.197248 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -20.607 flat angles C4'-P-C4' energy: -21.324 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -12.001 Dist. restrs. and SS energy: 6.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.897 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -274.727845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.727845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.719974 (E_RNA) where: Base-Base interactions energy: -191.205 where: short stacking energy: -88.733 Base-Backbone interact. energy: -0.775 local terms energy: -91.739708 where: bonds (distance) C4'-P energy: -15.995 bonds (distance) P-C4' energy: -19.423 flat angles C4'-P-C4' energy: -25.388 flat angles P-C4'-P energy: -13.235 tors. eta vs tors. theta energy: -17.699 Dist. restrs. and SS energy: 8.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -270.342521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.342521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.652201 (E_RNA) where: Base-Base interactions energy: -174.843 where: short stacking energy: -73.758 Base-Backbone interact. energy: -0.176 local terms energy: -102.633912 where: bonds (distance) C4'-P energy: -21.131 bonds (distance) P-C4' energy: -23.160 flat angles C4'-P-C4' energy: -27.289 flat angles P-C4'-P energy: -13.655 tors. eta vs tors. theta energy: -17.398 Dist. restrs. and SS energy: 7.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -383.244383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.244383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.299157 (E_RNA) where: Base-Base interactions energy: -248.603 where: short stacking energy: -108.923 Base-Backbone interact. energy: -0.666 local terms energy: -134.030172 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -29.095 flat angles P-C4'-P energy: -18.075 tors. eta vs tors. theta energy: -29.905 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -399.479970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.479970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.522810 (E_RNA) where: Base-Base interactions energy: -271.578 where: short stacking energy: -118.747 Base-Backbone interact. energy: -0.910 local terms energy: -127.034155 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -19.077 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -32.241 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -379.417237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.417237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.588771 (E_RNA) where: Base-Base interactions energy: -257.841 where: short stacking energy: -121.436 Base-Backbone interact. energy: -1.030 local terms energy: -120.955471 where: bonds (distance) C4'-P energy: -25.048 bonds (distance) P-C4' energy: -21.698 flat angles C4'-P-C4' energy: -24.032 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -29.224 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -362.735350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.735350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.787095 (E_RNA) where: Base-Base interactions energy: -245.919 where: short stacking energy: -108.575 Base-Backbone interact. energy: -0.123 local terms energy: -116.745768 where: bonds (distance) C4'-P energy: -18.942 bonds (distance) P-C4' energy: -22.298 flat angles C4'-P-C4' energy: -25.437 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -28.606 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -331.170151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.170151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.184697 (E_RNA) where: Base-Base interactions energy: -221.238 where: short stacking energy: -88.926 Base-Backbone interact. energy: 0.113 local terms energy: -110.060434 where: bonds (distance) C4'-P energy: -23.707 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -27.273 flat angles P-C4'-P energy: -18.228 tors. eta vs tors. theta energy: -14.744 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -317.832718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.832718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.672779 (E_RNA) where: Base-Base interactions energy: -207.324 where: short stacking energy: -96.023 Base-Backbone interact. energy: -0.075 local terms energy: -115.273208 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -26.024 flat angles C4'-P-C4' energy: -24.831 flat angles P-C4'-P energy: -16.771 tors. eta vs tors. theta energy: -24.485 Dist. restrs. and SS energy: 4.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -280.842500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.842500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.819463 (E_RNA) where: Base-Base interactions energy: -191.955 where: short stacking energy: -71.797 Base-Backbone interact. energy: -0.386 local terms energy: -94.478205 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -17.185 flat angles P-C4'-P energy: -14.374 tors. eta vs tors. theta energy: -11.093 Dist. restrs. and SS energy: 5.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -300.645265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.645265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.241990 (E_RNA) where: Base-Base interactions energy: -211.066 where: short stacking energy: -78.355 Base-Backbone interact. energy: -0.603 local terms energy: -89.572837 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -21.107 flat angles C4'-P-C4' energy: -19.622 flat angles P-C4'-P energy: -12.070 tors. eta vs tors. theta energy: -11.826 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -267.040354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.040354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.427323 (E_RNA) where: Base-Base interactions energy: -170.133 where: short stacking energy: -74.338 Base-Backbone interact. energy: -1.079 local terms energy: -105.215507 where: bonds (distance) C4'-P energy: -21.573 bonds (distance) P-C4' energy: -17.165 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: -20.740 Dist. restrs. and SS energy: 9.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -281.169804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.169804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.040823 (E_RNA) where: Base-Base interactions energy: -187.860 where: short stacking energy: -80.911 Base-Backbone interact. energy: -0.761 local terms energy: -98.420249 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -22.237 flat angles C4'-P-C4' energy: -22.527 flat angles P-C4'-P energy: -10.145 tors. eta vs tors. theta energy: -21.719 Dist. restrs. and SS energy: 5.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -396.329054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.329054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.378692 (E_RNA) where: Base-Base interactions energy: -266.239 where: short stacking energy: -124.324 Base-Backbone interact. energy: -0.214 local terms energy: -129.925461 where: bonds (distance) C4'-P energy: -21.099 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -31.294 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -378.877313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.877313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.170304 (E_RNA) where: Base-Base interactions energy: -243.977 where: short stacking energy: -115.037 Base-Backbone interact. energy: -0.512 local terms energy: -134.746498 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -32.184 flat angles C4'-P-C4' energy: -25.587 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -29.738 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -380.543512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.543512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.555247 (E_RNA) where: Base-Base interactions energy: -259.036 where: short stacking energy: -118.492 Base-Backbone interact. energy: -0.271 local terms energy: -121.248385 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -21.104 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -14.343 tors. eta vs tors. theta energy: -31.019 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -357.843375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.843375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.985379 (E_RNA) where: Base-Base interactions energy: -248.068 where: short stacking energy: -111.372 Base-Backbone interact. energy: -0.882 local terms energy: -109.121816 where: bonds (distance) C4'-P energy: -13.841 bonds (distance) P-C4' energy: -22.525 flat angles C4'-P-C4' energy: -22.969 flat angles P-C4'-P energy: -19.531 tors. eta vs tors. theta energy: -30.256 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -327.840204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.840204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.100154 (E_RNA) where: Base-Base interactions energy: -228.938 where: short stacking energy: -91.569 Base-Backbone interact. energy: 0.459 local terms energy: -99.621263 where: bonds (distance) C4'-P energy: -16.936 bonds (distance) P-C4' energy: -28.687 flat angles C4'-P-C4' energy: -25.302 flat angles P-C4'-P energy: -14.336 tors. eta vs tors. theta energy: -14.360 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -296.565444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.565444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.626736 (E_RNA) where: Base-Base interactions energy: -200.870 where: short stacking energy: -77.976 Base-Backbone interact. energy: -0.400 local terms energy: -101.357086 where: bonds (distance) C4'-P energy: -26.779 bonds (distance) P-C4' energy: -21.407 flat angles C4'-P-C4' energy: -24.664 flat angles P-C4'-P energy: -17.606 tors. eta vs tors. theta energy: -10.901 Dist. restrs. and SS energy: 6.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -294.560754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.560754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.493979 (E_RNA) where: Base-Base interactions energy: -198.678 where: short stacking energy: -82.800 Base-Backbone interact. energy: -0.078 local terms energy: -101.737320 where: bonds (distance) C4'-P energy: -24.009 bonds (distance) P-C4' energy: -18.563 flat angles C4'-P-C4' energy: -22.836 flat angles P-C4'-P energy: -15.176 tors. eta vs tors. theta energy: -21.153 Dist. restrs. and SS energy: 5.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -315.922400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.922400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.958947 (E_RNA) where: Base-Base interactions energy: -224.335 where: short stacking energy: -89.260 Base-Backbone interact. energy: -0.444 local terms energy: -91.786941 where: bonds (distance) C4'-P energy: -15.762 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -17.496 flat angles P-C4'-P energy: -14.961 tors. eta vs tors. theta energy: -16.914 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.607 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -266.551645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.551645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.917259 (E_RNA) where: Base-Base interactions energy: -188.467 where: short stacking energy: -78.865 Base-Backbone interact. energy: -0.663 local terms energy: -82.787605 where: bonds (distance) C4'-P energy: -14.423 bonds (distance) P-C4' energy: -23.723 flat angles C4'-P-C4' energy: -20.749 flat angles P-C4'-P energy: -12.285 tors. eta vs tors. theta energy: -11.607 Dist. restrs. and SS energy: 5.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -273.582490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.582490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.976685 (E_RNA) where: Base-Base interactions energy: -179.352 where: short stacking energy: -80.386 Base-Backbone interact. energy: -0.351 local terms energy: -100.273213 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -23.475 flat angles C4'-P-C4' energy: -25.563 flat angles P-C4'-P energy: -10.844 tors. eta vs tors. theta energy: -18.350 Dist. restrs. and SS energy: 6.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -383.500989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.500989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.655432 (E_RNA) where: Base-Base interactions energy: -259.317 where: short stacking energy: -114.694 Base-Backbone interact. energy: -0.219 local terms energy: -124.119357 where: bonds (distance) C4'-P energy: -23.471 bonds (distance) P-C4' energy: -26.770 flat angles C4'-P-C4' energy: -27.619 flat angles P-C4'-P energy: -18.779 tors. eta vs tors. theta energy: -27.481 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -397.146663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.146663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.376642 (E_RNA) where: Base-Base interactions energy: -270.849 where: short stacking energy: -128.788 Base-Backbone interact. energy: -0.403 local terms energy: -126.124401 where: bonds (distance) C4'-P energy: -28.381 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -24.696 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: -31.956 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -397.094997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.094997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.145276 (E_RNA) where: Base-Base interactions energy: -269.121 where: short stacking energy: -119.350 Base-Backbone interact. energy: -0.660 local terms energy: -127.363784 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -29.009 flat angles P-C4'-P energy: -17.408 tors. eta vs tors. theta energy: -27.530 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -364.143860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.143860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.469295 (E_RNA) where: Base-Base interactions energy: -243.712 where: short stacking energy: -115.205 Base-Backbone interact. energy: -0.428 local terms energy: -120.328373 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -23.507 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -26.318 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -292.794861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.794861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.005124 (E_RNA) where: Base-Base interactions energy: -201.888 where: short stacking energy: -81.112 Base-Backbone interact. energy: -0.766 local terms energy: -96.351292 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -16.727 flat angles C4'-P-C4' energy: -25.927 flat angles P-C4'-P energy: -12.542 tors. eta vs tors. theta energy: -14.262 Dist. restrs. and SS energy: 6.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -347.513011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.513011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.786202 (E_RNA) where: Base-Base interactions energy: -243.603 where: short stacking energy: -109.200 Base-Backbone interact. energy: -0.342 local terms energy: -103.841414 where: bonds (distance) C4'-P energy: -15.092 bonds (distance) P-C4' energy: -26.939 flat angles C4'-P-C4' energy: -23.789 flat angles P-C4'-P energy: -15.598 tors. eta vs tors. theta energy: -22.423 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -293.823802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.823802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.784319 (E_RNA) where: Base-Base interactions energy: -197.634 where: short stacking energy: -84.361 Base-Backbone interact. energy: -0.890 local terms energy: -97.296420 where: bonds (distance) C4'-P energy: -20.302 bonds (distance) P-C4' energy: -21.447 flat angles C4'-P-C4' energy: -20.559 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -16.163 Dist. restrs. and SS energy: 1.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -275.258746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.258746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.264524 (E_RNA) where: Base-Base interactions energy: -177.914 where: short stacking energy: -75.259 Base-Backbone interact. energy: -0.707 local terms energy: -102.643296 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -28.877 flat angles C4'-P-C4' energy: -26.570 flat angles P-C4'-P energy: -9.407 tors. eta vs tors. theta energy: -17.393 Dist. restrs. and SS energy: 6.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -266.471944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.471944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.564949 (E_RNA) where: Base-Base interactions energy: -186.909 where: short stacking energy: -76.229 Base-Backbone interact. energy: 0.054 local terms energy: -87.709916 where: bonds (distance) C4'-P energy: -21.633 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -23.859 flat angles P-C4'-P energy: -1.668 tors. eta vs tors. theta energy: -12.432 Dist. restrs. and SS energy: 8.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -274.153473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.153473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.976205 (E_RNA) where: Base-Base interactions energy: -185.352 where: short stacking energy: -71.931 Base-Backbone interact. energy: -0.580 local terms energy: -96.044176 where: bonds (distance) C4'-P energy: -17.848 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -20.868 flat angles P-C4'-P energy: -15.785 tors. eta vs tors. theta energy: -16.714 Dist. restrs. and SS energy: 7.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -378.557950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.557950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.711905 (E_RNA) where: Base-Base interactions energy: -257.459 where: short stacking energy: -117.159 Base-Backbone interact. energy: -0.688 local terms energy: -120.564719 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -23.834 flat angles P-C4'-P energy: -17.864 tors. eta vs tors. theta energy: -28.224 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -395.782936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.782936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.937306 (E_RNA) where: Base-Base interactions energy: -263.191 where: short stacking energy: -120.748 Base-Backbone interact. energy: 0.151 local terms energy: -132.896848 where: bonds (distance) C4'-P energy: -27.430 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: -32.262 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -371.526433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.526433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.606903 (E_RNA) where: Base-Base interactions energy: -249.583 where: short stacking energy: -103.534 Base-Backbone interact. energy: -1.152 local terms energy: -120.871996 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -24.237 flat angles P-C4'-P energy: -18.088 tors. eta vs tors. theta energy: -27.151 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -350.166900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.166900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.314330 (E_RNA) where: Base-Base interactions energy: -238.500 where: short stacking energy: -102.292 Base-Backbone interact. energy: -0.716 local terms energy: -111.105782 where: bonds (distance) C4'-P energy: -14.649 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -27.781 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -305.981397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.981397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.701319 (E_RNA) where: Base-Base interactions energy: -213.341 where: short stacking energy: -86.826 Base-Backbone interact. energy: -0.266 local terms energy: -99.094067 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -21.847 flat angles C4'-P-C4' energy: -22.269 flat angles P-C4'-P energy: -15.328 tors. eta vs tors. theta energy: -13.332 Dist. restrs. and SS energy: 6.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -316.768237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.768237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.364670 (E_RNA) where: Base-Base interactions energy: -213.609 where: short stacking energy: -88.201 Base-Backbone interact. energy: -0.285 local terms energy: -103.470235 where: bonds (distance) C4'-P energy: -26.613 bonds (distance) P-C4' energy: -22.801 flat angles C4'-P-C4' energy: -18.582 flat angles P-C4'-P energy: -18.458 tors. eta vs tors. theta energy: -17.017 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -290.551149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.551149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.778060 (E_RNA) where: Base-Base interactions energy: -202.673 where: short stacking energy: -88.065 Base-Backbone interact. energy: -0.820 local terms energy: -90.285458 where: bonds (distance) C4'-P energy: -24.225 bonds (distance) P-C4' energy: -17.894 flat angles C4'-P-C4' energy: -22.540 flat angles P-C4'-P energy: -12.685 tors. eta vs tors. theta energy: -12.941 Dist. restrs. and SS energy: 3.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -288.227325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.227325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.469757 (E_RNA) where: Base-Base interactions energy: -206.936 where: short stacking energy: -86.518 Base-Backbone interact. energy: -0.108 local terms energy: -85.426330 where: bonds (distance) C4'-P energy: -17.921 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -23.016 flat angles P-C4'-P energy: -12.701 tors. eta vs tors. theta energy: -10.462 Dist. restrs. and SS energy: 4.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -250.473906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.473906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.455318 (E_RNA) where: Base-Base interactions energy: -173.227 where: short stacking energy: -66.188 Base-Backbone interact. energy: -0.447 local terms energy: -84.781198 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -16.683 flat angles C4'-P-C4' energy: -22.017 flat angles P-C4'-P energy: -11.110 tors. eta vs tors. theta energy: -11.330 Dist. restrs. and SS energy: 7.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -301.659813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.659813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.152628 (E_RNA) where: Base-Base interactions energy: -211.202 where: short stacking energy: -92.346 Base-Backbone interact. energy: -0.119 local terms energy: -96.832208 where: bonds (distance) C4'-P energy: -17.236 bonds (distance) P-C4' energy: -21.540 flat angles C4'-P-C4' energy: -21.589 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -18.335 Dist. restrs. and SS energy: 6.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -404.646430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.646430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.797045 (E_RNA) where: Base-Base interactions energy: -265.783 where: short stacking energy: -123.621 Base-Backbone interact. energy: -0.628 local terms energy: -138.386266 where: bonds (distance) C4'-P energy: -29.055 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -26.594 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -33.622 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -384.648856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.648856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.664472 (E_RNA) where: Base-Base interactions energy: -259.984 where: short stacking energy: -121.582 Base-Backbone interact. energy: -0.956 local terms energy: -123.724811 where: bonds (distance) C4'-P energy: -26.952 bonds (distance) P-C4' energy: -26.352 flat angles C4'-P-C4' energy: -25.388 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: -27.412 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -381.864161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.864161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.297370 (E_RNA) where: Base-Base interactions energy: -257.494 where: short stacking energy: -120.664 Base-Backbone interact. energy: -0.282 local terms energy: -124.521639 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -23.857 flat angles C4'-P-C4' energy: -27.225 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -28.889 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -376.022241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.022241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.238133 (E_RNA) where: Base-Base interactions energy: -250.302 where: short stacking energy: -111.031 Base-Backbone interact. energy: 1.021 local terms energy: -126.956634 where: bonds (distance) C4'-P energy: -24.026 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -27.888 flat angles P-C4'-P energy: -18.509 tors. eta vs tors. theta energy: -30.830 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -332.408529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.408529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.666509 (E_RNA) where: Base-Base interactions energy: -227.006 where: short stacking energy: -90.918 Base-Backbone interact. energy: -0.205 local terms energy: -105.455723 where: bonds (distance) C4'-P energy: -21.782 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -27.242 flat angles P-C4'-P energy: -17.682 tors. eta vs tors. theta energy: -16.441 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -295.285484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.285484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.392702 (E_RNA) where: Base-Base interactions energy: -198.313 where: short stacking energy: -80.573 Base-Backbone interact. energy: -0.216 local terms energy: -102.862971 where: bonds (distance) C4'-P energy: -25.587 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -23.962 flat angles P-C4'-P energy: -14.290 tors. eta vs tors. theta energy: -13.292 Dist. restrs. and SS energy: 6.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -291.438053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.438053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.824517 (E_RNA) where: Base-Base interactions energy: -186.326 where: short stacking energy: -77.702 Base-Backbone interact. energy: -0.418 local terms energy: -111.080613 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -31.150 flat angles C4'-P-C4' energy: -24.786 flat angles P-C4'-P energy: -14.234 tors. eta vs tors. theta energy: -15.656 Dist. restrs. and SS energy: 6.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -297.925009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.925009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.077334 (E_RNA) where: Base-Base interactions energy: -205.392 where: short stacking energy: -92.110 Base-Backbone interact. energy: 0.122 local terms energy: -94.173763 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -16.092 flat angles P-C4'-P energy: -10.111 tors. eta vs tors. theta energy: -16.149 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -270.942874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.942874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.920218 (E_RNA) where: Base-Base interactions energy: -187.998 where: short stacking energy: -85.927 Base-Backbone interact. energy: -0.737 local terms energy: -89.207189 where: bonds (distance) C4'-P energy: -11.395 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -23.379 flat angles P-C4'-P energy: -10.646 tors. eta vs tors. theta energy: -18.069 Dist. restrs. and SS energy: 6.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -244.473704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.473704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.059597 (E_RNA) where: Base-Base interactions energy: -171.825 where: short stacking energy: -70.412 Base-Backbone interact. energy: -0.362 local terms energy: -84.872626 where: bonds (distance) C4'-P energy: -14.116 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -24.470 flat angles P-C4'-P energy: -13.104 tors. eta vs tors. theta energy: -6.040 Dist. restrs. and SS energy: 12.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -402.266604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.266604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.373566 (E_RNA) where: Base-Base interactions energy: -269.001 where: short stacking energy: -126.244 Base-Backbone interact. energy: -0.508 local terms energy: -132.863820 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -30.027 flat angles C4'-P-C4' energy: -26.887 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -35.579 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -380.634971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.634971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.664901 (E_RNA) where: Base-Base interactions energy: -260.352 where: short stacking energy: -122.649 Base-Backbone interact. energy: -0.021 local terms energy: -120.292023 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -24.802 flat angles P-C4'-P energy: -12.467 tors. eta vs tors. theta energy: -33.158 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -381.133534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.133534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.209733 (E_RNA) where: Base-Base interactions energy: -259.886 where: short stacking energy: -126.626 Base-Backbone interact. energy: -0.558 local terms energy: -120.766096 where: bonds (distance) C4'-P energy: -20.804 bonds (distance) P-C4' energy: -24.706 flat angles C4'-P-C4' energy: -23.012 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -29.076 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -364.190794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.190794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.333194 (E_RNA) where: Base-Base interactions energy: -247.604 where: short stacking energy: -106.431 Base-Backbone interact. energy: -0.601 local terms energy: -116.128299 where: bonds (distance) C4'-P energy: -22.912 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -23.614 flat angles P-C4'-P energy: -17.967 tors. eta vs tors. theta energy: -25.089 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -353.314237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.314237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.314237 (E_RNA) where: Base-Base interactions energy: -254.227 where: short stacking energy: -115.797 Base-Backbone interact. energy: -0.279 local terms energy: -98.808716 where: bonds (distance) C4'-P energy: -14.543 bonds (distance) P-C4' energy: -21.323 flat angles C4'-P-C4' energy: -25.022 flat angles P-C4'-P energy: -12.281 tors. eta vs tors. theta energy: -25.640 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -320.244197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.244197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.139624 (E_RNA) where: Base-Base interactions energy: -227.156 where: short stacking energy: -101.228 Base-Backbone interact. energy: -0.222 local terms energy: -98.762155 where: bonds (distance) C4'-P energy: -20.341 bonds (distance) P-C4' energy: -14.464 flat angles C4'-P-C4' energy: -23.141 flat angles P-C4'-P energy: -18.156 tors. eta vs tors. theta energy: -22.660 Dist. restrs. and SS energy: 5.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -288.134485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.134485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.424831 (E_RNA) where: Base-Base interactions energy: -202.545 where: short stacking energy: -79.183 Base-Backbone interact. energy: -0.354 local terms energy: -91.525508 where: bonds (distance) C4'-P energy: -19.146 bonds (distance) P-C4' energy: -21.281 flat angles C4'-P-C4' energy: -20.494 flat angles P-C4'-P energy: -17.009 tors. eta vs tors. theta energy: -13.595 Dist. restrs. and SS energy: 6.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -292.662592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.662592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.144887 (E_RNA) where: Base-Base interactions energy: -202.467 where: short stacking energy: -86.134 Base-Backbone interact. energy: -1.226 local terms energy: -91.527389 where: bonds (distance) C4'-P energy: -11.693 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -24.880 flat angles P-C4'-P energy: -12.838 tors. eta vs tors. theta energy: -15.290 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.075 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -256.100555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.100555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.730783 (E_RNA) where: Base-Base interactions energy: -173.455 where: short stacking energy: -69.791 Base-Backbone interact. energy: -0.187 local terms energy: -89.263282 where: bonds (distance) C4'-P energy: -19.187 bonds (distance) P-C4' energy: -24.102 flat angles C4'-P-C4' energy: -13.105 flat angles P-C4'-P energy: -13.486 tors. eta vs tors. theta energy: -19.384 Dist. restrs. and SS energy: 6.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -244.812208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.812208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.671811 (E_RNA) where: Base-Base interactions energy: -176.642 where: short stacking energy: -77.909 Base-Backbone interact. energy: 3.713 local terms energy: -77.743467 where: bonds (distance) C4'-P energy: -9.004 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -18.659 flat angles P-C4'-P energy: -14.405 tors. eta vs tors. theta energy: -9.964 Dist. restrs. and SS energy: 5.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -398.940120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.940120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.208829 (E_RNA) where: Base-Base interactions energy: -272.767 where: short stacking energy: -132.784 Base-Backbone interact. energy: -0.124 local terms energy: -126.318155 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -26.444 flat angles P-C4'-P energy: -18.808 tors. eta vs tors. theta energy: -33.553 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -386.229470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.229470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.334257 (E_RNA) where: Base-Base interactions energy: -252.627 where: short stacking energy: -120.508 Base-Backbone interact. energy: -0.088 local terms energy: -133.619876 where: bonds (distance) C4'-P energy: -29.284 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -25.630 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -32.945 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -361.671825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.671825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.758198 (E_RNA) where: Base-Base interactions energy: -241.203 where: short stacking energy: -111.661 Base-Backbone interact. energy: -1.111 local terms energy: -119.444138 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -31.834 flat angles C4'-P-C4' energy: -21.593 flat angles P-C4'-P energy: -16.376 tors. eta vs tors. theta energy: -25.243 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -360.123480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.123480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.190049 (E_RNA) where: Base-Base interactions energy: -251.774 where: short stacking energy: -104.466 Base-Backbone interact. energy: -0.725 local terms energy: -107.691857 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -20.091 flat angles C4'-P-C4' energy: -24.505 flat angles P-C4'-P energy: -10.483 tors. eta vs tors. theta energy: -23.806 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -322.392056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.392056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.382338 (E_RNA) where: Base-Base interactions energy: -219.479 where: short stacking energy: -101.855 Base-Backbone interact. energy: -0.640 local terms energy: -109.263205 where: bonds (distance) C4'-P energy: -10.807 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -25.570 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -25.548 Dist. restrs. and SS energy: 6.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -344.864844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.864844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.944599 (E_RNA) where: Base-Base interactions energy: -235.625 where: short stacking energy: -104.612 Base-Backbone interact. energy: -0.153 local terms energy: -109.167212 where: bonds (distance) C4'-P energy: -18.153 bonds (distance) P-C4' energy: -24.985 flat angles C4'-P-C4' energy: -27.775 flat angles P-C4'-P energy: -11.905 tors. eta vs tors. theta energy: -26.350 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -306.744034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.744034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.095255 (E_RNA) where: Base-Base interactions energy: -213.097 where: short stacking energy: -100.600 Base-Backbone interact. energy: 2.880 local terms energy: -100.405070 where: bonds (distance) C4'-P energy: -16.903 bonds (distance) P-C4' energy: -26.777 flat angles C4'-P-C4' energy: -18.382 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -17.451 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.526 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -289.260832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.260832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.454697 (E_RNA) where: Base-Base interactions energy: -203.518 where: short stacking energy: -80.883 Base-Backbone interact. energy: 1.470 local terms energy: -93.406743 where: bonds (distance) C4'-P energy: -20.360 bonds (distance) P-C4' energy: -25.178 flat angles C4'-P-C4' energy: -19.207 flat angles P-C4'-P energy: -16.856 tors. eta vs tors. theta energy: -11.807 Dist. restrs. and SS energy: 6.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -266.852167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.852167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.086247 (E_RNA) where: Base-Base interactions energy: -181.926 where: short stacking energy: -70.647 Base-Backbone interact. energy: 0.961 local terms energy: -96.120802 where: bonds (distance) C4'-P energy: -20.581 bonds (distance) P-C4' energy: -22.791 flat angles C4'-P-C4' energy: -26.080 flat angles P-C4'-P energy: -13.716 tors. eta vs tors. theta energy: -12.954 Dist. restrs. and SS energy: 10.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -255.929244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.929244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.734611 (E_RNA) where: Base-Base interactions energy: -175.144 where: short stacking energy: -78.573 Base-Backbone interact. energy: -0.319 local terms energy: -88.271947 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -20.533 flat angles C4'-P-C4' energy: -24.620 flat angles P-C4'-P energy: -10.514 tors. eta vs tors. theta energy: -11.781 Dist. restrs. and SS energy: 7.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -397.507662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.507662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.587721 (E_RNA) where: Base-Base interactions energy: -262.749 where: short stacking energy: -122.727 Base-Backbone interact. energy: -0.845 local terms energy: -133.993295 where: bonds (distance) C4'-P energy: -24.667 bonds (distance) P-C4' energy: -28.721 flat angles C4'-P-C4' energy: -26.138 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -34.157 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -365.763389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.763389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.840133 (E_RNA) where: Base-Base interactions energy: -241.573 where: short stacking energy: -103.280 Base-Backbone interact. energy: -0.285 local terms energy: -123.982302 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -28.326 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -23.259 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -361.905940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.905940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.458644 (E_RNA) where: Base-Base interactions energy: -239.373 where: short stacking energy: -101.743 Base-Backbone interact. energy: -0.176 local terms energy: -122.910350 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -30.810 flat angles C4'-P-C4' energy: -23.460 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -26.812 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -332.171498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.171498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.383320 (E_RNA) where: Base-Base interactions energy: -216.191 where: short stacking energy: -98.392 Base-Backbone interact. energy: -0.149 local terms energy: -121.042678 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -26.403 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -20.888 Dist. restrs. and SS energy: 5.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -335.059434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.059434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.179278 (E_RNA) where: Base-Base interactions energy: -223.975 where: short stacking energy: -85.303 Base-Backbone interact. energy: -1.088 local terms energy: -110.116327 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -29.525 flat angles C4'-P-C4' energy: -21.392 flat angles P-C4'-P energy: -16.974 tors. eta vs tors. theta energy: -17.454 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -335.469177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.469177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.682315 (E_RNA) where: Base-Base interactions energy: -237.559 where: short stacking energy: -99.067 Base-Backbone interact. energy: -0.151 local terms energy: -97.972985 where: bonds (distance) C4'-P energy: -18.735 bonds (distance) P-C4' energy: -21.265 flat angles C4'-P-C4' energy: -24.992 flat angles P-C4'-P energy: -14.713 tors. eta vs tors. theta energy: -18.268 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -324.713826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.713826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.622913 (E_RNA) where: Base-Base interactions energy: -227.949 where: short stacking energy: -110.686 Base-Backbone interact. energy: -0.838 local terms energy: -99.835247 where: bonds (distance) C4'-P energy: -21.724 bonds (distance) P-C4' energy: -16.420 flat angles C4'-P-C4' energy: -22.744 flat angles P-C4'-P energy: -14.299 tors. eta vs tors. theta energy: -24.647 Dist. restrs. and SS energy: 3.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -282.608924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.608924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.952364 (E_RNA) where: Base-Base interactions energy: -190.180 where: short stacking energy: -78.469 Base-Backbone interact. energy: 0.915 local terms energy: -100.687952 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -24.721 flat angles P-C4'-P energy: -8.449 tors. eta vs tors. theta energy: -20.837 Dist. restrs. and SS energy: 7.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -237.370998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.370998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.842138 (E_RNA) where: Base-Base interactions energy: -166.701 where: short stacking energy: -65.720 Base-Backbone interact. energy: 2.126 local terms energy: -81.267624 where: bonds (distance) C4'-P energy: -21.141 bonds (distance) P-C4' energy: -23.569 flat angles C4'-P-C4' energy: -14.429 flat angles P-C4'-P energy: -15.705 tors. eta vs tors. theta energy: -6.424 Dist. restrs. and SS energy: 8.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -263.151972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.151972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.595886 (E_RNA) where: Base-Base interactions energy: -185.625 where: short stacking energy: -75.140 Base-Backbone interact. energy: 0.605 local terms energy: -85.576475 where: bonds (distance) C4'-P energy: -24.924 bonds (distance) P-C4' energy: -16.002 flat angles C4'-P-C4' energy: -19.162 flat angles P-C4'-P energy: -12.650 tors. eta vs tors. theta energy: -12.838 Dist. restrs. and SS energy: 7.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -377.759166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.759166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.759166 (E_RNA) where: Base-Base interactions energy: -254.349 where: short stacking energy: -109.431 Base-Backbone interact. energy: -0.292 local terms energy: -123.118791 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -26.345 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -21.963 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -388.959258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.959258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.002562 (E_RNA) where: Base-Base interactions energy: -266.611 where: short stacking energy: -124.989 Base-Backbone interact. energy: -0.630 local terms energy: -121.761762 where: bonds (distance) C4'-P energy: -27.991 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -23.057 flat angles P-C4'-P energy: -13.258 tors. eta vs tors. theta energy: -34.086 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -363.435670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.435670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.596030 (E_RNA) where: Base-Base interactions energy: -240.207 where: short stacking energy: -103.626 Base-Backbone interact. energy: 0.398 local terms energy: -123.787038 where: bonds (distance) C4'-P energy: -24.415 bonds (distance) P-C4' energy: -30.073 flat angles C4'-P-C4' energy: -27.339 flat angles P-C4'-P energy: -17.529 tors. eta vs tors. theta energy: -24.431 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -343.838883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.838883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.898791 (E_RNA) where: Base-Base interactions energy: -226.816 where: short stacking energy: -98.086 Base-Backbone interact. energy: -0.308 local terms energy: -122.774466 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -23.539 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -25.873 Dist. restrs. and SS energy: 6.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -335.589867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.589867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.706376 (E_RNA) where: Base-Base interactions energy: -228.817 where: short stacking energy: -92.906 Base-Backbone interact. energy: -0.408 local terms energy: -106.481387 where: bonds (distance) C4'-P energy: -23.082 bonds (distance) P-C4' energy: -23.882 flat angles C4'-P-C4' energy: -24.224 flat angles P-C4'-P energy: -17.461 tors. eta vs tors. theta energy: -17.832 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -317.234312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.234312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.638300 (E_RNA) where: Base-Base interactions energy: -216.220 where: short stacking energy: -91.012 Base-Backbone interact. energy: 4.665 local terms energy: -106.083086 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -21.180 flat angles C4'-P-C4' energy: -24.546 flat angles P-C4'-P energy: -18.429 tors. eta vs tors. theta energy: -15.243 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -300.469961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.469961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.738221 (E_RNA) where: Base-Base interactions energy: -211.963 where: short stacking energy: -83.792 Base-Backbone interact. energy: -1.565 local terms energy: -93.209839 where: bonds (distance) C4'-P energy: -17.827 bonds (distance) P-C4' energy: -17.866 flat angles C4'-P-C4' energy: -25.186 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -15.726 Dist. restrs. and SS energy: 6.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -304.183773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.183773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.390739 (E_RNA) where: Base-Base interactions energy: -209.817 where: short stacking energy: -86.223 Base-Backbone interact. energy: -0.183 local terms energy: -98.390823 where: bonds (distance) C4'-P energy: -19.046 bonds (distance) P-C4' energy: -22.404 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -9.636 tors. eta vs tors. theta energy: -17.148 Dist. restrs. and SS energy: 4.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -274.153862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.153862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.000382 (E_RNA) where: Base-Base interactions energy: -183.965 where: short stacking energy: -74.248 Base-Backbone interact. energy: -0.532 local terms energy: -94.503650 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -16.401 flat angles C4'-P-C4' energy: -15.036 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -15.625 Dist. restrs. and SS energy: 4.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -235.848358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.848358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.705151 (E_RNA) where: Base-Base interactions energy: -164.740 where: short stacking energy: -53.910 Base-Backbone interact. energy: -0.630 local terms energy: -78.334700 where: bonds (distance) C4'-P energy: -24.932 bonds (distance) P-C4' energy: -13.335 flat angles C4'-P-C4' energy: -25.705 flat angles P-C4'-P energy: -9.508 tors. eta vs tors. theta energy: -4.854 Dist. restrs. and SS energy: 7.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -381.723561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.723561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.861812 (E_RNA) where: Base-Base interactions energy: -257.198 where: short stacking energy: -111.037 Base-Backbone interact. energy: -0.314 local terms energy: -124.349681 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -27.514 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -26.771 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -379.693319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.693319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.085279 (E_RNA) where: Base-Base interactions energy: -247.577 where: short stacking energy: -111.782 Base-Backbone interact. energy: -0.848 local terms energy: -131.660316 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -29.200 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -30.944 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -374.819788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.819788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.913482 (E_RNA) where: Base-Base interactions energy: -255.954 where: short stacking energy: -116.731 Base-Backbone interact. energy: -0.516 local terms energy: -118.443366 where: bonds (distance) C4'-P energy: -18.766 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -23.745 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: -30.989 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -335.638281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.638281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.964793 (E_RNA) where: Base-Base interactions energy: -226.453 where: short stacking energy: -94.518 Base-Backbone interact. energy: -0.694 local terms energy: -108.818342 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -28.920 flat angles C4'-P-C4' energy: -25.118 flat angles P-C4'-P energy: -15.206 tors. eta vs tors. theta energy: -16.944 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -311.175416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.175416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.264180 (E_RNA) where: Base-Base interactions energy: -203.575 where: short stacking energy: -86.729 Base-Backbone interact. energy: -0.602 local terms energy: -113.087941 where: bonds (distance) C4'-P energy: -18.629 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -24.665 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -20.911 Dist. restrs. and SS energy: 6.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -327.503560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.503560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.940883 (E_RNA) where: Base-Base interactions energy: -224.134 where: short stacking energy: -93.362 Base-Backbone interact. energy: -1.008 local terms energy: -102.799006 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -21.905 flat angles C4'-P-C4' energy: -27.422 flat angles P-C4'-P energy: -14.601 tors. eta vs tors. theta energy: -14.330 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -294.430498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.430498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.726996 (E_RNA) where: Base-Base interactions energy: -208.863 where: short stacking energy: -88.462 Base-Backbone interact. energy: -0.350 local terms energy: -92.513564 where: bonds (distance) C4'-P energy: -22.304 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -20.035 flat angles P-C4'-P energy: -12.609 tors. eta vs tors. theta energy: -13.336 Dist. restrs. and SS energy: 7.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -299.449762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.449762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.574758 (E_RNA) where: Base-Base interactions energy: -204.102 where: short stacking energy: -83.164 Base-Backbone interact. energy: -0.507 local terms energy: -98.965454 where: bonds (distance) C4'-P energy: -19.484 bonds (distance) P-C4' energy: -24.072 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -8.654 tors. eta vs tors. theta energy: -17.816 Dist. restrs. and SS energy: 4.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -282.803977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.803977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.251059 (E_RNA) where: Base-Base interactions energy: -205.415 where: short stacking energy: -84.522 Base-Backbone interact. energy: -0.044 local terms energy: -83.792646 where: bonds (distance) C4'-P energy: -18.937 bonds (distance) P-C4' energy: -21.920 flat angles C4'-P-C4' energy: -16.824 flat angles P-C4'-P energy: -12.940 tors. eta vs tors. theta energy: -13.172 Dist. restrs. and SS energy: 6.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -231.155724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.155724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.469989 (E_RNA) where: Base-Base interactions energy: -171.844 where: short stacking energy: -68.383 Base-Backbone interact. energy: 0.479 local terms energy: -69.105359 where: bonds (distance) C4'-P energy: -16.112 bonds (distance) P-C4' energy: -23.279 flat angles C4'-P-C4' energy: -16.926 flat angles P-C4'-P energy: -9.139 tors. eta vs tors. theta energy: -3.650 Dist. restrs. and SS energy: 9.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -398.132859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.132859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.268566 (E_RNA) where: Base-Base interactions energy: -269.177 where: short stacking energy: -127.349 Base-Backbone interact. energy: -1.077 local terms energy: -128.014196 where: bonds (distance) C4'-P energy: -22.295 bonds (distance) P-C4' energy: -21.468 flat angles C4'-P-C4' energy: -25.737 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -35.627 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -373.601117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.601117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.777104 (E_RNA) where: Base-Base interactions energy: -257.832 where: short stacking energy: -112.281 Base-Backbone interact. energy: -0.627 local terms energy: -115.317518 where: bonds (distance) C4'-P energy: -21.251 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -12.220 tors. eta vs tors. theta energy: -29.941 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -377.221540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.221540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.369418 (E_RNA) where: Base-Base interactions energy: -246.648 where: short stacking energy: -110.447 Base-Backbone interact. energy: -0.512 local terms energy: -130.209803 where: bonds (distance) C4'-P energy: -21.190 bonds (distance) P-C4' energy: -28.660 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -32.651 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -338.272748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.272748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.517209 (E_RNA) where: Base-Base interactions energy: -229.368 where: short stacking energy: -82.156 Base-Backbone interact. energy: -0.284 local terms energy: -108.864941 where: bonds (distance) C4'-P energy: -26.075 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -21.502 flat angles P-C4'-P energy: -17.943 tors. eta vs tors. theta energy: -16.843 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -329.094347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.094347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.267668 (E_RNA) where: Base-Base interactions energy: -226.147 where: short stacking energy: -92.322 Base-Backbone interact. energy: -0.469 local terms energy: -102.650990 where: bonds (distance) C4'-P energy: -25.938 bonds (distance) P-C4' energy: -19.654 flat angles C4'-P-C4' energy: -22.802 flat angles P-C4'-P energy: -15.064 tors. eta vs tors. theta energy: -19.192 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -334.002660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.002660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.285286 (E_RNA) where: Base-Base interactions energy: -224.465 where: short stacking energy: -96.797 Base-Backbone interact. energy: -0.310 local terms energy: -116.510658 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -23.289 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -25.881 Dist. restrs. and SS energy: 7.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -305.876700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.876700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.088681 (E_RNA) where: Base-Base interactions energy: -210.672 where: short stacking energy: -93.354 Base-Backbone interact. energy: -0.319 local terms energy: -98.098225 where: bonds (distance) C4'-P energy: -18.627 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -24.487 flat angles P-C4'-P energy: -10.658 tors. eta vs tors. theta energy: -19.424 Dist. restrs. and SS energy: 3.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -295.242290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.242290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.210141 (E_RNA) where: Base-Base interactions energy: -204.800 where: short stacking energy: -87.637 Base-Backbone interact. energy: 0.176 local terms energy: -97.586186 where: bonds (distance) C4'-P energy: -17.132 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -21.422 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -16.374 Dist. restrs. and SS energy: 6.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -297.038742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.038742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.679120 (E_RNA) where: Base-Base interactions energy: -204.311 where: short stacking energy: -79.592 Base-Backbone interact. energy: -0.125 local terms energy: -99.244089 where: bonds (distance) C4'-P energy: -20.222 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -26.788 flat angles P-C4'-P energy: -13.395 tors. eta vs tors. theta energy: -15.728 Dist. restrs. and SS energy: 6.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -265.709703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.709703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.768682 (E_RNA) where: Base-Base interactions energy: -191.088 where: short stacking energy: -84.759 Base-Backbone interact. energy: 2.928 local terms energy: -84.609270 where: bonds (distance) C4'-P energy: -18.621 bonds (distance) P-C4' energy: -20.397 flat angles C4'-P-C4' energy: -21.507 flat angles P-C4'-P energy: -8.644 tors. eta vs tors. theta energy: -15.440 Dist. restrs. and SS energy: 7.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -390.653267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.653267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.787958 (E_RNA) where: Base-Base interactions energy: -265.876 where: short stacking energy: -124.665 Base-Backbone interact. energy: -0.425 local terms energy: -124.486790 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -20.193 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -17.839 tors. eta vs tors. theta energy: -32.120 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -373.852298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.852298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.119303 (E_RNA) where: Base-Base interactions energy: -246.001 where: short stacking energy: -117.936 Base-Backbone interact. energy: -1.409 local terms energy: -126.709245 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -30.359 flat angles C4'-P-C4' energy: -25.088 flat angles P-C4'-P energy: -13.869 tors. eta vs tors. theta energy: -30.885 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -354.866311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.866311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.172132 (E_RNA) where: Base-Base interactions energy: -243.295 where: short stacking energy: -102.836 Base-Backbone interact. energy: -0.700 local terms energy: -111.176884 where: bonds (distance) C4'-P energy: -16.079 bonds (distance) P-C4' energy: -29.700 flat angles C4'-P-C4' energy: -24.733 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -21.644 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -351.747301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.747301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.898706 (E_RNA) where: Base-Base interactions energy: -239.248 where: short stacking energy: -97.771 Base-Backbone interact. energy: 0.291 local terms energy: -112.941234 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -23.018 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -19.643 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -341.817974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.817974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.001887 (E_RNA) where: Base-Base interactions energy: -228.112 where: short stacking energy: -91.925 Base-Backbone interact. energy: -0.246 local terms energy: -113.644187 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -20.123 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -20.252 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -299.747553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.747553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.865263 (E_RNA) where: Base-Base interactions energy: -209.277 where: short stacking energy: -94.318 Base-Backbone interact. energy: -0.367 local terms energy: -93.220951 where: bonds (distance) C4'-P energy: -21.698 bonds (distance) P-C4' energy: -20.273 flat angles C4'-P-C4' energy: -23.220 flat angles P-C4'-P energy: -14.979 tors. eta vs tors. theta energy: -13.050 Dist. restrs. and SS energy: 3.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -312.955721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.955721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.927217 (E_RNA) where: Base-Base interactions energy: -215.365 where: short stacking energy: -96.933 Base-Backbone interact. energy: -0.086 local terms energy: -102.475820 where: bonds (distance) C4'-P energy: -11.589 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -25.037 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -25.761 Dist. restrs. and SS energy: 4.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -314.495217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.495217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.767213 (E_RNA) where: Base-Base interactions energy: -226.152 where: short stacking energy: -105.264 Base-Backbone interact. energy: -0.101 local terms energy: -96.514188 where: bonds (distance) C4'-P energy: -16.324 bonds (distance) P-C4' energy: -16.382 flat angles C4'-P-C4' energy: -22.984 flat angles P-C4'-P energy: -15.088 tors. eta vs tors. theta energy: -25.736 Dist. restrs. and SS energy: 8.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -277.970005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.970005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.525959 (E_RNA) where: Base-Base interactions energy: -186.091 where: short stacking energy: -74.902 Base-Backbone interact. energy: 1.411 local terms energy: -98.845577 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -25.608 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -8.046 Dist. restrs. and SS energy: 5.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -263.940525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.940525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.593891 (E_RNA) where: Base-Base interactions energy: -180.563 where: short stacking energy: -83.729 Base-Backbone interact. energy: -0.106 local terms energy: -93.925606 where: bonds (distance) C4'-P energy: -22.407 bonds (distance) P-C4' energy: -20.816 flat angles C4'-P-C4' energy: -21.867 flat angles P-C4'-P energy: -12.576 tors. eta vs tors. theta energy: -16.259 Dist. restrs. and SS energy: 10.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -369.448873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.448873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.608383 (E_RNA) where: Base-Base interactions energy: -252.779 where: short stacking energy: -114.073 Base-Backbone interact. energy: 0.421 local terms energy: -117.251052 where: bonds (distance) C4'-P energy: -25.876 bonds (distance) P-C4' energy: -20.377 flat angles C4'-P-C4' energy: -25.297 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -25.382 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -387.077562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.077562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.103558 (E_RNA) where: Base-Base interactions energy: -252.813 where: short stacking energy: -114.890 Base-Backbone interact. energy: -0.675 local terms energy: -133.616288 where: bonds (distance) C4'-P energy: -26.311 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -25.880 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -31.224 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -347.444277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.444277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.627456 (E_RNA) where: Base-Base interactions energy: -232.390 where: short stacking energy: -97.636 Base-Backbone interact. energy: 1.080 local terms energy: -116.317441 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -29.087 flat angles C4'-P-C4' energy: -23.528 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -19.615 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -341.459261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.459261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.682677 (E_RNA) where: Base-Base interactions energy: -236.786 where: short stacking energy: -106.805 Base-Backbone interact. energy: -0.430 local terms energy: -104.466520 where: bonds (distance) C4'-P energy: -19.116 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -25.351 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -17.524 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -300.736051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.736051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.244991 (E_RNA) where: Base-Base interactions energy: -208.188 where: short stacking energy: -93.909 Base-Backbone interact. energy: -0.551 local terms energy: -96.506313 where: bonds (distance) C4'-P energy: -15.909 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -22.302 flat angles P-C4'-P energy: -14.354 tors. eta vs tors. theta energy: -18.382 Dist. restrs. and SS energy: 4.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -326.931332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.931332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.091356 (E_RNA) where: Base-Base interactions energy: -234.882 where: short stacking energy: -100.566 Base-Backbone interact. energy: 1.188 local terms energy: -93.398142 where: bonds (distance) C4'-P energy: -19.762 bonds (distance) P-C4' energy: -23.269 flat angles C4'-P-C4' energy: -18.535 flat angles P-C4'-P energy: -15.801 tors. eta vs tors. theta energy: -16.031 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -324.846817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.846817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.967097 (E_RNA) where: Base-Base interactions energy: -219.285 where: short stacking energy: -96.569 Base-Backbone interact. energy: 1.513 local terms energy: -113.195949 where: bonds (distance) C4'-P energy: -19.000 bonds (distance) P-C4' energy: -25.876 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -20.806 Dist. restrs. and SS energy: 6.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -320.904449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.904449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.658062 (E_RNA) where: Base-Base interactions energy: -216.883 where: short stacking energy: -97.687 Base-Backbone interact. energy: -0.216 local terms energy: -108.559322 where: bonds (distance) C4'-P energy: -28.451 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -18.487 flat angles P-C4'-P energy: -15.348 tors. eta vs tors. theta energy: -22.823 Dist. restrs. and SS energy: 4.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -277.400578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.400578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.175396 (E_RNA) where: Base-Base interactions energy: -198.364 where: short stacking energy: -74.857 Base-Backbone interact. energy: 0.500 local terms energy: -87.671818 where: bonds (distance) C4'-P energy: -19.194 bonds (distance) P-C4' energy: -20.428 flat angles C4'-P-C4' energy: -18.391 flat angles P-C4'-P energy: -12.490 tors. eta vs tors. theta energy: -17.169 Dist. restrs. and SS energy: 7.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -267.047438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.047438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.702495 (E_RNA) where: Base-Base interactions energy: -184.437 where: short stacking energy: -80.241 Base-Backbone interact. energy: 0.737 local terms energy: -91.003036 where: bonds (distance) C4'-P energy: -17.360 bonds (distance) P-C4' energy: -25.781 flat angles C4'-P-C4' energy: -16.424 flat angles P-C4'-P energy: -14.389 tors. eta vs tors. theta energy: -17.049 Dist. restrs. and SS energy: 7.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -378.221432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.221432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.311874 (E_RNA) where: Base-Base interactions energy: -248.890 where: short stacking energy: -107.860 Base-Backbone interact. energy: -0.885 local terms energy: -128.536830 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -30.324 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -24.691 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -381.506333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.506333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.616667 (E_RNA) where: Base-Base interactions energy: -262.217 where: short stacking energy: -116.423 Base-Backbone interact. energy: -0.282 local terms energy: -119.117365 where: bonds (distance) C4'-P energy: -26.522 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -23.553 flat angles P-C4'-P energy: -17.335 tors. eta vs tors. theta energy: -28.470 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -341.453218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.453218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.529276 (E_RNA) where: Base-Base interactions energy: -226.104 where: short stacking energy: -94.810 Base-Backbone interact. energy: -0.125 local terms energy: -115.300166 where: bonds (distance) C4'-P energy: -28.307 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -22.523 flat angles P-C4'-P energy: -14.882 tors. eta vs tors. theta energy: -20.969 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -358.899797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.899797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.931757 (E_RNA) where: Base-Base interactions energy: -242.225 where: short stacking energy: -110.121 Base-Backbone interact. energy: -1.082 local terms energy: -115.624113 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -28.919 flat angles C4'-P-C4' energy: -24.272 flat angles P-C4'-P energy: -15.846 tors. eta vs tors. theta energy: -23.150 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -332.587119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.587119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.801454 (E_RNA) where: Base-Base interactions energy: -220.225 where: short stacking energy: -93.489 Base-Backbone interact. energy: -0.743 local terms energy: -111.833237 where: bonds (distance) C4'-P energy: -29.469 bonds (distance) P-C4' energy: -22.008 flat angles C4'-P-C4' energy: -19.975 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -21.108 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -341.026044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.026044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.108659 (E_RNA) where: Base-Base interactions energy: -230.366 where: short stacking energy: -121.181 Base-Backbone interact. energy: -0.440 local terms energy: -117.302542 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -26.342 flat angles P-C4'-P energy: -13.896 tors. eta vs tors. theta energy: -29.141 Dist. restrs. and SS energy: 7.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -303.902676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.902676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.420493 (E_RNA) where: Base-Base interactions energy: -208.892 where: short stacking energy: -81.778 Base-Backbone interact. energy: -0.033 local terms energy: -95.495445 where: bonds (distance) C4'-P energy: -22.096 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -21.425 flat angles P-C4'-P energy: -9.212 tors. eta vs tors. theta energy: -16.250 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -299.990142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.990142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.745828 (E_RNA) where: Base-Base interactions energy: -194.269 where: short stacking energy: -80.255 Base-Backbone interact. energy: -0.294 local terms energy: -112.267895 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -24.569 flat angles C4'-P-C4' energy: -25.674 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -20.010 Dist. restrs. and SS energy: 6.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -314.661081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.661081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.074636 (E_RNA) where: Base-Base interactions energy: -214.416 where: short stacking energy: -90.440 Base-Backbone interact. energy: -0.930 local terms energy: -105.728366 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -21.059 flat angles C4'-P-C4' energy: -23.691 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -18.356 Dist. restrs. and SS energy: 6.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -249.483971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.483971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.921247 (E_RNA) where: Base-Base interactions energy: -177.357 where: short stacking energy: -79.961 Base-Backbone interact. energy: -0.609 local terms energy: -82.954415 where: bonds (distance) C4'-P energy: -19.546 bonds (distance) P-C4' energy: -17.959 flat angles C4'-P-C4' energy: -17.107 flat angles P-C4'-P energy: -10.677 tors. eta vs tors. theta energy: -17.666 Dist. restrs. and SS energy: 11.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -394.178525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.178525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.258339 (E_RNA) where: Base-Base interactions energy: -257.808 where: short stacking energy: -122.270 Base-Backbone interact. energy: -0.772 local terms energy: -135.678798 where: bonds (distance) C4'-P energy: -26.419 bonds (distance) P-C4' energy: -30.210 flat angles C4'-P-C4' energy: -28.469 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -28.399 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -371.675941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.675941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.879539 (E_RNA) where: Base-Base interactions energy: -254.907 where: short stacking energy: -112.133 Base-Backbone interact. energy: -0.672 local terms energy: -116.300935 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -26.561 flat angles P-C4'-P energy: -14.590 tors. eta vs tors. theta energy: -25.277 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -366.831422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.831422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.724491 (E_RNA) where: Base-Base interactions energy: -236.370 where: short stacking energy: -111.433 Base-Backbone interact. energy: -1.995 local terms energy: -129.359492 where: bonds (distance) C4'-P energy: -26.407 bonds (distance) P-C4' energy: -30.453 flat angles C4'-P-C4' energy: -26.905 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -24.699 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -349.929472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.929472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.960426 (E_RNA) where: Base-Base interactions energy: -240.088 where: short stacking energy: -99.490 Base-Backbone interact. energy: -0.187 local terms energy: -109.685646 where: bonds (distance) C4'-P energy: -20.791 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -22.903 flat angles P-C4'-P energy: -18.386 tors. eta vs tors. theta energy: -20.396 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -334.173598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.173598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.162048 (E_RNA) where: Base-Base interactions energy: -224.176 where: short stacking energy: -98.620 Base-Backbone interact. energy: -1.186 local terms energy: -115.800385 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -25.606 flat angles P-C4'-P energy: -12.786 tors. eta vs tors. theta energy: -27.296 Dist. restrs. and SS energy: 6.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -331.745349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.745349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.887448 (E_RNA) where: Base-Base interactions energy: -228.693 where: short stacking energy: -99.628 Base-Backbone interact. energy: -0.602 local terms energy: -102.885289 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -23.036 flat angles P-C4'-P energy: -15.677 tors. eta vs tors. theta energy: -21.882 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -306.506965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.506965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.520082 (E_RNA) where: Base-Base interactions energy: -216.723 where: short stacking energy: -80.603 Base-Backbone interact. energy: -0.550 local terms energy: -89.246882 where: bonds (distance) C4'-P energy: -22.204 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -22.289 flat angles P-C4'-P energy: -9.667 tors. eta vs tors. theta energy: -11.778 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -282.258105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.258105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.564820 (E_RNA) where: Base-Base interactions energy: -193.887 where: short stacking energy: -78.636 Base-Backbone interact. energy: -0.150 local terms energy: -95.527843 where: bonds (distance) C4'-P energy: -22.171 bonds (distance) P-C4' energy: -25.531 flat angles C4'-P-C4' energy: -18.485 flat angles P-C4'-P energy: -13.174 tors. eta vs tors. theta energy: -16.168 Dist. restrs. and SS energy: 7.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -298.434984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.434984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.608553 (E_RNA) where: Base-Base interactions energy: -208.336 where: short stacking energy: -91.075 Base-Backbone interact. energy: -0.571 local terms energy: -96.701824 where: bonds (distance) C4'-P energy: -15.443 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -20.501 flat angles P-C4'-P energy: -14.246 tors. eta vs tors. theta energy: -22.360 Dist. restrs. and SS energy: 7.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -232.542831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.542831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.364616 (E_RNA) where: Base-Base interactions energy: -156.145 where: short stacking energy: -73.638 Base-Backbone interact. energy: -0.327 local terms energy: -83.892801 where: bonds (distance) C4'-P energy: -16.628 bonds (distance) P-C4' energy: -21.161 flat angles C4'-P-C4' energy: -23.883 flat angles P-C4'-P energy: -12.720 tors. eta vs tors. theta energy: -9.501 Dist. restrs. and SS energy: 7.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -392.693260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.693260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.761336 (E_RNA) where: Base-Base interactions energy: -264.786 where: short stacking energy: -122.039 Base-Backbone interact. energy: -0.129 local terms energy: -127.846209 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -21.897 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -31.508 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -393.901113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.901113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.023755 (E_RNA) where: Base-Base interactions energy: -264.743 where: short stacking energy: -118.173 Base-Backbone interact. energy: -0.624 local terms energy: -128.657046 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -28.421 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -28.006 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -349.194560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.194560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.387372 (E_RNA) where: Base-Base interactions energy: -243.221 where: short stacking energy: -111.285 Base-Backbone interact. energy: 0.277 local terms energy: -106.443670 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -20.741 flat angles C4'-P-C4' energy: -27.437 flat angles P-C4'-P energy: -14.733 tors. eta vs tors. theta energy: -22.173 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -346.946374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.946374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.977101 (E_RNA) where: Base-Base interactions energy: -229.978 where: short stacking energy: -92.631 Base-Backbone interact. energy: -0.793 local terms energy: -116.206899 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -27.661 flat angles P-C4'-P energy: -15.380 tors. eta vs tors. theta energy: -18.710 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -344.839684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.839684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.918910 (E_RNA) where: Base-Base interactions energy: -232.208 where: short stacking energy: -111.630 Base-Backbone interact. energy: -1.336 local terms energy: -117.374897 where: bonds (distance) C4'-P energy: -22.523 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -20.339 flat angles P-C4'-P energy: -14.354 tors. eta vs tors. theta energy: -30.158 Dist. restrs. and SS energy: 6.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -327.429020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.429020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.733710 (E_RNA) where: Base-Base interactions energy: -229.017 where: short stacking energy: -96.696 Base-Backbone interact. energy: -0.234 local terms energy: -98.483104 where: bonds (distance) C4'-P energy: -16.996 bonds (distance) P-C4' energy: -21.930 flat angles C4'-P-C4' energy: -20.864 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -19.891 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -311.460353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.460353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.675683 (E_RNA) where: Base-Base interactions energy: -218.975 where: short stacking energy: -82.632 Base-Backbone interact. energy: -0.547 local terms energy: -92.153975 where: bonds (distance) C4'-P energy: -18.064 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -25.470 flat angles P-C4'-P energy: -13.038 tors. eta vs tors. theta energy: -11.507 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -305.017831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.017831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.580034 (E_RNA) where: Base-Base interactions energy: -201.980 where: short stacking energy: -93.781 Base-Backbone interact. energy: -1.009 local terms energy: -108.591057 where: bonds (distance) C4'-P energy: -22.286 bonds (distance) P-C4' energy: -20.372 flat angles C4'-P-C4' energy: -22.670 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -24.435 Dist. restrs. and SS energy: 6.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -305.786315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.786315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.631564 (E_RNA) where: Base-Base interactions energy: -204.934 where: short stacking energy: -91.240 Base-Backbone interact. energy: -0.685 local terms energy: -107.013074 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -28.090 flat angles C4'-P-C4' energy: -24.210 flat angles P-C4'-P energy: -18.439 tors. eta vs tors. theta energy: -15.342 Dist. restrs. and SS energy: 6.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -239.229558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.229558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.661075 (E_RNA) where: Base-Base interactions energy: -149.816 where: short stacking energy: -62.996 Base-Backbone interact. energy: -0.551 local terms energy: -93.294069 where: bonds (distance) C4'-P energy: -24.511 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -14.879 flat angles P-C4'-P energy: -16.879 tors. eta vs tors. theta energy: -10.462 Dist. restrs. and SS energy: 4.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -383.686411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.686411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.927765 (E_RNA) where: Base-Base interactions energy: -259.619 where: short stacking energy: -115.176 Base-Backbone interact. energy: -1.428 local terms energy: -122.880523 where: bonds (distance) C4'-P energy: -27.494 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -25.314 flat angles P-C4'-P energy: -19.496 tors. eta vs tors. theta energy: -24.065 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -385.128441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.128441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.303876 (E_RNA) where: Base-Base interactions energy: -265.776 where: short stacking energy: -127.275 Base-Backbone interact. energy: -0.015 local terms energy: -119.512525 where: bonds (distance) C4'-P energy: -18.791 bonds (distance) P-C4' energy: -24.257 flat angles C4'-P-C4' energy: -26.477 flat angles P-C4'-P energy: -18.331 tors. eta vs tors. theta energy: -31.656 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -345.107334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.107334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.361788 (E_RNA) where: Base-Base interactions energy: -240.112 where: short stacking energy: -105.774 Base-Backbone interact. energy: -0.416 local terms energy: -104.834425 where: bonds (distance) C4'-P energy: -18.349 bonds (distance) P-C4' energy: -21.332 flat angles C4'-P-C4' energy: -23.447 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -20.517 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -335.966176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.966176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.253729 (E_RNA) where: Base-Base interactions energy: -228.483 where: short stacking energy: -97.953 Base-Backbone interact. energy: 0.867 local terms energy: -108.637494 where: bonds (distance) C4'-P energy: -25.852 bonds (distance) P-C4' energy: -24.724 flat angles C4'-P-C4' energy: -20.278 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -18.778 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -330.915031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.915031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.709667 (E_RNA) where: Base-Base interactions energy: -228.656 where: short stacking energy: -108.165 Base-Backbone interact. energy: -0.798 local terms energy: -107.255331 where: bonds (distance) C4'-P energy: -18.176 bonds (distance) P-C4' energy: -23.869 flat angles C4'-P-C4' energy: -21.854 flat angles P-C4'-P energy: -12.151 tors. eta vs tors. theta energy: -31.205 Dist. restrs. and SS energy: 5.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -318.850595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.850595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.903118 (E_RNA) where: Base-Base interactions energy: -218.037 where: short stacking energy: -91.604 Base-Backbone interact. energy: -0.356 local terms energy: -100.510320 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -21.168 flat angles C4'-P-C4' energy: -28.462 flat angles P-C4'-P energy: -12.577 tors. eta vs tors. theta energy: -17.807 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -309.839871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.839871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.080964 (E_RNA) where: Base-Base interactions energy: -210.759 where: short stacking energy: -84.555 Base-Backbone interact. energy: -0.313 local terms energy: -99.008683 where: bonds (distance) C4'-P energy: -24.841 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -23.791 flat angles P-C4'-P energy: -12.633 tors. eta vs tors. theta energy: -13.794 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -318.401775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.401775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.282013 (E_RNA) where: Base-Base interactions energy: -213.332 where: short stacking energy: -95.904 Base-Backbone interact. energy: -0.205 local terms energy: -111.745376 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -26.971 flat angles P-C4'-P energy: -10.918 tors. eta vs tors. theta energy: -23.830 Dist. restrs. and SS energy: 6.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -254.198185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.198185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.598700 (E_RNA) where: Base-Base interactions energy: -170.957 where: short stacking energy: -77.066 Base-Backbone interact. energy: 0.459 local terms energy: -93.101288 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -22.306 flat angles P-C4'-P energy: -12.266 tors. eta vs tors. theta energy: -11.922 Dist. restrs. and SS energy: 9.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -291.606107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.606107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.390872 (E_RNA) where: Base-Base interactions energy: -192.685 where: short stacking energy: -78.864 Base-Backbone interact. energy: -0.466 local terms energy: -104.240272 where: bonds (distance) C4'-P energy: -22.199 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -22.507 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -13.490 Dist. restrs. and SS energy: 5.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -381.158389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.158389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.307849 (E_RNA) where: Base-Base interactions energy: -262.872 where: short stacking energy: -114.799 Base-Backbone interact. energy: 0.059 local terms energy: -118.495102 where: bonds (distance) C4'-P energy: -23.972 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -24.561 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -24.004 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -398.121563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.121563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.211386 (E_RNA) where: Base-Base interactions energy: -268.326 where: short stacking energy: -132.160 Base-Backbone interact. energy: -0.403 local terms energy: -129.482779 where: bonds (distance) C4'-P energy: -24.568 bonds (distance) P-C4' energy: -22.195 flat angles C4'-P-C4' energy: -27.444 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -32.469 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -359.072452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.072452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.404993 (E_RNA) where: Base-Base interactions energy: -248.949 where: short stacking energy: -108.795 Base-Backbone interact. energy: -0.784 local terms energy: -109.672360 where: bonds (distance) C4'-P energy: -18.790 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -21.836 flat angles P-C4'-P energy: -18.016 tors. eta vs tors. theta energy: -23.672 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -332.932128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.932128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.166896 (E_RNA) where: Base-Base interactions energy: -225.283 where: short stacking energy: -96.173 Base-Backbone interact. energy: 0.026 local terms energy: -113.909927 where: bonds (distance) C4'-P energy: -22.743 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -26.069 flat angles P-C4'-P energy: -17.938 tors. eta vs tors. theta energy: -20.568 Dist. restrs. and SS energy: 6.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -339.769455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.769455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.774629 (E_RNA) where: Base-Base interactions energy: -232.412 where: short stacking energy: -94.162 Base-Backbone interact. energy: -0.481 local terms energy: -106.882108 where: bonds (distance) C4'-P energy: -26.733 bonds (distance) P-C4' energy: -23.900 flat angles C4'-P-C4' energy: -22.965 flat angles P-C4'-P energy: -13.458 tors. eta vs tors. theta energy: -19.826 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -335.828537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.828537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.074381 (E_RNA) where: Base-Base interactions energy: -232.822 where: short stacking energy: -97.992 Base-Backbone interact. energy: -0.296 local terms energy: -102.955932 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -19.444 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: -18.482 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -324.876413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.876413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.645568 (E_RNA) where: Base-Base interactions energy: -222.185 where: short stacking energy: -97.303 Base-Backbone interact. energy: 1.745 local terms energy: -105.205592 where: bonds (distance) C4'-P energy: -25.835 bonds (distance) P-C4' energy: -23.997 flat angles C4'-P-C4' energy: -19.699 flat angles P-C4'-P energy: -11.520 tors. eta vs tors. theta energy: -24.155 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -290.854262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.854262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.032865 (E_RNA) where: Base-Base interactions energy: -208.007 where: short stacking energy: -89.505 Base-Backbone interact. energy: -0.242 local terms energy: -88.783902 where: bonds (distance) C4'-P energy: -23.156 bonds (distance) P-C4' energy: -13.241 flat angles C4'-P-C4' energy: -20.618 flat angles P-C4'-P energy: -12.294 tors. eta vs tors. theta energy: -19.474 Dist. restrs. and SS energy: 6.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -241.241060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.241060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.147867 (E_RNA) where: Base-Base interactions energy: -159.326 where: short stacking energy: -67.375 Base-Backbone interact. energy: -0.066 local terms energy: -91.755476 where: bonds (distance) C4'-P energy: -22.738 bonds (distance) P-C4' energy: -21.486 flat angles C4'-P-C4' energy: -23.767 flat angles P-C4'-P energy: -12.920 tors. eta vs tors. theta energy: -10.843 Dist. restrs. and SS energy: 9.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -274.539939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.539939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.818279 (E_RNA) where: Base-Base interactions energy: -199.151 where: short stacking energy: -82.740 Base-Backbone interact. energy: -0.717 local terms energy: -80.950177 where: bonds (distance) C4'-P energy: -19.192 bonds (distance) P-C4' energy: -14.788 flat angles C4'-P-C4' energy: -24.768 flat angles P-C4'-P energy: -9.792 tors. eta vs tors. theta energy: -12.411 Dist. restrs. and SS energy: 6.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -391.364909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.364909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.654521 (E_RNA) where: Base-Base interactions energy: -262.024 where: short stacking energy: -123.428 Base-Backbone interact. energy: -0.589 local terms energy: -129.041614 where: bonds (distance) C4'-P energy: -24.382 bonds (distance) P-C4' energy: -21.685 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -19.108 tors. eta vs tors. theta energy: -33.881 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -375.026816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.026816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.294296 (E_RNA) where: Base-Base interactions energy: -261.116 where: short stacking energy: -118.900 Base-Backbone interact. energy: -0.527 local terms energy: -113.651286 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -22.350 flat angles P-C4'-P energy: -11.790 tors. eta vs tors. theta energy: -28.891 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -338.609729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.609729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.059629 (E_RNA) where: Base-Base interactions energy: -229.831 where: short stacking energy: -100.319 Base-Backbone interact. energy: -0.337 local terms energy: -115.892137 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -29.045 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -17.811 Dist. restrs. and SS energy: 7.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -367.135116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.135116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.231024 (E_RNA) where: Base-Base interactions energy: -255.335 where: short stacking energy: -111.703 Base-Backbone interact. energy: 0.299 local terms energy: -112.195166 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -25.816 flat angles P-C4'-P energy: -15.217 tors. eta vs tors. theta energy: -22.315 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -347.114074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.114074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.162055 (E_RNA) where: Base-Base interactions energy: -228.977 where: short stacking energy: -102.634 Base-Backbone interact. energy: -1.462 local terms energy: -116.722725 where: bonds (distance) C4'-P energy: -29.006 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -24.896 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: -20.708 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -352.082773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.082773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.109492 (E_RNA) where: Base-Base interactions energy: -238.203 where: short stacking energy: -93.635 Base-Backbone interact. energy: -0.374 local terms energy: -113.532514 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -20.304 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -19.116 tors. eta vs tors. theta energy: -19.761 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -305.436072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.436072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.290854 (E_RNA) where: Base-Base interactions energy: -216.427 where: short stacking energy: -89.131 Base-Backbone interact. energy: -0.234 local terms energy: -95.629285 where: bonds (distance) C4'-P energy: -13.388 bonds (distance) P-C4' energy: -18.903 flat angles C4'-P-C4' energy: -24.696 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: -21.840 Dist. restrs. and SS energy: 6.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -341.301571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.301571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.562891 (E_RNA) where: Base-Base interactions energy: -228.937 where: short stacking energy: -102.076 Base-Backbone interact. energy: -0.343 local terms energy: -112.283048 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -28.011 flat angles C4'-P-C4' energy: -19.871 flat angles P-C4'-P energy: -15.903 tors. eta vs tors. theta energy: -25.079 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -282.732768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.732768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.989929 (E_RNA) where: Base-Base interactions energy: -199.543 where: short stacking energy: -76.124 Base-Backbone interact. energy: 1.903 local terms energy: -91.350011 where: bonds (distance) C4'-P energy: -23.322 bonds (distance) P-C4' energy: -13.699 flat angles C4'-P-C4' energy: -19.278 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -14.166 Dist. restrs. and SS energy: 6.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -244.459888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.459888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.073765 (E_RNA) where: Base-Base interactions energy: -176.525 where: short stacking energy: -86.406 Base-Backbone interact. energy: 1.194 local terms energy: -81.743525 where: bonds (distance) C4'-P energy: -15.082 bonds (distance) P-C4' energy: -23.170 flat angles C4'-P-C4' energy: -12.602 flat angles P-C4'-P energy: -13.843 tors. eta vs tors. theta energy: -17.046 Dist. restrs. and SS energy: 12.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -372.361626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.361626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.406447 (E_RNA) where: Base-Base interactions energy: -243.421 where: short stacking energy: -103.692 Base-Backbone interact. energy: -0.828 local terms energy: -128.157519 where: bonds (distance) C4'-P energy: -26.741 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -26.463 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -27.567 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -392.352457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.352457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.467090 (E_RNA) where: Base-Base interactions energy: -260.526 where: short stacking energy: -118.099 Base-Backbone interact. energy: -0.444 local terms energy: -131.793630 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -30.888 flat angles C4'-P-C4' energy: -25.532 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: -30.024 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -330.881097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.881097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.138043 (E_RNA) where: Base-Base interactions energy: -223.960 where: short stacking energy: -105.562 Base-Backbone interact. energy: 0.382 local terms energy: -114.560498 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -31.089 flat angles C4'-P-C4' energy: -23.221 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -19.835 Dist. restrs. and SS energy: 7.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -343.033876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.033876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.405568 (E_RNA) where: Base-Base interactions energy: -237.932 where: short stacking energy: -100.823 Base-Backbone interact. energy: -0.759 local terms energy: -104.715012 where: bonds (distance) C4'-P energy: -21.280 bonds (distance) P-C4' energy: -20.038 flat angles C4'-P-C4' energy: -23.283 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -20.163 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -359.634864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.634864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.764017 (E_RNA) where: Base-Base interactions energy: -246.810 where: short stacking energy: -111.466 Base-Backbone interact. energy: -0.722 local terms energy: -112.232107 where: bonds (distance) C4'-P energy: -20.565 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -23.462 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -23.766 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -328.172014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.172014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.132890 (E_RNA) where: Base-Base interactions energy: -222.127 where: short stacking energy: -94.704 Base-Backbone interact. energy: -0.155 local terms energy: -110.850556 where: bonds (distance) C4'-P energy: -25.007 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -26.204 flat angles P-C4'-P energy: -18.445 tors. eta vs tors. theta energy: -16.734 Dist. restrs. and SS energy: 4.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -330.544962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.544962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.804277 (E_RNA) where: Base-Base interactions energy: -228.655 where: short stacking energy: -80.866 Base-Backbone interact. energy: -0.037 local terms energy: -102.113041 where: bonds (distance) C4'-P energy: -18.392 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -17.960 flat angles P-C4'-P energy: -17.973 tors. eta vs tors. theta energy: -20.333 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -300.019464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.019464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.555702 (E_RNA) where: Base-Base interactions energy: -210.166 where: short stacking energy: -83.407 Base-Backbone interact. energy: -2.145 local terms energy: -96.244187 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -19.301 flat angles C4'-P-C4' energy: -18.234 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -14.374 Dist. restrs. and SS energy: 8.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -301.036964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.036964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.413858 (E_RNA) where: Base-Base interactions energy: -212.550 where: short stacking energy: -84.946 Base-Backbone interact. energy: -0.993 local terms energy: -87.870412 where: bonds (distance) C4'-P energy: -20.258 bonds (distance) P-C4' energy: -16.743 flat angles C4'-P-C4' energy: -26.931 flat angles P-C4'-P energy: -5.461 tors. eta vs tors. theta energy: -18.477 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -248.530234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.530234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.781678 (E_RNA) where: Base-Base interactions energy: -177.252 where: short stacking energy: -80.447 Base-Backbone interact. energy: 1.162 local terms energy: -78.691769 where: bonds (distance) C4'-P energy: -24.158 bonds (distance) P-C4' energy: -20.059 flat angles C4'-P-C4' energy: -18.399 flat angles P-C4'-P energy: -1.911 tors. eta vs tors. theta energy: -14.166 Dist. restrs. and SS energy: 6.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -386.430928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.430928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.627463 (E_RNA) where: Base-Base interactions energy: -260.522 where: short stacking energy: -121.212 Base-Backbone interact. energy: -0.744 local terms energy: -125.361194 where: bonds (distance) C4'-P energy: -25.797 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -26.684 flat angles P-C4'-P energy: -17.552 tors. eta vs tors. theta energy: -30.820 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -377.512036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.512036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.712507 (E_RNA) where: Base-Base interactions energy: -257.177 where: short stacking energy: -116.788 Base-Backbone interact. energy: -0.186 local terms energy: -120.349433 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -22.343 flat angles C4'-P-C4' energy: -27.918 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -26.920 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -359.712361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.712361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.815849 (E_RNA) where: Base-Base interactions energy: -243.673 where: short stacking energy: -106.799 Base-Backbone interact. energy: -0.737 local terms energy: -115.406093 where: bonds (distance) C4'-P energy: -23.289 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -22.637 flat angles P-C4'-P energy: -16.216 tors. eta vs tors. theta energy: -24.563 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -331.140513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.140513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.445712 (E_RNA) where: Base-Base interactions energy: -231.572 where: short stacking energy: -97.496 Base-Backbone interact. energy: -0.341 local terms energy: -107.532148 where: bonds (distance) C4'-P energy: -16.849 bonds (distance) P-C4' energy: -24.034 flat angles C4'-P-C4' energy: -28.596 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -19.861 Dist. restrs. and SS energy: 8.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -336.655543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.655543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.353762 (E_RNA) where: Base-Base interactions energy: -226.452 where: short stacking energy: -104.536 Base-Backbone interact. energy: -0.190 local terms energy: -115.711122 where: bonds (distance) C4'-P energy: -23.243 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -24.838 flat angles P-C4'-P energy: -14.792 tors. eta vs tors. theta energy: -28.081 Dist. restrs. and SS energy: 5.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -347.657543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.657543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.876565 (E_RNA) where: Base-Base interactions energy: -230.858 where: short stacking energy: -97.396 Base-Backbone interact. energy: 0.321 local terms energy: -117.338775 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -25.658 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -22.110 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -327.518500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.518500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.731862 (E_RNA) where: Base-Base interactions energy: -232.532 where: short stacking energy: -92.457 Base-Backbone interact. energy: -0.798 local terms energy: -94.402747 where: bonds (distance) C4'-P energy: -14.270 bonds (distance) P-C4' energy: -20.157 flat angles C4'-P-C4' energy: -21.102 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -20.742 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -299.041176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.041176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.305096 (E_RNA) where: Base-Base interactions energy: -207.107 where: short stacking energy: -84.252 Base-Backbone interact. energy: -0.853 local terms energy: -98.344995 where: bonds (distance) C4'-P energy: -17.078 bonds (distance) P-C4' energy: -21.064 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -16.333 tors. eta vs tors. theta energy: -15.832 Dist. restrs. and SS energy: 7.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -286.944941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.944941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.527859 (E_RNA) where: Base-Base interactions energy: -194.088 where: short stacking energy: -78.657 Base-Backbone interact. energy: -0.283 local terms energy: -99.156956 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -24.558 flat angles P-C4'-P energy: -14.487 tors. eta vs tors. theta energy: -13.417 Dist. restrs. and SS energy: 6.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -284.676351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.676351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.284927 (E_RNA) where: Base-Base interactions energy: -182.434 where: short stacking energy: -73.182 Base-Backbone interact. energy: -0.166 local terms energy: -103.685251 where: bonds (distance) C4'-P energy: -27.709 bonds (distance) P-C4' energy: -31.024 flat angles C4'-P-C4' energy: -15.707 flat angles P-C4'-P energy: -13.161 tors. eta vs tors. theta energy: -16.085 Dist. restrs. and SS energy: 1.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -395.534851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.534851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.538787 (E_RNA) where: Base-Base interactions energy: -264.133 where: short stacking energy: -122.393 Base-Backbone interact. energy: -0.414 local terms energy: -130.991835 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -33.018 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -15.473 tors. eta vs tors. theta energy: -30.362 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -393.113462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.113462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.272564 (E_RNA) where: Base-Base interactions energy: -263.739 where: short stacking energy: -123.618 Base-Backbone interact. energy: -0.979 local terms energy: -128.965368 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -23.678 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -32.200 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -369.997982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.997982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.157487 (E_RNA) where: Base-Base interactions energy: -242.441 where: short stacking energy: -107.806 Base-Backbone interact. energy: -1.278 local terms energy: -126.438475 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -31.488 flat angles C4'-P-C4' energy: -23.865 flat angles P-C4'-P energy: -15.816 tors. eta vs tors. theta energy: -29.197 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -333.340772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.340772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.222483 (E_RNA) where: Base-Base interactions energy: -231.203 where: short stacking energy: -110.924 Base-Backbone interact. energy: -0.046 local terms energy: -108.973190 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -21.572 flat angles C4'-P-C4' energy: -23.465 flat angles P-C4'-P energy: -16.468 tors. eta vs tors. theta energy: -24.287 Dist. restrs. and SS energy: 6.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -317.972113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.972113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.242009 (E_RNA) where: Base-Base interactions energy: -207.485 where: short stacking energy: -86.623 Base-Backbone interact. energy: -0.901 local terms energy: -116.855478 where: bonds (distance) C4'-P energy: -24.907 bonds (distance) P-C4' energy: -29.570 flat angles C4'-P-C4' energy: -26.383 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -16.845 Dist. restrs. and SS energy: 7.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -338.932562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.932562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.999991 (E_RNA) where: Base-Base interactions energy: -231.615 where: short stacking energy: -88.974 Base-Backbone interact. energy: -0.975 local terms energy: -106.410093 where: bonds (distance) C4'-P energy: -23.161 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -25.019 flat angles P-C4'-P energy: -13.100 tors. eta vs tors. theta energy: -19.341 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -337.878365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.878365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.129419 (E_RNA) where: Base-Base interactions energy: -235.428 where: short stacking energy: -101.610 Base-Backbone interact. energy: 0.494 local terms energy: -103.195897 where: bonds (distance) C4'-P energy: -23.625 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -20.403 flat angles P-C4'-P energy: -11.693 tors. eta vs tors. theta energy: -20.658 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -324.189705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.189705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.777356 (E_RNA) where: Base-Base interactions energy: -226.886 where: short stacking energy: -102.642 Base-Backbone interact. energy: -0.167 local terms energy: -104.724367 where: bonds (distance) C4'-P energy: -19.998 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -21.578 flat angles P-C4'-P energy: -15.077 tors. eta vs tors. theta energy: -23.036 Dist. restrs. and SS energy: 7.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -260.360285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.360285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.087125 (E_RNA) where: Base-Base interactions energy: -170.174 where: short stacking energy: -68.104 Base-Backbone interact. energy: -0.581 local terms energy: -96.331956 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -24.387 flat angles P-C4'-P energy: -13.619 tors. eta vs tors. theta energy: -12.967 Dist. restrs. and SS energy: 6.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -283.330078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.330078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.546364 (E_RNA) where: Base-Base interactions energy: -194.785 where: short stacking energy: -80.120 Base-Backbone interact. energy: -0.243 local terms energy: -88.518288 where: bonds (distance) C4'-P energy: -21.876 bonds (distance) P-C4' energy: -22.828 flat angles C4'-P-C4' energy: -16.860 flat angles P-C4'-P energy: -9.239 tors. eta vs tors. theta energy: -17.716 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -401.292991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.292991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.292991 (E_RNA) where: Base-Base interactions energy: -263.371 where: short stacking energy: -119.316 Base-Backbone interact. energy: -0.501 local terms energy: -137.421802 where: bonds (distance) C4'-P energy: -29.842 bonds (distance) P-C4' energy: -29.286 flat angles C4'-P-C4' energy: -26.553 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -29.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -391.111536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.111536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.117865 (E_RNA) where: Base-Base interactions energy: -260.077 where: short stacking energy: -121.688 Base-Backbone interact. energy: -0.214 local terms energy: -130.826881 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -29.448 flat angles C4'-P-C4' energy: -24.563 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -28.910 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -366.919980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.919980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.036008 (E_RNA) where: Base-Base interactions energy: -246.762 where: short stacking energy: -109.194 Base-Backbone interact. energy: -0.447 local terms energy: -119.827402 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -28.116 flat angles C4'-P-C4' energy: -22.283 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -25.580 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -331.341279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.341279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.337336 (E_RNA) where: Base-Base interactions energy: -227.036 where: short stacking energy: -97.031 Base-Backbone interact. energy: -0.396 local terms energy: -109.905636 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -22.193 flat angles C4'-P-C4' energy: -24.541 flat angles P-C4'-P energy: -13.198 tors. eta vs tors. theta energy: -24.827 Dist. restrs. and SS energy: 5.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -363.994889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.994889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.203810 (E_RNA) where: Base-Base interactions energy: -248.999 where: short stacking energy: -106.433 Base-Backbone interact. energy: -0.279 local terms energy: -114.925979 where: bonds (distance) C4'-P energy: -20.357 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -26.705 flat angles P-C4'-P energy: -16.586 tors. eta vs tors. theta energy: -23.000 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -306.187689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.187689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.137593 (E_RNA) where: Base-Base interactions energy: -213.099 where: short stacking energy: -93.540 Base-Backbone interact. energy: -1.192 local terms energy: -97.847105 where: bonds (distance) C4'-P energy: -15.460 bonds (distance) P-C4' energy: -23.761 flat angles C4'-P-C4' energy: -25.742 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -11.889 Dist. restrs. and SS energy: 5.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -321.739880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.739880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.071388 (E_RNA) where: Base-Base interactions energy: -232.747 where: short stacking energy: -96.516 Base-Backbone interact. energy: -0.708 local terms energy: -88.616009 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -17.434 flat angles C4'-P-C4' energy: -17.958 flat angles P-C4'-P energy: -13.701 tors. eta vs tors. theta energy: -17.124 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -296.813441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.813441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.646139 (E_RNA) where: Base-Base interactions energy: -199.800 where: short stacking energy: -80.496 Base-Backbone interact. energy: -0.301 local terms energy: -104.545245 where: bonds (distance) C4'-P energy: -18.155 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -25.801 flat angles P-C4'-P energy: -15.882 tors. eta vs tors. theta energy: -18.860 Dist. restrs. and SS energy: 7.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -293.709951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.709951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.154569 (E_RNA) where: Base-Base interactions energy: -200.753 where: short stacking energy: -84.038 Base-Backbone interact. energy: 0.890 local terms energy: -94.291887 where: bonds (distance) C4'-P energy: -19.122 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -22.634 flat angles P-C4'-P energy: -12.809 tors. eta vs tors. theta energy: -15.780 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -271.406627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.406627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.004659 (E_RNA) where: Base-Base interactions energy: -179.363 where: short stacking energy: -77.493 Base-Backbone interact. energy: -1.077 local terms energy: -98.564650 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -22.838 flat angles C4'-P-C4' energy: -20.158 flat angles P-C4'-P energy: -13.278 tors. eta vs tors. theta energy: -14.263 Dist. restrs. and SS energy: 7.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -395.662946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.662946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.667723 (E_RNA) where: Base-Base interactions energy: -263.389 where: short stacking energy: -117.435 Base-Backbone interact. energy: -0.328 local terms energy: -131.950990 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -30.586 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -16.708 tors. eta vs tors. theta energy: -28.423 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -377.638039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.638039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.831268 (E_RNA) where: Base-Base interactions energy: -260.228 where: short stacking energy: -123.145 Base-Backbone interact. energy: 3.174 local terms energy: -120.776737 where: bonds (distance) C4'-P energy: -20.149 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -26.741 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -345.360081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.360081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.662579 (E_RNA) where: Base-Base interactions energy: -234.218 where: short stacking energy: -96.281 Base-Backbone interact. energy: -0.264 local terms energy: -111.181043 where: bonds (distance) C4'-P energy: -22.556 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -21.256 flat angles P-C4'-P energy: -15.826 tors. eta vs tors. theta energy: -23.239 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -346.079830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.079830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.131862 (E_RNA) where: Base-Base interactions energy: -243.472 where: short stacking energy: -103.119 Base-Backbone interact. energy: 0.972 local terms energy: -103.632471 where: bonds (distance) C4'-P energy: -25.318 bonds (distance) P-C4' energy: -20.539 flat angles C4'-P-C4' energy: -22.736 flat angles P-C4'-P energy: -15.960 tors. eta vs tors. theta energy: -19.080 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -321.378818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.378818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.050388 (E_RNA) where: Base-Base interactions energy: -223.282 where: short stacking energy: -95.853 Base-Backbone interact. energy: -0.774 local terms energy: -103.994181 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -17.518 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -16.971 Dist. restrs. and SS energy: 6.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -310.672153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.672153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.859952 (E_RNA) where: Base-Base interactions energy: -210.380 where: short stacking energy: -85.020 Base-Backbone interact. energy: -1.813 local terms energy: -98.666655 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -21.042 flat angles C4'-P-C4' energy: -24.956 flat angles P-C4'-P energy: -13.430 tors. eta vs tors. theta energy: -17.986 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -301.442161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.442161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.887046 (E_RNA) where: Base-Base interactions energy: -218.312 where: short stacking energy: -85.862 Base-Backbone interact. energy: 1.048 local terms energy: -89.623423 where: bonds (distance) C4'-P energy: -15.149 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -23.510 flat angles P-C4'-P energy: -15.721 tors. eta vs tors. theta energy: -10.515 Dist. restrs. and SS energy: 5.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -300.464361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.464361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.498232 (E_RNA) where: Base-Base interactions energy: -207.942 where: short stacking energy: -88.763 Base-Backbone interact. energy: -0.210 local terms energy: -99.461936 where: bonds (distance) C4'-P energy: -15.189 bonds (distance) P-C4' energy: -28.096 flat angles C4'-P-C4' energy: -15.790 flat angles P-C4'-P energy: -19.242 tors. eta vs tors. theta energy: -21.144 Dist. restrs. and SS energy: 7.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -287.005528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.005528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.550739 (E_RNA) where: Base-Base interactions energy: -195.659 where: short stacking energy: -76.395 Base-Backbone interact. energy: -0.853 local terms energy: -91.038191 where: bonds (distance) C4'-P energy: -20.610 bonds (distance) P-C4' energy: -23.407 flat angles C4'-P-C4' energy: -17.021 flat angles P-C4'-P energy: -12.835 tors. eta vs tors. theta energy: -17.164 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -271.199457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.199457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.823741 (E_RNA) where: Base-Base interactions energy: -189.067 where: short stacking energy: -79.902 Base-Backbone interact. energy: -0.649 local terms energy: -87.108098 where: bonds (distance) C4'-P energy: -23.019 bonds (distance) P-C4' energy: -19.646 flat angles C4'-P-C4' energy: -16.965 flat angles P-C4'-P energy: -13.014 tors. eta vs tors. theta energy: -14.464 Dist. restrs. and SS energy: 5.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -393.523313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.523313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.893158 (E_RNA) where: Base-Base interactions energy: -264.627 where: short stacking energy: -122.322 Base-Backbone interact. energy: -0.941 local terms energy: -128.324802 where: bonds (distance) C4'-P energy: -23.433 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -24.389 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -31.953 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -382.439400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.439400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.444482 (E_RNA) where: Base-Base interactions energy: -256.724 where: short stacking energy: -115.067 Base-Backbone interact. energy: -0.179 local terms energy: -125.542096 where: bonds (distance) C4'-P energy: -25.310 bonds (distance) P-C4' energy: -21.004 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -19.736 tors. eta vs tors. theta energy: -29.985 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -352.689984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.689984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.749200 (E_RNA) where: Base-Base interactions energy: -241.235 where: short stacking energy: -100.517 Base-Backbone interact. energy: -0.762 local terms energy: -110.751657 where: bonds (distance) C4'-P energy: -21.736 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -26.240 flat angles P-C4'-P energy: -15.810 tors. eta vs tors. theta energy: -22.257 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -343.223315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.223315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.444761 (E_RNA) where: Base-Base interactions energy: -234.654 where: short stacking energy: -101.667 Base-Backbone interact. energy: -0.371 local terms energy: -108.420290 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -23.969 flat angles C4'-P-C4' energy: -25.250 flat angles P-C4'-P energy: -16.261 tors. eta vs tors. theta energy: -20.221 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -331.204891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.204891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.291317 (E_RNA) where: Base-Base interactions energy: -228.395 where: short stacking energy: -93.356 Base-Backbone interact. energy: -1.176 local terms energy: -101.720210 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -22.357 flat angles C4'-P-C4' energy: -23.719 flat angles P-C4'-P energy: -13.849 tors. eta vs tors. theta energy: -15.303 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -315.372912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.372912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.280792 (E_RNA) where: Base-Base interactions energy: -212.787 where: short stacking energy: -96.838 Base-Backbone interact. energy: -0.472 local terms energy: -109.022052 where: bonds (distance) C4'-P energy: -19.819 bonds (distance) P-C4' energy: -20.212 flat angles C4'-P-C4' energy: -21.233 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -26.734 Dist. restrs. and SS energy: 6.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -307.912952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.912952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.657068 (E_RNA) where: Base-Base interactions energy: -203.726 where: short stacking energy: -78.214 Base-Backbone interact. energy: -0.478 local terms energy: -112.453126 where: bonds (distance) C4'-P energy: -19.226 bonds (distance) P-C4' energy: -31.446 flat angles C4'-P-C4' energy: -26.027 flat angles P-C4'-P energy: -17.250 tors. eta vs tors. theta energy: -18.504 Dist. restrs. and SS energy: 8.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -297.027669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.027669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.775097 (E_RNA) where: Base-Base interactions energy: -202.554 where: short stacking energy: -78.308 Base-Backbone interact. energy: -0.903 local terms energy: -99.318325 where: bonds (distance) C4'-P energy: -17.380 bonds (distance) P-C4' energy: -23.036 flat angles C4'-P-C4' energy: -23.771 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -14.580 Dist. restrs. and SS energy: 5.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -265.545530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.545530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.522538 (E_RNA) where: Base-Base interactions energy: -176.547 where: short stacking energy: -69.000 Base-Backbone interact. energy: 0.421 local terms energy: -96.396059 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -28.660 flat angles C4'-P-C4' energy: -23.788 flat angles P-C4'-P energy: -12.217 tors. eta vs tors. theta energy: -11.301 Dist. restrs. and SS energy: 6.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -311.247553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.247553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.692576 (E_RNA) where: Base-Base interactions energy: -214.723 where: short stacking energy: -83.436 Base-Backbone interact. energy: -0.065 local terms energy: -99.445685 where: bonds (distance) C4'-P energy: -20.884 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -18.677 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -15.566 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.541 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -371.089110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.089110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.459342 (E_RNA) where: Base-Base interactions energy: -253.401 where: short stacking energy: -110.173 Base-Backbone interact. energy: -0.499 local terms energy: -117.560051 where: bonds (distance) C4'-P energy: -21.285 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -24.417 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -27.067 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -376.138995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.138995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.291081 (E_RNA) where: Base-Base interactions energy: -260.376 where: short stacking energy: -111.374 Base-Backbone interact. energy: -1.580 local terms energy: -114.334642 where: bonds (distance) C4'-P energy: -21.520 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -26.532 flat angles P-C4'-P energy: -15.885 tors. eta vs tors. theta energy: -24.251 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -388.446476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.446476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.483747 (E_RNA) where: Base-Base interactions energy: -264.663 where: short stacking energy: -117.503 Base-Backbone interact. energy: -0.089 local terms energy: -124.227225 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -20.832 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: -32.404 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -359.533503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.533503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.567007 (E_RNA) where: Base-Base interactions energy: -241.964 where: short stacking energy: -100.426 Base-Backbone interact. energy: -0.379 local terms energy: -117.223885 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -26.189 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -24.694 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -338.214318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.214318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.392658 (E_RNA) where: Base-Base interactions energy: -231.440 where: short stacking energy: -104.800 Base-Backbone interact. energy: -0.353 local terms energy: -106.599460 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -23.249 flat angles C4'-P-C4' energy: -22.678 flat angles P-C4'-P energy: -18.088 tors. eta vs tors. theta energy: -20.481 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -304.062399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.062399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.143310 (E_RNA) where: Base-Base interactions energy: -212.083 where: short stacking energy: -90.367 Base-Backbone interact. energy: -1.118 local terms energy: -98.149502 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -15.291 flat angles C4'-P-C4' energy: -25.758 flat angles P-C4'-P energy: -16.791 tors. eta vs tors. theta energy: -18.836 Dist. restrs. and SS energy: 7.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -309.368676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.368676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.734372 (E_RNA) where: Base-Base interactions energy: -215.214 where: short stacking energy: -94.119 Base-Backbone interact. energy: -0.772 local terms energy: -99.748883 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -18.403 flat angles P-C4'-P energy: -13.517 tors. eta vs tors. theta energy: -17.899 Dist. restrs. and SS energy: 6.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -296.910754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.910754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.656267 (E_RNA) where: Base-Base interactions energy: -207.213 where: short stacking energy: -90.229 Base-Backbone interact. energy: 7.133 local terms energy: -102.576239 where: bonds (distance) C4'-P energy: -19.072 bonds (distance) P-C4' energy: -19.811 flat angles C4'-P-C4' energy: -21.610 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -23.154 Dist. restrs. and SS energy: 5.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -269.395815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.395815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.944708 (E_RNA) where: Base-Base interactions energy: -179.548 where: short stacking energy: -70.447 Base-Backbone interact. energy: -0.431 local terms energy: -95.965877 where: bonds (distance) C4'-P energy: -19.957 bonds (distance) P-C4' energy: -22.975 flat angles C4'-P-C4' energy: -23.027 flat angles P-C4'-P energy: -15.228 tors. eta vs tors. theta energy: -14.778 Dist. restrs. and SS energy: 6.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -285.229939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.229939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.454615 (E_RNA) where: Base-Base interactions energy: -203.240 where: short stacking energy: -82.152 Base-Backbone interact. energy: 0.005 local terms energy: -82.219213 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -9.187 flat angles C4'-P-C4' energy: -24.196 flat angles P-C4'-P energy: -14.935 tors. eta vs tors. theta energy: -10.130 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -378.956062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.956062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.020993 (E_RNA) where: Base-Base interactions energy: -257.165 where: short stacking energy: -107.405 Base-Backbone interact. energy: -1.358 local terms energy: -120.498574 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -25.777 flat angles C4'-P-C4' energy: -24.850 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -24.741 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -380.594591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.594591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.947757 (E_RNA) where: Base-Base interactions energy: -256.837 where: short stacking energy: -117.168 Base-Backbone interact. energy: 2.993 local terms energy: -127.103210 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -31.883 flat angles C4'-P-C4' energy: -23.760 flat angles P-C4'-P energy: -13.960 tors. eta vs tors. theta energy: -31.211 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -377.343094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.343094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.403550 (E_RNA) where: Base-Base interactions energy: -255.912 where: short stacking energy: -111.821 Base-Backbone interact. energy: 0.809 local terms energy: -122.300473 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -22.131 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: -28.155 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -370.866329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.866329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.928821 (E_RNA) where: Base-Base interactions energy: -245.122 where: short stacking energy: -103.592 Base-Backbone interact. energy: -0.296 local terms energy: -126.058485 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -26.074 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -32.059 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -337.236624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.236624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.244491 (E_RNA) where: Base-Base interactions energy: -237.475 where: short stacking energy: -99.728 Base-Backbone interact. energy: 0.132 local terms energy: -99.901336 where: bonds (distance) C4'-P energy: -17.792 bonds (distance) P-C4' energy: -28.398 flat angles C4'-P-C4' energy: -23.227 flat angles P-C4'-P energy: -12.347 tors. eta vs tors. theta energy: -18.137 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -297.357913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.357913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.115972 (E_RNA) where: Base-Base interactions energy: -204.494 where: short stacking energy: -81.968 Base-Backbone interact. energy: -0.106 local terms energy: -100.515682 where: bonds (distance) C4'-P energy: -22.452 bonds (distance) P-C4' energy: -16.384 flat angles C4'-P-C4' energy: -25.931 flat angles P-C4'-P energy: -16.912 tors. eta vs tors. theta energy: -18.836 Dist. restrs. and SS energy: 7.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -289.669003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.669003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.825518 (E_RNA) where: Base-Base interactions energy: -191.364 where: short stacking energy: -72.944 Base-Backbone interact. energy: 0.546 local terms energy: -105.007891 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -22.533 flat angles C4'-P-C4' energy: -23.171 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: -17.997 Dist. restrs. and SS energy: 6.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -301.021425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.021425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.422317 (E_RNA) where: Base-Base interactions energy: -205.271 where: short stacking energy: -93.543 Base-Backbone interact. energy: -0.158 local terms energy: -101.993382 where: bonds (distance) C4'-P energy: -18.041 bonds (distance) P-C4' energy: -20.466 flat angles C4'-P-C4' energy: -24.711 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -16.713 Dist. restrs. and SS energy: 6.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -307.345287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.345287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.777618 (E_RNA) where: Base-Base interactions energy: -211.101 where: short stacking energy: -86.398 Base-Backbone interact. energy: -0.823 local terms energy: -95.854174 where: bonds (distance) C4'-P energy: -20.816 bonds (distance) P-C4' energy: -19.942 flat angles C4'-P-C4' energy: -24.002 flat angles P-C4'-P energy: -14.630 tors. eta vs tors. theta energy: -16.464 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -260.639359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.639359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.899416 (E_RNA) where: Base-Base interactions energy: -178.727 where: short stacking energy: -73.878 Base-Backbone interact. energy: -0.382 local terms energy: -87.790983 where: bonds (distance) C4'-P energy: -21.554 bonds (distance) P-C4' energy: -22.577 flat angles C4'-P-C4' energy: -19.444 flat angles P-C4'-P energy: -13.053 tors. eta vs tors. theta energy: -11.163 Dist. restrs. and SS energy: 6.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -378.754645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.754645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.921376 (E_RNA) where: Base-Base interactions energy: -259.359 where: short stacking energy: -108.688 Base-Backbone interact. energy: -0.207 local terms energy: -119.355679 where: bonds (distance) C4'-P energy: -24.196 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -21.964 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -393.562370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.562370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.721509 (E_RNA) where: Base-Base interactions energy: -269.055 where: short stacking energy: -128.453 Base-Backbone interact. energy: -0.139 local terms energy: -124.527477 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -15.697 tors. eta vs tors. theta energy: -34.610 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -372.072692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.072692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.193553 (E_RNA) where: Base-Base interactions energy: -249.873 where: short stacking energy: -110.828 Base-Backbone interact. energy: -0.283 local terms energy: -122.037520 where: bonds (distance) C4'-P energy: -30.210 bonds (distance) P-C4' energy: -24.393 flat angles C4'-P-C4' energy: -25.566 flat angles P-C4'-P energy: -12.044 tors. eta vs tors. theta energy: -29.824 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -363.899787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.899787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.052251 (E_RNA) where: Base-Base interactions energy: -250.805 where: short stacking energy: -114.798 Base-Backbone interact. energy: 0.119 local terms energy: -113.366629 where: bonds (distance) C4'-P energy: -15.400 bonds (distance) P-C4' energy: -20.851 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -13.556 tors. eta vs tors. theta energy: -30.869 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -332.652830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.652830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.773759 (E_RNA) where: Base-Base interactions energy: -229.041 where: short stacking energy: -91.400 Base-Backbone interact. energy: 1.034 local terms energy: -104.766923 where: bonds (distance) C4'-P energy: -18.654 bonds (distance) P-C4' energy: -21.492 flat angles C4'-P-C4' energy: -23.958 flat angles P-C4'-P energy: -19.600 tors. eta vs tors. theta energy: -21.062 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -302.000792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.000792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.599850 (E_RNA) where: Base-Base interactions energy: -208.514 where: short stacking energy: -86.506 Base-Backbone interact. energy: -0.115 local terms energy: -99.971268 where: bonds (distance) C4'-P energy: -18.843 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -23.126 flat angles P-C4'-P energy: -20.090 tors. eta vs tors. theta energy: -14.225 Dist. restrs. and SS energy: 6.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -292.256991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.256991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.133806 (E_RNA) where: Base-Base interactions energy: -200.553 where: short stacking energy: -89.089 Base-Backbone interact. energy: -0.726 local terms energy: -100.854200 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -23.269 flat angles P-C4'-P energy: -11.856 tors. eta vs tors. theta energy: -16.592 Dist. restrs. and SS energy: 9.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -303.069070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.069070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.171609 (E_RNA) where: Base-Base interactions energy: -208.187 where: short stacking energy: -73.921 Base-Backbone interact. energy: -0.418 local terms energy: -94.566715 where: bonds (distance) C4'-P energy: -14.670 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -25.030 flat angles P-C4'-P energy: -14.740 tors. eta vs tors. theta energy: -15.274 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -292.594062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.594062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.876366 (E_RNA) where: Base-Base interactions energy: -206.363 where: short stacking energy: -91.088 Base-Backbone interact. energy: -0.145 local terms energy: -93.368055 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -18.136 flat angles C4'-P-C4' energy: -22.616 flat angles P-C4'-P energy: -12.313 tors. eta vs tors. theta energy: -16.212 Dist. restrs. and SS energy: 7.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -249.320465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.320465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.706472 (E_RNA) where: Base-Base interactions energy: -172.697 where: short stacking energy: -68.680 Base-Backbone interact. energy: -0.219 local terms energy: -83.790597 where: bonds (distance) C4'-P energy: -18.562 bonds (distance) P-C4' energy: -26.318 flat angles C4'-P-C4' energy: -21.211 flat angles P-C4'-P energy: -4.570 tors. eta vs tors. theta energy: -13.130 Dist. restrs. and SS energy: 7.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -395.480930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.480930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.586795 (E_RNA) where: Base-Base interactions energy: -272.018 where: short stacking energy: -129.610 Base-Backbone interact. energy: -0.396 local terms energy: -123.172604 where: bonds (distance) C4'-P energy: -22.701 bonds (distance) P-C4' energy: -23.591 flat angles C4'-P-C4' energy: -22.238 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -33.825 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -375.946062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.946062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.005460 (E_RNA) where: Base-Base interactions energy: -257.293 where: short stacking energy: -112.828 Base-Backbone interact. energy: -0.653 local terms energy: -118.059523 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -21.639 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -26.199 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -366.869609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.869609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.137537 (E_RNA) where: Base-Base interactions energy: -248.251 where: short stacking energy: -114.357 Base-Backbone interact. energy: -0.356 local terms energy: -118.531195 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -20.257 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -30.275 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -348.840503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.840503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.943029 (E_RNA) where: Base-Base interactions energy: -234.270 where: short stacking energy: -100.732 Base-Backbone interact. energy: -0.348 local terms energy: -114.324873 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -21.478 flat angles C4'-P-C4' energy: -26.955 flat angles P-C4'-P energy: -14.169 tors. eta vs tors. theta energy: -26.668 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -338.926323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.926323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.029353 (E_RNA) where: Base-Base interactions energy: -237.272 where: short stacking energy: -95.248 Base-Backbone interact. energy: -0.936 local terms energy: -100.820741 where: bonds (distance) C4'-P energy: -25.574 bonds (distance) P-C4' energy: -18.982 flat angles C4'-P-C4' energy: -26.553 flat angles P-C4'-P energy: -15.942 tors. eta vs tors. theta energy: -13.769 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -318.404764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.404764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.049926 (E_RNA) where: Base-Base interactions energy: -217.914 where: short stacking energy: -93.216 Base-Backbone interact. energy: -0.692 local terms energy: -106.444048 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -21.554 flat angles C4'-P-C4' energy: -20.122 flat angles P-C4'-P energy: -17.630 tors. eta vs tors. theta energy: -26.190 Dist. restrs. and SS energy: 6.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -309.043642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.043642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.725286 (E_RNA) where: Base-Base interactions energy: -211.421 where: short stacking energy: -87.981 Base-Backbone interact. energy: -0.268 local terms energy: -104.036571 where: bonds (distance) C4'-P energy: -16.480 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -18.912 flat angles P-C4'-P energy: -15.625 tors. eta vs tors. theta energy: -27.539 Dist. restrs. and SS energy: 6.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -303.262562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.262562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.330338 (E_RNA) where: Base-Base interactions energy: -217.057 where: short stacking energy: -86.191 Base-Backbone interact. energy: -0.532 local terms energy: -85.741834 where: bonds (distance) C4'-P energy: -7.407 bonds (distance) P-C4' energy: -24.062 flat angles C4'-P-C4' energy: -18.865 flat angles P-C4'-P energy: -17.797 tors. eta vs tors. theta energy: -17.610 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -270.858931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.858931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.376822 (E_RNA) where: Base-Base interactions energy: -183.099 where: short stacking energy: -82.556 Base-Backbone interact. energy: -0.412 local terms energy: -93.865718 where: bonds (distance) C4'-P energy: -19.280 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -21.376 flat angles P-C4'-P energy: -12.683 tors. eta vs tors. theta energy: -15.954 Dist. restrs. and SS energy: 6.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -256.003792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.003792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.354900 (E_RNA) where: Base-Base interactions energy: -171.449 where: short stacking energy: -77.885 Base-Backbone interact. energy: -0.108 local terms energy: -92.798403 where: bonds (distance) C4'-P energy: -20.047 bonds (distance) P-C4' energy: -22.854 flat angles C4'-P-C4' energy: -18.645 flat angles P-C4'-P energy: -11.952 tors. eta vs tors. theta energy: -19.300 Dist. restrs. and SS energy: 8.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -397.393795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.393795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.727518 (E_RNA) where: Base-Base interactions energy: -265.688 where: short stacking energy: -125.780 Base-Backbone interact. energy: -0.832 local terms energy: -131.207629 where: bonds (distance) C4'-P energy: -27.548 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -26.178 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -31.464 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -385.804035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.804035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.849787 (E_RNA) where: Base-Base interactions energy: -263.242 where: short stacking energy: -119.764 Base-Backbone interact. energy: -0.045 local terms energy: -122.563359 where: bonds (distance) C4'-P energy: -21.368 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -17.517 tors. eta vs tors. theta energy: -26.216 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -379.839191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.839191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.946750 (E_RNA) where: Base-Base interactions energy: -250.220 where: short stacking energy: -114.026 Base-Backbone interact. energy: -1.286 local terms energy: -128.440801 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -27.300 flat angles P-C4'-P energy: -15.541 tors. eta vs tors. theta energy: -33.757 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -345.595017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.595017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.751222 (E_RNA) where: Base-Base interactions energy: -241.336 where: short stacking energy: -105.162 Base-Backbone interact. energy: -0.069 local terms energy: -104.346116 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -18.523 flat angles C4'-P-C4' energy: -25.290 flat angles P-C4'-P energy: -13.780 tors. eta vs tors. theta energy: -21.260 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -327.346083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.346083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.543875 (E_RNA) where: Base-Base interactions energy: -223.723 where: short stacking energy: -91.457 Base-Backbone interact. energy: -0.467 local terms energy: -103.353959 where: bonds (distance) C4'-P energy: -24.025 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -23.784 flat angles P-C4'-P energy: -10.924 tors. eta vs tors. theta energy: -16.760 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -313.197998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.197998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.677877 (E_RNA) where: Base-Base interactions energy: -212.944 where: short stacking energy: -94.137 Base-Backbone interact. energy: -0.896 local terms energy: -106.837755 where: bonds (distance) C4'-P energy: -27.085 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -26.324 flat angles P-C4'-P energy: -12.447 tors. eta vs tors. theta energy: -17.905 Dist. restrs. and SS energy: 7.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -311.710953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.710953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.352459 (E_RNA) where: Base-Base interactions energy: -213.711 where: short stacking energy: -101.319 Base-Backbone interact. energy: -1.062 local terms energy: -103.579796 where: bonds (distance) C4'-P energy: -20.751 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -24.740 flat angles P-C4'-P energy: -12.273 tors. eta vs tors. theta energy: -22.509 Dist. restrs. and SS energy: 6.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -310.573967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.573967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.641997 (E_RNA) where: Base-Base interactions energy: -226.418 where: short stacking energy: -89.445 Base-Backbone interact. energy: -0.396 local terms energy: -83.827408 where: bonds (distance) C4'-P energy: -13.433 bonds (distance) P-C4' energy: -13.161 flat angles C4'-P-C4' energy: -24.595 flat angles P-C4'-P energy: -15.852 tors. eta vs tors. theta energy: -16.786 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -267.942945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.942945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.640069 (E_RNA) where: Base-Base interactions energy: -191.807 where: short stacking energy: -86.027 Base-Backbone interact. energy: 0.261 local terms energy: -83.093852 where: bonds (distance) C4'-P energy: -18.269 bonds (distance) P-C4' energy: -17.104 flat angles C4'-P-C4' energy: -24.394 flat angles P-C4'-P energy: -10.406 tors. eta vs tors. theta energy: -12.921 Dist. restrs. and SS energy: 6.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -246.379159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.379159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.950734 (E_RNA) where: Base-Base interactions energy: -168.821 where: short stacking energy: -70.824 Base-Backbone interact. energy: -0.193 local terms energy: -84.937319 where: bonds (distance) C4'-P energy: -19.550 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -19.420 flat angles P-C4'-P energy: -15.971 tors. eta vs tors. theta energy: -10.955 Dist. restrs. and SS energy: 7.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -390.187793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.187793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.499757 (E_RNA) where: Base-Base interactions energy: -268.295 where: short stacking energy: -122.556 Base-Backbone interact. energy: -0.838 local terms energy: -121.366638 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -22.144 flat angles C4'-P-C4' energy: -24.371 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -32.217 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -360.096601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.096601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.255145 (E_RNA) where: Base-Base interactions energy: -249.507 where: short stacking energy: -106.029 Base-Backbone interact. energy: 0.460 local terms energy: -111.208094 where: bonds (distance) C4'-P energy: -26.320 bonds (distance) P-C4' energy: -17.597 flat angles C4'-P-C4' energy: -21.150 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: -26.785 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -378.114400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.114400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.143170 (E_RNA) where: Base-Base interactions energy: -260.837 where: short stacking energy: -120.700 Base-Backbone interact. energy: -0.823 local terms energy: -116.483254 where: bonds (distance) C4'-P energy: -13.560 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -24.412 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: -33.550 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -356.539043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.539043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.580449 (E_RNA) where: Base-Base interactions energy: -239.197 where: short stacking energy: -104.473 Base-Backbone interact. energy: -0.186 local terms energy: -117.197171 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -30.439 flat angles C4'-P-C4' energy: -26.008 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -23.806 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -314.888030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.888030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.417124 (E_RNA) where: Base-Base interactions energy: -214.498 where: short stacking energy: -85.771 Base-Backbone interact. energy: -0.717 local terms energy: -107.202374 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -25.752 flat angles C4'-P-C4' energy: -23.470 flat angles P-C4'-P energy: -17.383 tors. eta vs tors. theta energy: -17.718 Dist. restrs. and SS energy: 7.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -333.474929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.474929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.963026 (E_RNA) where: Base-Base interactions energy: -228.319 where: short stacking energy: -104.151 Base-Backbone interact. energy: -0.751 local terms energy: -104.892802 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -22.854 flat angles P-C4'-P energy: -12.754 tors. eta vs tors. theta energy: -20.322 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -278.645294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.645294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.757088 (E_RNA) where: Base-Base interactions energy: -197.642 where: short stacking energy: -78.654 Base-Backbone interact. energy: 1.537 local terms energy: -82.651972 where: bonds (distance) C4'-P energy: -15.972 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -19.220 flat angles P-C4'-P energy: -14.773 tors. eta vs tors. theta energy: -9.948 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -309.134169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.134169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.511259 (E_RNA) where: Base-Base interactions energy: -217.457 where: short stacking energy: -92.605 Base-Backbone interact. energy: -0.672 local terms energy: -97.625070 where: bonds (distance) C4'-P energy: -16.990 bonds (distance) P-C4' energy: -19.228 flat angles C4'-P-C4' energy: -25.360 flat angles P-C4'-P energy: -17.938 tors. eta vs tors. theta energy: -18.109 Dist. restrs. and SS energy: 6.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -273.782972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.782972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.034318 (E_RNA) where: Base-Base interactions energy: -185.842 where: short stacking energy: -86.698 Base-Backbone interact. energy: -0.319 local terms energy: -93.873727 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -15.379 flat angles C4'-P-C4' energy: -21.440 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -16.267 Dist. restrs. and SS energy: 6.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -245.337818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.337818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.226037 (E_RNA) where: Base-Base interactions energy: -178.696 where: short stacking energy: -78.506 Base-Backbone interact. energy: -0.394 local terms energy: -72.135822 where: bonds (distance) C4'-P energy: -16.552 bonds (distance) P-C4' energy: -16.299 flat angles C4'-P-C4' energy: -18.659 flat angles P-C4'-P energy: -9.278 tors. eta vs tors. theta energy: -11.348 Dist. restrs. and SS energy: 5.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -402.151440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.151440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.211690 (E_RNA) where: Base-Base interactions energy: -277.445 where: short stacking energy: -131.785 Base-Backbone interact. energy: -0.294 local terms energy: -124.472885 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -21.978 flat angles C4'-P-C4' energy: -25.433 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -30.792 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -372.550216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.550216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.599122 (E_RNA) where: Base-Base interactions energy: -258.822 where: short stacking energy: -118.379 Base-Backbone interact. energy: 0.341 local terms energy: -114.118112 where: bonds (distance) C4'-P energy: -18.937 bonds (distance) P-C4' energy: -23.810 flat angles C4'-P-C4' energy: -27.059 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -26.643 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -368.840143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.840143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.020652 (E_RNA) where: Base-Base interactions energy: -253.483 where: short stacking energy: -106.804 Base-Backbone interact. energy: -1.436 local terms energy: -114.101174 where: bonds (distance) C4'-P energy: -18.888 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -25.403 flat angles P-C4'-P energy: -16.159 tors. eta vs tors. theta energy: -25.379 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -364.947506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.947506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.029304 (E_RNA) where: Base-Base interactions energy: -250.698 where: short stacking energy: -110.429 Base-Backbone interact. energy: -0.046 local terms energy: -114.285479 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -30.056 flat angles P-C4'-P energy: -14.534 tors. eta vs tors. theta energy: -24.596 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -307.252494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.252494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.111878 (E_RNA) where: Base-Base interactions energy: -210.617 where: short stacking energy: -94.220 Base-Backbone interact. energy: -0.232 local terms energy: -102.426246 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -19.199 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: -20.783 Dist. restrs. and SS energy: 5.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -334.872520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.872520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.100598 (E_RNA) where: Base-Base interactions energy: -224.663 where: short stacking energy: -89.605 Base-Backbone interact. energy: -0.642 local terms energy: -109.795920 where: bonds (distance) C4'-P energy: -21.902 bonds (distance) P-C4' energy: -29.911 flat angles C4'-P-C4' energy: -26.069 flat angles P-C4'-P energy: -17.802 tors. eta vs tors. theta energy: -14.112 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -301.110899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.110899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.230693 (E_RNA) where: Base-Base interactions energy: -204.240 where: short stacking energy: -72.476 Base-Backbone interact. energy: -0.552 local terms energy: -96.439361 where: bonds (distance) C4'-P energy: -23.392 bonds (distance) P-C4' energy: -20.344 flat angles C4'-P-C4' energy: -24.028 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -11.486 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -311.434419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.434419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.268831 (E_RNA) where: Base-Base interactions energy: -219.870 where: short stacking energy: -97.875 Base-Backbone interact. energy: -0.449 local terms energy: -100.949634 where: bonds (distance) C4'-P energy: -20.454 bonds (distance) P-C4' energy: -20.788 flat angles C4'-P-C4' energy: -25.477 flat angles P-C4'-P energy: -15.903 tors. eta vs tors. theta energy: -18.327 Dist. restrs. and SS energy: 9.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -270.060978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.060978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.768968 (E_RNA) where: Base-Base interactions energy: -179.064 where: short stacking energy: -74.783 Base-Backbone interact. energy: -0.027 local terms energy: -99.677873 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -23.679 flat angles P-C4'-P energy: -15.460 tors. eta vs tors. theta energy: -14.245 Dist. restrs. and SS energy: 8.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -236.998594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.998594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.973742 (E_RNA) where: Base-Base interactions energy: -165.702 where: short stacking energy: -65.010 Base-Backbone interact. energy: -0.413 local terms energy: -82.858470 where: bonds (distance) C4'-P energy: -20.129 bonds (distance) P-C4' energy: -14.250 flat angles C4'-P-C4' energy: -23.251 flat angles P-C4'-P energy: -12.747 tors. eta vs tors. theta energy: -12.481 Dist. restrs. and SS energy: 11.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -383.161381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.161381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.210424 (E_RNA) where: Base-Base interactions energy: -254.872 where: short stacking energy: -117.728 Base-Backbone interact. energy: -0.026 local terms energy: -128.312578 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -26.144 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -27.410 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -386.105530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.105530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.243155 (E_RNA) where: Base-Base interactions energy: -257.746 where: short stacking energy: -117.181 Base-Backbone interact. energy: -0.250 local terms energy: -128.247154 where: bonds (distance) C4'-P energy: -25.102 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -17.521 tors. eta vs tors. theta energy: -29.678 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -371.879167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.879167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.065592 (E_RNA) where: Base-Base interactions energy: -251.639 where: short stacking energy: -110.527 Base-Backbone interact. energy: -0.069 local terms energy: -120.357720 where: bonds (distance) C4'-P energy: -25.541 bonds (distance) P-C4' energy: -21.126 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -14.882 tors. eta vs tors. theta energy: -31.218 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -362.422441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.422441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.541511 (E_RNA) where: Base-Base interactions energy: -254.228 where: short stacking energy: -99.825 Base-Backbone interact. energy: 4.244 local terms energy: -112.557542 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -24.816 flat angles C4'-P-C4' energy: -23.922 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -23.714 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -331.296150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.296150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.369009 (E_RNA) where: Base-Base interactions energy: -218.289 where: short stacking energy: -88.576 Base-Backbone interact. energy: -0.971 local terms energy: -112.108933 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -25.134 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -13.845 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -332.142001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.142001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.960885 (E_RNA) where: Base-Base interactions energy: -229.579 where: short stacking energy: -99.938 Base-Backbone interact. energy: -0.890 local terms energy: -108.491899 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -24.197 flat angles P-C4'-P energy: -13.598 tors. eta vs tors. theta energy: -23.365 Dist. restrs. and SS energy: 6.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -314.656062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.656062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.226232 (E_RNA) where: Base-Base interactions energy: -214.955 where: short stacking energy: -91.217 Base-Backbone interact. energy: -0.215 local terms energy: -107.055847 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -23.752 flat angles C4'-P-C4' energy: -24.855 flat angles P-C4'-P energy: -16.439 tors. eta vs tors. theta energy: -17.958 Dist. restrs. and SS energy: 7.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -303.207184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.207184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.219219 (E_RNA) where: Base-Base interactions energy: -212.235 where: short stacking energy: -81.131 Base-Backbone interact. energy: 0.944 local terms energy: -91.927825 where: bonds (distance) C4'-P energy: -22.217 bonds (distance) P-C4' energy: -25.313 flat angles C4'-P-C4' energy: -19.612 flat angles P-C4'-P energy: -14.552 tors. eta vs tors. theta energy: -10.233 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -255.432349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.432349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.717956 (E_RNA) where: Base-Base interactions energy: -172.528 where: short stacking energy: -71.905 Base-Backbone interact. energy: 0.631 local terms energy: -93.821555 where: bonds (distance) C4'-P energy: -21.153 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -20.073 flat angles P-C4'-P energy: -11.945 tors. eta vs tors. theta energy: -14.725 Dist. restrs. and SS energy: 10.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -258.196487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.196487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.097987 (E_RNA) where: Base-Base interactions energy: -186.196 where: short stacking energy: -81.403 Base-Backbone interact. energy: -0.502 local terms energy: -80.400720 where: bonds (distance) C4'-P energy: -24.688 bonds (distance) P-C4' energy: -18.310 flat angles C4'-P-C4' energy: -18.408 flat angles P-C4'-P energy: -6.029 tors. eta vs tors. theta energy: -12.965 Dist. restrs. and SS energy: 8.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -396.414002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.414002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.436093 (E_RNA) where: Base-Base interactions energy: -267.235 where: short stacking energy: -127.562 Base-Backbone interact. energy: 0.166 local terms energy: -129.367123 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -28.918 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -387.437383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.437383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.686856 (E_RNA) where: Base-Base interactions energy: -265.610 where: short stacking energy: -120.097 Base-Backbone interact. energy: -0.349 local terms energy: -121.727800 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -20.869 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -16.331 tors. eta vs tors. theta energy: -29.494 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -380.419254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.419254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.651711 (E_RNA) where: Base-Base interactions energy: -251.768 where: short stacking energy: -114.694 Base-Backbone interact. energy: -0.401 local terms energy: -128.482925 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -26.691 flat angles P-C4'-P energy: -18.890 tors. eta vs tors. theta energy: -31.538 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -336.951524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.951524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.954664 (E_RNA) where: Base-Base interactions energy: -229.786 where: short stacking energy: -100.711 Base-Backbone interact. energy: -0.615 local terms energy: -106.553911 where: bonds (distance) C4'-P energy: -20.568 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -25.376 flat angles P-C4'-P energy: -16.599 tors. eta vs tors. theta energy: -15.981 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -339.800966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.800966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.927158 (E_RNA) where: Base-Base interactions energy: -233.126 where: short stacking energy: -95.432 Base-Backbone interact. energy: -0.529 local terms energy: -106.272550 where: bonds (distance) C4'-P energy: -23.260 bonds (distance) P-C4' energy: -24.724 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -15.031 tors. eta vs tors. theta energy: -15.056 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -311.094770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.094770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.989828 (E_RNA) where: Base-Base interactions energy: -222.780 where: short stacking energy: -95.411 Base-Backbone interact. energy: -0.380 local terms energy: -93.830243 where: bonds (distance) C4'-P energy: -17.042 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -14.962 flat angles P-C4'-P energy: -15.783 tors. eta vs tors. theta energy: -20.281 Dist. restrs. and SS energy: 5.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -308.516560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.516560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.981035 (E_RNA) where: Base-Base interactions energy: -215.441 where: short stacking energy: -93.368 Base-Backbone interact. energy: -0.826 local terms energy: -101.714371 where: bonds (distance) C4'-P energy: -23.715 bonds (distance) P-C4' energy: -23.410 flat angles C4'-P-C4' energy: -27.605 flat angles P-C4'-P energy: -6.240 tors. eta vs tors. theta energy: -20.745 Dist. restrs. and SS energy: 9.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -295.215753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.215753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.625698 (E_RNA) where: Base-Base interactions energy: -205.213 where: short stacking energy: -74.575 Base-Backbone interact. energy: -0.685 local terms energy: -89.727744 where: bonds (distance) C4'-P energy: -16.118 bonds (distance) P-C4' energy: -23.143 flat angles C4'-P-C4' energy: -22.911 flat angles P-C4'-P energy: -17.124 tors. eta vs tors. theta energy: -10.432 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -257.657222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.657222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.471341 (E_RNA) where: Base-Base interactions energy: -177.150 where: short stacking energy: -67.149 Base-Backbone interact. energy: -0.731 local terms energy: -91.589513 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -20.918 flat angles C4'-P-C4' energy: -21.927 flat angles P-C4'-P energy: -13.434 tors. eta vs tors. theta energy: -14.764 Dist. restrs. and SS energy: 11.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -271.724259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.724259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.383926 (E_RNA) where: Base-Base interactions energy: -183.644 where: short stacking energy: -81.575 Base-Backbone interact. energy: -1.431 local terms energy: -96.308796 where: bonds (distance) C4'-P energy: -30.124 bonds (distance) P-C4' energy: -20.158 flat angles C4'-P-C4' energy: -18.132 flat angles P-C4'-P energy: -10.810 tors. eta vs tors. theta energy: -17.086 Dist. restrs. and SS energy: 9.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -394.367242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.367242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.442586 (E_RNA) where: Base-Base interactions energy: -265.417 where: short stacking energy: -125.358 Base-Backbone interact. energy: -0.455 local terms energy: -128.569982 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -29.771 flat angles C4'-P-C4' energy: -25.434 flat angles P-C4'-P energy: -18.121 tors. eta vs tors. theta energy: -29.618 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -375.274126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.274126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.402741 (E_RNA) where: Base-Base interactions energy: -252.184 where: short stacking energy: -115.746 Base-Backbone interact. energy: -0.130 local terms energy: -123.089171 where: bonds (distance) C4'-P energy: -27.945 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -26.411 flat angles P-C4'-P energy: -14.360 tors. eta vs tors. theta energy: -28.678 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -405.588659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.588659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.751891 (E_RNA) where: Base-Base interactions energy: -270.765 where: short stacking energy: -128.802 Base-Backbone interact. energy: -1.328 local terms energy: -133.658508 where: bonds (distance) C4'-P energy: -28.165 bonds (distance) P-C4' energy: -24.727 flat angles C4'-P-C4' energy: -26.253 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -33.942 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -333.662047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.662047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.718410 (E_RNA) where: Base-Base interactions energy: -228.753 where: short stacking energy: -93.730 Base-Backbone interact. energy: 0.219 local terms energy: -105.184563 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -22.844 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -13.791 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -341.149766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.149766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.207562 (E_RNA) where: Base-Base interactions energy: -236.416 where: short stacking energy: -95.039 Base-Backbone interact. energy: -0.634 local terms energy: -104.157953 where: bonds (distance) C4'-P energy: -22.751 bonds (distance) P-C4' energy: -23.819 flat angles C4'-P-C4' energy: -23.076 flat angles P-C4'-P energy: -14.007 tors. eta vs tors. theta energy: -20.506 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -317.142205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.142205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.093713 (E_RNA) where: Base-Base interactions energy: -225.536 where: short stacking energy: -93.392 Base-Backbone interact. energy: -0.752 local terms energy: -96.805319 where: bonds (distance) C4'-P energy: -13.568 bonds (distance) P-C4' energy: -24.006 flat angles C4'-P-C4' energy: -17.807 flat angles P-C4'-P energy: -19.179 tors. eta vs tors. theta energy: -22.245 Dist. restrs. and SS energy: 5.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -299.878033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.878033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.001884 (E_RNA) where: Base-Base interactions energy: -209.213 where: short stacking energy: -77.658 Base-Backbone interact. energy: -0.180 local terms energy: -90.609367 where: bonds (distance) C4'-P energy: -22.606 bonds (distance) P-C4' energy: -17.998 flat angles C4'-P-C4' energy: -24.079 flat angles P-C4'-P energy: -15.317 tors. eta vs tors. theta energy: -10.609 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -284.965289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.965289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.528512 (E_RNA) where: Base-Base interactions energy: -205.477 where: short stacking energy: -94.052 Base-Backbone interact. energy: -0.167 local terms energy: -84.883803 where: bonds (distance) C4'-P energy: -20.518 bonds (distance) P-C4' energy: -9.494 flat angles C4'-P-C4' energy: -23.892 flat angles P-C4'-P energy: -11.603 tors. eta vs tors. theta energy: -19.377 Dist. restrs. and SS energy: 5.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -263.189864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.189864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.230518 (E_RNA) where: Base-Base interactions energy: -177.781 where: short stacking energy: -67.965 Base-Backbone interact. energy: 0.242 local terms energy: -92.691107 where: bonds (distance) C4'-P energy: -15.550 bonds (distance) P-C4' energy: -30.665 flat angles C4'-P-C4' energy: -21.702 flat angles P-C4'-P energy: -17.452 tors. eta vs tors. theta energy: -7.323 Dist. restrs. and SS energy: 7.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -256.057612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.057612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.301113 (E_RNA) where: Base-Base interactions energy: -172.852 where: short stacking energy: -70.552 Base-Backbone interact. energy: -0.878 local terms energy: -90.570481 where: bonds (distance) C4'-P energy: -19.951 bonds (distance) P-C4' energy: -20.841 flat angles C4'-P-C4' energy: -14.133 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -15.943 Dist. restrs. and SS energy: 8.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -400.557286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.557286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.595910 (E_RNA) where: Base-Base interactions energy: -275.585 where: short stacking energy: -132.236 Base-Backbone interact. energy: -0.249 local terms energy: -124.762451 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -24.285 flat angles P-C4'-P energy: -13.931 tors. eta vs tors. theta energy: -31.636 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -400.681189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.681189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.698020 (E_RNA) where: Base-Base interactions energy: -270.951 where: short stacking energy: -124.922 Base-Backbone interact. energy: -0.090 local terms energy: -129.657054 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -31.499 flat angles C4'-P-C4' energy: -23.428 flat angles P-C4'-P energy: -15.352 tors. eta vs tors. theta energy: -36.129 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -386.267742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.267742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.404624 (E_RNA) where: Base-Base interactions energy: -255.216 where: short stacking energy: -115.356 Base-Backbone interact. energy: -0.320 local terms energy: -130.868820 where: bonds (distance) C4'-P energy: -24.908 bonds (distance) P-C4' energy: -28.731 flat angles C4'-P-C4' energy: -24.802 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -29.899 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -345.955439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.955439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.201431 (E_RNA) where: Base-Base interactions energy: -235.881 where: short stacking energy: -102.801 Base-Backbone interact. energy: -0.913 local terms energy: -109.407723 where: bonds (distance) C4'-P energy: -18.716 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -28.850 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -20.649 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -335.093514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.093514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.370862 (E_RNA) where: Base-Base interactions energy: -228.560 where: short stacking energy: -97.833 Base-Backbone interact. energy: -0.523 local terms energy: -106.288239 where: bonds (distance) C4'-P energy: -24.965 bonds (distance) P-C4' energy: -25.271 flat angles C4'-P-C4' energy: -21.380 flat angles P-C4'-P energy: -16.873 tors. eta vs tors. theta energy: -17.799 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -312.697023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.697023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.096071 (E_RNA) where: Base-Base interactions energy: -209.516 where: short stacking energy: -89.584 Base-Backbone interact. energy: -0.726 local terms energy: -102.854299 where: bonds (distance) C4'-P energy: -18.542 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -24.483 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -14.749 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -310.174194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.174194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.304927 (E_RNA) where: Base-Base interactions energy: -222.341 where: short stacking energy: -91.877 Base-Backbone interact. energy: 2.966 local terms energy: -96.929943 where: bonds (distance) C4'-P energy: -20.378 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -21.500 flat angles P-C4'-P energy: -14.006 tors. eta vs tors. theta energy: -22.198 Dist. restrs. and SS energy: 6.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -277.258705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.258705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.198258 (E_RNA) where: Base-Base interactions energy: -183.784 where: short stacking energy: -75.398 Base-Backbone interact. energy: -0.379 local terms energy: -102.035429 where: bonds (distance) C4'-P energy: -26.029 bonds (distance) P-C4' energy: -26.674 flat angles C4'-P-C4' energy: -21.934 flat angles P-C4'-P energy: -13.529 tors. eta vs tors. theta energy: -13.869 Dist. restrs. and SS energy: 8.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -301.204117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.204117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.525171 (E_RNA) where: Base-Base interactions energy: -204.836 where: short stacking energy: -86.190 Base-Backbone interact. energy: -0.548 local terms energy: -102.140504 where: bonds (distance) C4'-P energy: -23.409 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -19.901 flat angles P-C4'-P energy: -17.129 tors. eta vs tors. theta energy: -17.044 Dist. restrs. and SS energy: 6.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -252.929048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.929048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.023308 (E_RNA) where: Base-Base interactions energy: -174.656 where: short stacking energy: -75.705 Base-Backbone interact. energy: -0.267 local terms energy: -86.100342 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -12.319 flat angles C4'-P-C4' energy: -20.335 flat angles P-C4'-P energy: -14.374 tors. eta vs tors. theta energy: -14.349 Dist. restrs. and SS energy: 8.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -408.015988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.015988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.146821 (E_RNA) where: Base-Base interactions energy: -268.267 where: short stacking energy: -129.817 Base-Backbone interact. energy: -0.071 local terms energy: -139.808684 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -16.418 tors. eta vs tors. theta energy: -35.784 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -381.761239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.761239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.013404 (E_RNA) where: Base-Base interactions energy: -254.824 where: short stacking energy: -113.279 Base-Backbone interact. energy: -0.361 local terms energy: -126.828509 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -31.600 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -370.089277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.089277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.129701 (E_RNA) where: Base-Base interactions energy: -245.447 where: short stacking energy: -108.505 Base-Backbone interact. energy: -0.283 local terms energy: -124.400502 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -27.754 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -27.968 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -335.868847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.868847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.071606 (E_RNA) where: Base-Base interactions energy: -226.316 where: short stacking energy: -86.162 Base-Backbone interact. energy: -0.648 local terms energy: -109.108397 where: bonds (distance) C4'-P energy: -20.142 bonds (distance) P-C4' energy: -25.844 flat angles C4'-P-C4' energy: -30.151 flat angles P-C4'-P energy: -13.014 tors. eta vs tors. theta energy: -19.958 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -345.730395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.730395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.949821 (E_RNA) where: Base-Base interactions energy: -240.015 where: short stacking energy: -100.311 Base-Backbone interact. energy: -0.474 local terms energy: -105.461211 where: bonds (distance) C4'-P energy: -20.949 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -21.038 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: -17.128 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -332.791905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.791905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.342537 (E_RNA) where: Base-Base interactions energy: -222.477 where: short stacking energy: -103.559 Base-Backbone interact. energy: -0.634 local terms energy: -110.230971 where: bonds (distance) C4'-P energy: -20.173 bonds (distance) P-C4' energy: -23.735 flat angles C4'-P-C4' energy: -23.525 flat angles P-C4'-P energy: -16.591 tors. eta vs tors. theta energy: -26.207 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -308.173911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.173911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.636700 (E_RNA) where: Base-Base interactions energy: -223.317 where: short stacking energy: -94.340 Base-Backbone interact. energy: -1.522 local terms energy: -89.797123 where: bonds (distance) C4'-P energy: -22.043 bonds (distance) P-C4' energy: -17.107 flat angles C4'-P-C4' energy: -17.669 flat angles P-C4'-P energy: -13.221 tors. eta vs tors. theta energy: -19.756 Dist. restrs. and SS energy: 6.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -250.318193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.318193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.138667 (E_RNA) where: Base-Base interactions energy: -180.505 where: short stacking energy: -75.073 Base-Backbone interact. energy: 0.057 local terms energy: -77.690754 where: bonds (distance) C4'-P energy: -10.476 bonds (distance) P-C4' energy: -20.390 flat angles C4'-P-C4' energy: -19.524 flat angles P-C4'-P energy: -15.279 tors. eta vs tors. theta energy: -12.021 Dist. restrs. and SS energy: 7.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -282.265800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.265800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.929450 (E_RNA) where: Base-Base interactions energy: -189.001 where: short stacking energy: -70.786 Base-Backbone interact. energy: -0.338 local terms energy: -99.590404 where: bonds (distance) C4'-P energy: -23.123 bonds (distance) P-C4' energy: -22.961 flat angles C4'-P-C4' energy: -27.095 flat angles P-C4'-P energy: -13.727 tors. eta vs tors. theta energy: -12.684 Dist. restrs. and SS energy: 6.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -262.199042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.199042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.056334 (E_RNA) where: Base-Base interactions energy: -181.863 where: short stacking energy: -72.688 Base-Backbone interact. energy: -0.462 local terms energy: -90.731344 where: bonds (distance) C4'-P energy: -26.870 bonds (distance) P-C4' energy: -20.128 flat angles C4'-P-C4' energy: -18.526 flat angles P-C4'-P energy: -12.679 tors. eta vs tors. theta energy: -12.528 Dist. restrs. and SS energy: 10.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -410.455134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.455134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.475520 (E_RNA) where: Base-Base interactions energy: -279.749 where: short stacking energy: -135.768 Base-Backbone interact. energy: -0.051 local terms energy: -130.675807 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -20.610 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -35.225 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -395.589135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.589135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.713994 (E_RNA) where: Base-Base interactions energy: -271.236 where: short stacking energy: -124.782 Base-Backbone interact. energy: 0.137 local terms energy: -124.615154 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -24.770 flat angles C4'-P-C4' energy: -21.528 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -31.573 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -372.297729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.297729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.352906 (E_RNA) where: Base-Base interactions energy: -248.418 where: short stacking energy: -111.189 Base-Backbone interact. energy: -0.666 local terms energy: -123.268755 where: bonds (distance) C4'-P energy: -26.944 bonds (distance) P-C4' energy: -26.727 flat angles C4'-P-C4' energy: -27.096 flat angles P-C4'-P energy: -12.771 tors. eta vs tors. theta energy: -29.731 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -343.838687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.838687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.002849 (E_RNA) where: Base-Base interactions energy: -237.388 where: short stacking energy: -100.749 Base-Backbone interact. energy: -0.456 local terms energy: -106.158307 where: bonds (distance) C4'-P energy: -18.748 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -26.991 flat angles P-C4'-P energy: -16.789 tors. eta vs tors. theta energy: -18.360 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -354.070353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.070353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.166771 (E_RNA) where: Base-Base interactions energy: -239.563 where: short stacking energy: -99.131 Base-Backbone interact. energy: -1.376 local terms energy: -113.228598 where: bonds (distance) C4'-P energy: -20.212 bonds (distance) P-C4' energy: -20.801 flat angles C4'-P-C4' energy: -27.927 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -24.337 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -338.198761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.198761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.147044 (E_RNA) where: Base-Base interactions energy: -223.082 where: short stacking energy: -98.497 Base-Backbone interact. energy: -0.322 local terms energy: -120.743020 where: bonds (distance) C4'-P energy: -25.632 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -27.634 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -20.444 Dist. restrs. and SS energy: 5.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -326.114906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.114906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.372309 (E_RNA) where: Base-Base interactions energy: -225.712 where: short stacking energy: -87.134 Base-Backbone interact. energy: -1.158 local terms energy: -99.501820 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -21.590 flat angles P-C4'-P energy: -16.076 tors. eta vs tors. theta energy: -19.261 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -267.001215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.001215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.020848 (E_RNA) where: Base-Base interactions energy: -178.227 where: short stacking energy: -76.036 Base-Backbone interact. energy: 2.650 local terms energy: -97.444055 where: bonds (distance) C4'-P energy: -23.508 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -24.436 flat angles P-C4'-P energy: -14.856 tors. eta vs tors. theta energy: -11.194 Dist. restrs. and SS energy: 6.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -257.689167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.689167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.830565 (E_RNA) where: Base-Base interactions energy: -173.186 where: short stacking energy: -67.720 Base-Backbone interact. energy: 0.023 local terms energy: -89.668152 where: bonds (distance) C4'-P energy: -20.013 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -21.561 flat angles P-C4'-P energy: -12.907 tors. eta vs tors. theta energy: -9.086 Dist. restrs. and SS energy: 5.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -289.008806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.008806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.998360 (E_RNA) where: Base-Base interactions energy: -196.398 where: short stacking energy: -75.806 Base-Backbone interact. energy: -0.696 local terms energy: -101.196567 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -24.004 flat angles C4'-P-C4' energy: -18.494 flat angles P-C4'-P energy: -15.997 tors. eta vs tors. theta energy: -20.297 Dist. restrs. and SS energy: 6.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.292 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -389.577872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.577872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.648756 (E_RNA) where: Base-Base interactions energy: -262.430 where: short stacking energy: -115.127 Base-Backbone interact. energy: -0.597 local terms energy: -126.622050 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -25.318 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: -30.605 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -379.519263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.519263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.591040 (E_RNA) where: Base-Base interactions energy: -257.414 where: short stacking energy: -118.366 Base-Backbone interact. energy: -0.386 local terms energy: -121.791708 where: bonds (distance) C4'-P energy: -25.673 bonds (distance) P-C4' energy: -20.092 flat angles C4'-P-C4' energy: -23.421 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -33.804 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -374.353039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.353039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.427577 (E_RNA) where: Base-Base interactions energy: -249.965 where: short stacking energy: -112.723 Base-Backbone interact. energy: -0.753 local terms energy: -123.709600 where: bonds (distance) C4'-P energy: -25.011 bonds (distance) P-C4' energy: -27.626 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -11.163 tors. eta vs tors. theta energy: -29.375 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -358.046449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.046449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.184212 (E_RNA) where: Base-Base interactions energy: -243.123 where: short stacking energy: -105.995 Base-Backbone interact. energy: -0.968 local terms energy: -114.093074 where: bonds (distance) C4'-P energy: -26.402 bonds (distance) P-C4' energy: -21.601 flat angles C4'-P-C4' energy: -25.538 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -21.202 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -338.419878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.419878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.682997 (E_RNA) where: Base-Base interactions energy: -226.789 where: short stacking energy: -89.131 Base-Backbone interact. energy: -0.553 local terms energy: -111.341474 where: bonds (distance) C4'-P energy: -30.405 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -23.093 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -16.011 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -310.384124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.384124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.308326 (E_RNA) where: Base-Base interactions energy: -217.030 where: short stacking energy: -96.617 Base-Backbone interact. energy: -0.180 local terms energy: -98.098015 where: bonds (distance) C4'-P energy: -10.568 bonds (distance) P-C4' energy: -24.013 flat angles C4'-P-C4' energy: -22.340 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: -21.756 Dist. restrs. and SS energy: 4.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -327.147694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.147694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.148400 (E_RNA) where: Base-Base interactions energy: -224.637 where: short stacking energy: -93.871 Base-Backbone interact. energy: -0.007 local terms energy: -102.504182 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -11.826 flat angles P-C4'-P energy: -18.585 tors. eta vs tors. theta energy: -23.346 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -270.118022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.118022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.024645 (E_RNA) where: Base-Base interactions energy: -178.226 where: short stacking energy: -66.472 Base-Backbone interact. energy: -0.131 local terms energy: -99.667910 where: bonds (distance) C4'-P energy: -22.689 bonds (distance) P-C4' energy: -22.528 flat angles C4'-P-C4' energy: -23.672 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -11.280 Dist. restrs. and SS energy: 7.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -295.850504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.850504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.779242 (E_RNA) where: Base-Base interactions energy: -219.880 where: short stacking energy: -96.822 Base-Backbone interact. energy: 0.643 local terms energy: -84.541855 where: bonds (distance) C4'-P energy: -13.919 bonds (distance) P-C4' energy: -17.968 flat angles C4'-P-C4' energy: -21.351 flat angles P-C4'-P energy: -12.325 tors. eta vs tors. theta energy: -18.979 Dist. restrs. and SS energy: 7.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -265.183312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.183312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.596463 (E_RNA) where: Base-Base interactions energy: -181.259 where: short stacking energy: -67.961 Base-Backbone interact. energy: -0.584 local terms energy: -86.752652 where: bonds (distance) C4'-P energy: -20.870 bonds (distance) P-C4' energy: -22.422 flat angles C4'-P-C4' energy: -23.037 flat angles P-C4'-P energy: -9.146 tors. eta vs tors. theta energy: -11.277 Dist. restrs. and SS energy: 3.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -390.939721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.939721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.006080 (E_RNA) where: Base-Base interactions energy: -260.186 where: short stacking energy: -112.734 Base-Backbone interact. energy: 0.593 local terms energy: -131.412915 where: bonds (distance) C4'-P energy: -27.370 bonds (distance) P-C4' energy: -22.820 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -29.805 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -391.850050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.850050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.937931 (E_RNA) where: Base-Base interactions energy: -266.906 where: short stacking energy: -121.679 Base-Backbone interact. energy: 0.761 local terms energy: -125.792321 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -22.138 flat angles C4'-P-C4' energy: -27.688 flat angles P-C4'-P energy: -19.049 tors. eta vs tors. theta energy: -33.064 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -348.168399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.168399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.328308 (E_RNA) where: Base-Base interactions energy: -231.734 where: short stacking energy: -100.865 Base-Backbone interact. energy: -0.387 local terms energy: -116.206885 where: bonds (distance) C4'-P energy: -21.480 bonds (distance) P-C4' energy: -23.052 flat angles C4'-P-C4' energy: -28.281 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -25.201 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -365.596441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.596441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.649415 (E_RNA) where: Base-Base interactions energy: -243.995 where: short stacking energy: -103.409 Base-Backbone interact. energy: 0.239 local terms energy: -121.893453 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -25.681 flat angles P-C4'-P energy: -15.382 tors. eta vs tors. theta energy: -27.169 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -347.279630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.279630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.321123 (E_RNA) where: Base-Base interactions energy: -232.862 where: short stacking energy: -94.776 Base-Backbone interact. energy: -0.132 local terms energy: -114.327673 where: bonds (distance) C4'-P energy: -23.189 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -25.377 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -17.443 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -331.227779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.227779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.366122 (E_RNA) where: Base-Base interactions energy: -228.133 where: short stacking energy: -88.807 Base-Backbone interact. energy: -1.266 local terms energy: -101.966534 where: bonds (distance) C4'-P energy: -27.983 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -19.938 flat angles P-C4'-P energy: -15.038 tors. eta vs tors. theta energy: -15.988 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -292.031001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.031001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.329776 (E_RNA) where: Base-Base interactions energy: -201.050 where: short stacking energy: -87.927 Base-Backbone interact. energy: -0.180 local terms energy: -99.501323 where: bonds (distance) C4'-P energy: -22.010 bonds (distance) P-C4' energy: -25.752 flat angles C4'-P-C4' energy: -14.500 flat angles P-C4'-P energy: -18.076 tors. eta vs tors. theta energy: -19.163 Dist. restrs. and SS energy: 8.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -275.971083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.971083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.615600 (E_RNA) where: Base-Base interactions energy: -203.692 where: short stacking energy: -78.689 Base-Backbone interact. energy: -0.465 local terms energy: -79.458453 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -18.923 flat angles C4'-P-C4' energy: -20.803 flat angles P-C4'-P energy: -9.823 tors. eta vs tors. theta energy: -9.501 Dist. restrs. and SS energy: 7.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -255.672750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.672750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.163839 (E_RNA) where: Base-Base interactions energy: -194.087 where: short stacking energy: -84.324 Base-Backbone interact. energy: 0.321 local terms energy: -68.398314 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -10.007 flat angles C4'-P-C4' energy: -20.045 flat angles P-C4'-P energy: -12.003 tors. eta vs tors. theta energy: -6.994 Dist. restrs. and SS energy: 6.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -256.711201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.711201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.419472 (E_RNA) where: Base-Base interactions energy: -172.750 where: short stacking energy: -72.035 Base-Backbone interact. energy: -1.060 local terms energy: -93.609925 where: bonds (distance) C4'-P energy: -17.017 bonds (distance) P-C4' energy: -28.893 flat angles C4'-P-C4' energy: -20.867 flat angles P-C4'-P energy: -13.002 tors. eta vs tors. theta energy: -13.831 Dist. restrs. and SS energy: 10.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -411.921785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.921785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.007546 (E_RNA) where: Base-Base interactions energy: -270.069 where: short stacking energy: -128.320 Base-Backbone interact. energy: -0.344 local terms energy: -141.594693 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -28.935 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -19.041 tors. eta vs tors. theta energy: -33.200 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -395.751019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.751019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.892547 (E_RNA) where: Base-Base interactions energy: -265.568 where: short stacking energy: -122.258 Base-Backbone interact. energy: -1.271 local terms energy: -129.053413 where: bonds (distance) C4'-P energy: -25.728 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -26.825 flat angles P-C4'-P energy: -13.398 tors. eta vs tors. theta energy: -35.143 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -363.155170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.155170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.261095 (E_RNA) where: Base-Base interactions energy: -245.360 where: short stacking energy: -106.817 Base-Backbone interact. energy: 0.565 local terms energy: -118.466558 where: bonds (distance) C4'-P energy: -30.247 bonds (distance) P-C4' energy: -24.645 flat angles C4'-P-C4' energy: -20.076 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -23.373 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -341.403923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.403923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.437643 (E_RNA) where: Base-Base interactions energy: -235.033 where: short stacking energy: -102.455 Base-Backbone interact. energy: -0.264 local terms energy: -106.140036 where: bonds (distance) C4'-P energy: -19.361 bonds (distance) P-C4' energy: -24.123 flat angles C4'-P-C4' energy: -22.900 flat angles P-C4'-P energy: -15.755 tors. eta vs tors. theta energy: -24.000 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -343.351910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.351910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.450995 (E_RNA) where: Base-Base interactions energy: -231.226 where: short stacking energy: -89.815 Base-Backbone interact. energy: -0.256 local terms energy: -111.969064 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -22.437 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -19.536 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -343.113705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.113705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.194250 (E_RNA) where: Base-Base interactions energy: -234.028 where: short stacking energy: -102.816 Base-Backbone interact. energy: 1.366 local terms energy: -110.532124 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -23.590 flat angles P-C4'-P energy: -12.637 tors. eta vs tors. theta energy: -22.833 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -290.699871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.699871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.490283 (E_RNA) where: Base-Base interactions energy: -200.096 where: short stacking energy: -86.439 Base-Backbone interact. energy: -0.466 local terms energy: -97.928163 where: bonds (distance) C4'-P energy: -21.044 bonds (distance) P-C4' energy: -19.841 flat angles C4'-P-C4' energy: -25.228 flat angles P-C4'-P energy: -11.361 tors. eta vs tors. theta energy: -20.454 Dist. restrs. and SS energy: 7.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -264.199801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.199801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.544458 (E_RNA) where: Base-Base interactions energy: -182.118 where: short stacking energy: -80.853 Base-Backbone interact. energy: 0.715 local terms energy: -90.141281 where: bonds (distance) C4'-P energy: -24.833 bonds (distance) P-C4' energy: -18.531 flat angles C4'-P-C4' energy: -20.899 flat angles P-C4'-P energy: -8.327 tors. eta vs tors. theta energy: -17.551 Dist. restrs. and SS energy: 7.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -272.072242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.072242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.424357 (E_RNA) where: Base-Base interactions energy: -187.241 where: short stacking energy: -73.625 Base-Backbone interact. energy: -0.934 local terms energy: -90.249626 where: bonds (distance) C4'-P energy: -19.464 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -16.061 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -12.063 Dist. restrs. and SS energy: 6.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -257.379084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.379084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.373672 (E_RNA) where: Base-Base interactions energy: -166.789 where: short stacking energy: -73.439 Base-Backbone interact. energy: -1.410 local terms energy: -96.174085 where: bonds (distance) C4'-P energy: -19.443 bonds (distance) P-C4' energy: -29.659 flat angles C4'-P-C4' energy: -22.394 flat angles P-C4'-P energy: -10.202 tors. eta vs tors. theta energy: -14.476 Dist. restrs. and SS energy: 6.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -403.058336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.058336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.239645 (E_RNA) where: Base-Base interactions energy: -274.984 where: short stacking energy: -130.840 Base-Backbone interact. energy: -0.328 local terms energy: -127.927822 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -21.652 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -35.431 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -390.270714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.270714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.386672 (E_RNA) where: Base-Base interactions energy: -262.881 where: short stacking energy: -120.674 Base-Backbone interact. energy: -0.904 local terms energy: -126.601770 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -23.485 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -31.066 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -375.236159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.236159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.304653 (E_RNA) where: Base-Base interactions energy: -249.115 where: short stacking energy: -110.472 Base-Backbone interact. energy: 2.305 local terms energy: -128.494200 where: bonds (distance) C4'-P energy: -25.772 bonds (distance) P-C4' energy: -28.954 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -19.016 tors. eta vs tors. theta energy: -26.517 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -354.369276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.369276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.403672 (E_RNA) where: Base-Base interactions energy: -236.351 where: short stacking energy: -100.675 Base-Backbone interact. energy: -1.055 local terms energy: -116.998199 where: bonds (distance) C4'-P energy: -24.510 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -25.389 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -18.113 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -337.736607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.736607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.814225 (E_RNA) where: Base-Base interactions energy: -235.641 where: short stacking energy: -104.952 Base-Backbone interact. energy: -0.148 local terms energy: -102.025489 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -22.765 flat angles C4'-P-C4' energy: -22.611 flat angles P-C4'-P energy: -10.592 tors. eta vs tors. theta energy: -24.161 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -296.257440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.257440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.935104 (E_RNA) where: Base-Base interactions energy: -203.317 where: short stacking energy: -88.706 Base-Backbone interact. energy: 0.721 local terms energy: -102.339074 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -25.084 flat angles P-C4'-P energy: -15.047 tors. eta vs tors. theta energy: -17.952 Dist. restrs. and SS energy: 8.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -316.839898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.839898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.142266 (E_RNA) where: Base-Base interactions energy: -216.094 where: short stacking energy: -86.665 Base-Backbone interact. energy: -0.707 local terms energy: -100.341099 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -19.426 flat angles C4'-P-C4' energy: -20.180 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -19.054 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -289.877943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.877943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.497707 (E_RNA) where: Base-Base interactions energy: -203.104 where: short stacking energy: -85.667 Base-Backbone interact. energy: -0.738 local terms energy: -92.655375 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -17.354 flat angles C4'-P-C4' energy: -22.650 flat angles P-C4'-P energy: -10.103 tors. eta vs tors. theta energy: -19.857 Dist. restrs. and SS energy: 6.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -273.082894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.082894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.139982 (E_RNA) where: Base-Base interactions energy: -184.482 where: short stacking energy: -81.407 Base-Backbone interact. energy: -0.851 local terms energy: -94.806590 where: bonds (distance) C4'-P energy: -19.999 bonds (distance) P-C4' energy: -17.941 flat angles C4'-P-C4' energy: -22.292 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -14.773 Dist. restrs. and SS energy: 7.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -256.350411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.350411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.658231 (E_RNA) where: Base-Base interactions energy: -181.817 where: short stacking energy: -76.651 Base-Backbone interact. energy: -0.500 local terms energy: -81.341368 where: bonds (distance) C4'-P energy: -21.319 bonds (distance) P-C4' energy: -21.711 flat angles C4'-P-C4' energy: -19.584 flat angles P-C4'-P energy: -9.065 tors. eta vs tors. theta energy: -9.662 Dist. restrs. and SS energy: 7.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -391.910281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.910281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.019306 (E_RNA) where: Base-Base interactions energy: -270.529 where: short stacking energy: -124.227 Base-Backbone interact. energy: -0.093 local terms energy: -121.397407 where: bonds (distance) C4'-P energy: -26.307 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -28.736 flat angles P-C4'-P energy: -11.288 tors. eta vs tors. theta energy: -29.999 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -387.223298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.223298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.494917 (E_RNA) where: Base-Base interactions energy: -259.749 where: short stacking energy: -116.649 Base-Backbone interact. energy: -0.953 local terms energy: -126.792871 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -28.239 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -30.318 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -346.495053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.495053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.666796 (E_RNA) where: Base-Base interactions energy: -235.164 where: short stacking energy: -97.393 Base-Backbone interact. energy: -1.186 local terms energy: -110.316269 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -15.390 tors. eta vs tors. theta energy: -17.893 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -351.638115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.638115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.010628 (E_RNA) where: Base-Base interactions energy: -240.861 where: short stacking energy: -101.584 Base-Backbone interact. energy: -0.909 local terms energy: -110.241197 where: bonds (distance) C4'-P energy: -18.760 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -25.890 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -25.251 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -350.507462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.507462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.701319 (E_RNA) where: Base-Base interactions energy: -229.589 where: short stacking energy: -99.123 Base-Backbone interact. energy: -0.621 local terms energy: -120.490867 where: bonds (distance) C4'-P energy: -23.252 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -24.138 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -23.419 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -289.203759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.203759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.091443 (E_RNA) where: Base-Base interactions energy: -195.427 where: short stacking energy: -76.886 Base-Backbone interact. energy: -1.143 local terms energy: -99.611588 where: bonds (distance) C4'-P energy: -16.229 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -26.049 flat angles P-C4'-P energy: -17.304 tors. eta vs tors. theta energy: -15.457 Dist. restrs. and SS energy: 6.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -325.472986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.472986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.802213 (E_RNA) where: Base-Base interactions energy: -225.686 where: short stacking energy: -97.856 Base-Backbone interact. energy: -0.738 local terms energy: -99.377487 where: bonds (distance) C4'-P energy: -19.909 bonds (distance) P-C4' energy: -23.764 flat angles C4'-P-C4' energy: -21.669 flat angles P-C4'-P energy: -15.998 tors. eta vs tors. theta energy: -18.038 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -275.786587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.786587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.030616 (E_RNA) where: Base-Base interactions energy: -189.966 where: short stacking energy: -78.649 Base-Backbone interact. energy: -0.986 local terms energy: -92.078130 where: bonds (distance) C4'-P energy: -16.394 bonds (distance) P-C4' energy: -24.133 flat angles C4'-P-C4' energy: -21.231 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -14.406 Dist. restrs. and SS energy: 7.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -261.256950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.256950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.665422 (E_RNA) where: Base-Base interactions energy: -182.339 where: short stacking energy: -77.063 Base-Backbone interact. energy: -0.383 local terms energy: -84.944108 where: bonds (distance) C4'-P energy: -15.321 bonds (distance) P-C4' energy: -26.938 flat angles C4'-P-C4' energy: -12.959 flat angles P-C4'-P energy: -15.430 tors. eta vs tors. theta energy: -14.297 Dist. restrs. and SS energy: 6.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -251.847303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.847303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.998744 (E_RNA) where: Base-Base interactions energy: -173.681 where: short stacking energy: -76.937 Base-Backbone interact. energy: -0.214 local terms energy: -86.103377 where: bonds (distance) C4'-P energy: -15.050 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -24.851 flat angles P-C4'-P energy: -13.106 tors. eta vs tors. theta energy: -11.813 Dist. restrs. and SS energy: 8.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -383.786231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.786231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.843688 (E_RNA) where: Base-Base interactions energy: -260.156 where: short stacking energy: -119.983 Base-Backbone interact. energy: 0.283 local terms energy: -123.970895 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -27.938 flat angles C4'-P-C4' energy: -25.411 flat angles P-C4'-P energy: -14.660 tors. eta vs tors. theta energy: -31.254 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -387.012663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.012663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.136330 (E_RNA) where: Base-Base interactions energy: -261.645 where: short stacking energy: -119.686 Base-Backbone interact. energy: 0.325 local terms energy: -125.816026 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -28.975 flat angles C4'-P-C4' energy: -26.580 flat angles P-C4'-P energy: -13.582 tors. eta vs tors. theta energy: -28.859 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -358.765697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.765697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.778651 (E_RNA) where: Base-Base interactions energy: -245.362 where: short stacking energy: -103.279 Base-Backbone interact. energy: 1.269 local terms energy: -114.684820 where: bonds (distance) C4'-P energy: -17.051 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -27.804 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -23.754 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -334.318099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.318099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.063000 (E_RNA) where: Base-Base interactions energy: -233.671 where: short stacking energy: -106.165 Base-Backbone interact. energy: -0.271 local terms energy: -101.121306 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -20.151 flat angles C4'-P-C4' energy: -26.866 flat angles P-C4'-P energy: -10.371 tors. eta vs tors. theta energy: -20.289 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -336.819969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.819969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.906851 (E_RNA) where: Base-Base interactions energy: -230.872 where: short stacking energy: -98.332 Base-Backbone interact. energy: -0.445 local terms energy: -105.589592 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -24.816 flat angles C4'-P-C4' energy: -22.451 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -18.583 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -320.204274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.204274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.912872 (E_RNA) where: Base-Base interactions energy: -215.245 where: short stacking energy: -87.381 Base-Backbone interact. energy: -0.484 local terms energy: -105.183526 where: bonds (distance) C4'-P energy: -21.326 bonds (distance) P-C4' energy: -27.174 flat angles C4'-P-C4' energy: -24.519 flat angles P-C4'-P energy: -15.950 tors. eta vs tors. theta energy: -16.214 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -294.885742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.885742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.991467 (E_RNA) where: Base-Base interactions energy: -195.198 where: short stacking energy: -73.750 Base-Backbone interact. energy: -0.358 local terms energy: -105.635794 where: bonds (distance) C4'-P energy: -18.306 bonds (distance) P-C4' energy: -22.484 flat angles C4'-P-C4' energy: -26.391 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -18.255 Dist. restrs. and SS energy: 6.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -265.623767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.623767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.880763 (E_RNA) where: Base-Base interactions energy: -190.194 where: short stacking energy: -72.298 Base-Backbone interact. energy: -0.695 local terms energy: -81.992063 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -12.098 flat angles P-C4'-P energy: -16.041 tors. eta vs tors. theta energy: -9.930 Dist. restrs. and SS energy: 7.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -256.264923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.264923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.740986 (E_RNA) where: Base-Base interactions energy: -187.819 where: short stacking energy: -74.071 Base-Backbone interact. energy: -0.494 local terms energy: -77.496608 where: bonds (distance) C4'-P energy: -21.156 bonds (distance) P-C4' energy: -13.594 flat angles C4'-P-C4' energy: -20.288 flat angles P-C4'-P energy: -12.041 tors. eta vs tors. theta energy: -10.418 Dist. restrs. and SS energy: 8.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.069 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -259.418085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.418085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.309742 (E_RNA) where: Base-Base interactions energy: -180.699 where: short stacking energy: -74.142 Base-Backbone interact. energy: -0.327 local terms energy: -84.284169 where: bonds (distance) C4'-P energy: -17.824 bonds (distance) P-C4' energy: -26.224 flat angles C4'-P-C4' energy: -12.459 flat angles P-C4'-P energy: -16.897 tors. eta vs tors. theta energy: -10.880 Dist. restrs. and SS energy: 5.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -390.626364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.626364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.799634 (E_RNA) where: Base-Base interactions energy: -261.581 where: short stacking energy: -121.537 Base-Backbone interact. energy: 0.252 local terms energy: -129.470739 where: bonds (distance) C4'-P energy: -27.022 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: -28.264 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -391.789936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.789936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.907857 (E_RNA) where: Base-Base interactions energy: -274.069 where: short stacking energy: -121.474 Base-Backbone interact. energy: -0.387 local terms energy: -117.451919 where: bonds (distance) C4'-P energy: -22.278 bonds (distance) P-C4' energy: -18.655 flat angles C4'-P-C4' energy: -26.214 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -29.605 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -363.741090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.741090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.005679 (E_RNA) where: Base-Base interactions energy: -242.053 where: short stacking energy: -104.704 Base-Backbone interact. energy: -0.686 local terms energy: -121.267500 where: bonds (distance) C4'-P energy: -19.909 bonds (distance) P-C4' energy: -28.998 flat angles C4'-P-C4' energy: -28.041 flat angles P-C4'-P energy: -16.431 tors. eta vs tors. theta energy: -27.889 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -326.232049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.232049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.269433 (E_RNA) where: Base-Base interactions energy: -221.822 where: short stacking energy: -89.116 Base-Backbone interact. energy: -1.228 local terms energy: -103.218982 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -22.778 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -12.128 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -345.088184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.088184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.211264 (E_RNA) where: Base-Base interactions energy: -243.076 where: short stacking energy: -99.876 Base-Backbone interact. energy: -0.109 local terms energy: -102.026424 where: bonds (distance) C4'-P energy: -15.316 bonds (distance) P-C4' energy: -15.592 flat angles C4'-P-C4' energy: -28.034 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -25.069 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -309.158083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.158083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.403240 (E_RNA) where: Base-Base interactions energy: -213.757 where: short stacking energy: -82.242 Base-Backbone interact. energy: -0.615 local terms energy: -95.031810 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -19.122 flat angles P-C4'-P energy: -14.267 tors. eta vs tors. theta energy: -14.495 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -280.208793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.208793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.197298 (E_RNA) where: Base-Base interactions energy: -201.213 where: short stacking energy: -87.340 Base-Backbone interact. energy: -0.326 local terms energy: -86.657675 where: bonds (distance) C4'-P energy: -15.936 bonds (distance) P-C4' energy: -18.911 flat angles C4'-P-C4' energy: -17.587 flat angles P-C4'-P energy: -16.602 tors. eta vs tors. theta energy: -17.621 Dist. restrs. and SS energy: 7.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -265.024652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.024652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.211197 (E_RNA) where: Base-Base interactions energy: -184.389 where: short stacking energy: -78.616 Base-Backbone interact. energy: -0.881 local terms energy: -84.941451 where: bonds (distance) C4'-P energy: -16.680 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -20.223 flat angles P-C4'-P energy: -14.217 tors. eta vs tors. theta energy: -9.505 Dist. restrs. and SS energy: 5.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -260.055598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.055598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.206186 (E_RNA) where: Base-Base interactions energy: -184.209 where: short stacking energy: -77.074 Base-Backbone interact. energy: -0.162 local terms energy: -83.834301 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -20.338 flat angles C4'-P-C4' energy: -21.530 flat angles P-C4'-P energy: -9.429 tors. eta vs tors. theta energy: -12.016 Dist. restrs. and SS energy: 8.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -285.731521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.731521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.632160 (E_RNA) where: Base-Base interactions energy: -204.112 where: short stacking energy: -88.912 Base-Backbone interact. energy: 1.327 local terms energy: -90.334900 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -19.112 flat angles C4'-P-C4' energy: -22.074 flat angles P-C4'-P energy: -12.675 tors. eta vs tors. theta energy: -16.474 Dist. restrs. and SS energy: 6.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -374.643410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.643410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.827187 (E_RNA) where: Base-Base interactions energy: -251.496 where: short stacking energy: -114.976 Base-Backbone interact. energy: -0.600 local terms energy: -122.731441 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -26.418 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -384.298643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.298643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.361820 (E_RNA) where: Base-Base interactions energy: -258.267 where: short stacking energy: -115.876 Base-Backbone interact. energy: -0.346 local terms energy: -125.748778 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -22.525 flat angles C4'-P-C4' energy: -26.814 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -29.415 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -348.119115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.119115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.385864 (E_RNA) where: Base-Base interactions energy: -226.090 where: short stacking energy: -95.280 Base-Backbone interact. energy: -0.952 local terms energy: -121.343176 where: bonds (distance) C4'-P energy: -26.796 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -17.695 tors. eta vs tors. theta energy: -19.885 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -366.949888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.949888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.999195 (E_RNA) where: Base-Base interactions energy: -246.764 where: short stacking energy: -102.511 Base-Backbone interact. energy: 1.130 local terms energy: -121.364609 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -26.888 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -25.023 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -336.220165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.220165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.380290 (E_RNA) where: Base-Base interactions energy: -241.892 where: short stacking energy: -101.000 Base-Backbone interact. energy: -0.577 local terms energy: -93.911701 where: bonds (distance) C4'-P energy: -14.384 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -21.193 flat angles P-C4'-P energy: -17.930 tors. eta vs tors. theta energy: -15.386 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -319.364263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.364263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.524687 (E_RNA) where: Base-Base interactions energy: -225.750 where: short stacking energy: -88.010 Base-Backbone interact. energy: -0.817 local terms energy: -92.957969 where: bonds (distance) C4'-P energy: -10.885 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -24.842 flat angles P-C4'-P energy: -17.948 tors. eta vs tors. theta energy: -18.850 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -284.753261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.753261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.101957 (E_RNA) where: Base-Base interactions energy: -190.366 where: short stacking energy: -82.578 Base-Backbone interact. energy: -0.582 local terms energy: -101.469960 where: bonds (distance) C4'-P energy: -20.909 bonds (distance) P-C4' energy: -24.027 flat angles C4'-P-C4' energy: -22.173 flat angles P-C4'-P energy: -18.364 tors. eta vs tors. theta energy: -15.997 Dist. restrs. and SS energy: 7.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -262.597658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.597658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.071206 (E_RNA) where: Base-Base interactions energy: -173.433 where: short stacking energy: -68.641 Base-Backbone interact. energy: -0.371 local terms energy: -97.267049 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -26.003 flat angles C4'-P-C4' energy: -22.966 flat angles P-C4'-P energy: -16.460 tors. eta vs tors. theta energy: -7.536 Dist. restrs. and SS energy: 8.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -251.389930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.389930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.318746 (E_RNA) where: Base-Base interactions energy: -196.602 where: short stacking energy: -85.987 Base-Backbone interact. energy: -0.270 local terms energy: -64.446744 where: bonds (distance) C4'-P energy: -12.896 bonds (distance) P-C4' energy: -17.672 flat angles C4'-P-C4' energy: -12.112 flat angles P-C4'-P energy: -9.620 tors. eta vs tors. theta energy: -12.147 Dist. restrs. and SS energy: 9.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -270.464933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.464933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.303130 (E_RNA) where: Base-Base interactions energy: -196.346 where: short stacking energy: -94.368 Base-Backbone interact. energy: -0.413 local terms energy: -79.543849 where: bonds (distance) C4'-P energy: -14.826 bonds (distance) P-C4' energy: -17.567 flat angles C4'-P-C4' energy: -15.962 flat angles P-C4'-P energy: -11.006 tors. eta vs tors. theta energy: -20.182 Dist. restrs. and SS energy: 5.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -381.187918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.187918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.439796 (E_RNA) where: Base-Base interactions energy: -248.621 where: short stacking energy: -111.572 Base-Backbone interact. energy: -0.429 local terms energy: -132.389592 where: bonds (distance) C4'-P energy: -25.814 bonds (distance) P-C4' energy: -30.856 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -17.853 tors. eta vs tors. theta energy: -26.914 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -379.749481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.749481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.797145 (E_RNA) where: Base-Base interactions energy: -257.485 where: short stacking energy: -120.128 Base-Backbone interact. energy: -0.196 local terms energy: -122.116791 where: bonds (distance) C4'-P energy: -21.501 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -24.085 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -29.556 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -377.319921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.319921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.425865 (E_RNA) where: Base-Base interactions energy: -260.645 where: short stacking energy: -119.311 Base-Backbone interact. energy: -0.143 local terms energy: -116.637787 where: bonds (distance) C4'-P energy: -19.848 bonds (distance) P-C4' energy: -23.344 flat angles C4'-P-C4' energy: -28.037 flat angles P-C4'-P energy: -16.672 tors. eta vs tors. theta energy: -28.738 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -365.222815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.222815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.490078 (E_RNA) where: Base-Base interactions energy: -243.843 where: short stacking energy: -110.747 Base-Backbone interact. energy: -0.376 local terms energy: -121.270789 where: bonds (distance) C4'-P energy: -22.291 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -24.089 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -27.802 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -339.670567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.670567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.010604 (E_RNA) where: Base-Base interactions energy: -229.347 where: short stacking energy: -103.631 Base-Backbone interact. energy: 0.252 local terms energy: -110.915161 where: bonds (distance) C4'-P energy: -23.931 bonds (distance) P-C4' energy: -22.516 flat angles C4'-P-C4' energy: -23.012 flat angles P-C4'-P energy: -18.648 tors. eta vs tors. theta energy: -22.808 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -332.597740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.597740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.711038 (E_RNA) where: Base-Base interactions energy: -233.307 where: short stacking energy: -92.755 Base-Backbone interact. energy: -0.611 local terms energy: -98.792901 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -24.327 flat angles C4'-P-C4' energy: -17.472 flat angles P-C4'-P energy: -14.053 tors. eta vs tors. theta energy: -20.320 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -273.905987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.905987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.963872 (E_RNA) where: Base-Base interactions energy: -183.434 where: short stacking energy: -91.115 Base-Backbone interact. energy: -0.999 local terms energy: -95.531380 where: bonds (distance) C4'-P energy: -17.539 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -24.827 flat angles P-C4'-P energy: -9.116 tors. eta vs tors. theta energy: -15.502 Dist. restrs. and SS energy: 6.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -267.935709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.935709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.139422 (E_RNA) where: Base-Base interactions energy: -186.343 where: short stacking energy: -80.949 Base-Backbone interact. energy: 0.033 local terms energy: -87.865106 where: bonds (distance) C4'-P energy: -21.715 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -17.350 flat angles P-C4'-P energy: -8.312 tors. eta vs tors. theta energy: -14.861 Dist. restrs. and SS energy: 6.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -254.567739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.567739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.720773 (E_RNA) where: Base-Base interactions energy: -171.904 where: short stacking energy: -62.543 Base-Backbone interact. energy: -0.542 local terms energy: -91.275315 where: bonds (distance) C4'-P energy: -16.060 bonds (distance) P-C4' energy: -27.693 flat angles C4'-P-C4' energy: -21.375 flat angles P-C4'-P energy: -15.362 tors. eta vs tors. theta energy: -10.785 Dist. restrs. and SS energy: 9.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -293.211344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.211344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.415421 (E_RNA) where: Base-Base interactions energy: -202.396 where: short stacking energy: -83.777 Base-Backbone interact. energy: -0.340 local terms energy: -96.678924 where: bonds (distance) C4'-P energy: -10.119 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -22.246 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -19.943 Dist. restrs. and SS energy: 6.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -383.281805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.281805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.667424 (E_RNA) where: Base-Base interactions energy: -251.708 where: short stacking energy: -115.957 Base-Backbone interact. energy: -0.363 local terms energy: -131.596200 where: bonds (distance) C4'-P energy: -26.304 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -28.087 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -399.617805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.617805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.659203 (E_RNA) where: Base-Base interactions energy: -270.123 where: short stacking energy: -127.920 Base-Backbone interact. energy: -0.524 local terms energy: -129.012413 where: bonds (distance) C4'-P energy: -25.425 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -24.535 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -28.477 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -372.267956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.267956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.411081 (E_RNA) where: Base-Base interactions energy: -250.004 where: short stacking energy: -118.618 Base-Backbone interact. energy: -0.243 local terms energy: -122.164026 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -24.223 flat angles C4'-P-C4' energy: -22.491 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -30.103 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -371.175774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.175774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.489706 (E_RNA) where: Base-Base interactions energy: -250.828 where: short stacking energy: -115.087 Base-Backbone interact. energy: 0.185 local terms energy: -120.846902 where: bonds (distance) C4'-P energy: -18.973 bonds (distance) P-C4' energy: -29.613 flat angles C4'-P-C4' energy: -24.448 flat angles P-C4'-P energy: -17.409 tors. eta vs tors. theta energy: -30.404 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -360.003001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.003001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.421845 (E_RNA) where: Base-Base interactions energy: -241.852 where: short stacking energy: -108.723 Base-Backbone interact. energy: -0.600 local terms energy: -117.969681 where: bonds (distance) C4'-P energy: -27.764 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -23.435 flat angles P-C4'-P energy: -15.044 tors. eta vs tors. theta energy: -24.734 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -329.663893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.663893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.754364 (E_RNA) where: Base-Base interactions energy: -225.875 where: short stacking energy: -90.369 Base-Backbone interact. energy: -0.015 local terms energy: -103.864399 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -25.404 flat angles C4'-P-C4' energy: -23.587 flat angles P-C4'-P energy: -15.633 tors. eta vs tors. theta energy: -16.508 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -254.956530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.956530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.905302 (E_RNA) where: Base-Base interactions energy: -170.914 where: short stacking energy: -76.166 Base-Backbone interact. energy: -1.017 local terms energy: -88.974405 where: bonds (distance) C4'-P energy: -15.455 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -17.859 flat angles P-C4'-P energy: -17.423 tors. eta vs tors. theta energy: -15.188 Dist. restrs. and SS energy: 5.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -273.122701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.122701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.902078 (E_RNA) where: Base-Base interactions energy: -185.976 where: short stacking energy: -76.154 Base-Backbone interact. energy: -0.849 local terms energy: -93.077293 where: bonds (distance) C4'-P energy: -19.732 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -22.320 flat angles P-C4'-P energy: -18.471 tors. eta vs tors. theta energy: -8.920 Dist. restrs. and SS energy: 6.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -257.407172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.407172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.606022 (E_RNA) where: Base-Base interactions energy: -172.641 where: short stacking energy: -70.153 Base-Backbone interact. energy: -0.414 local terms energy: -93.868447 where: bonds (distance) C4'-P energy: -23.637 bonds (distance) P-C4' energy: -20.501 flat angles C4'-P-C4' energy: -21.966 flat angles P-C4'-P energy: -13.917 tors. eta vs tors. theta energy: -13.848 Dist. restrs. and SS energy: 9.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -276.292647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.292647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.678518 (E_RNA) where: Base-Base interactions energy: -190.376 where: short stacking energy: -74.018 Base-Backbone interact. energy: 1.260 local terms energy: -95.056442 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -18.918 flat angles P-C4'-P energy: -16.276 tors. eta vs tors. theta energy: -9.775 Dist. restrs. and SS energy: 6.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.494 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -399.074499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.074499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.105752 (E_RNA) where: Base-Base interactions energy: -272.814 where: short stacking energy: -126.415 Base-Backbone interact. energy: -0.082 local terms energy: -126.210142 where: bonds (distance) C4'-P energy: -22.304 bonds (distance) P-C4' energy: -29.315 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -15.421 tors. eta vs tors. theta energy: -30.646 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -386.117392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.117392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.206003 (E_RNA) where: Base-Base interactions energy: -255.269 where: short stacking energy: -116.584 Base-Backbone interact. energy: -0.998 local terms energy: -129.939395 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -27.911 flat angles C4'-P-C4' energy: -27.346 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: -33.181 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -378.886834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.886834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.930979 (E_RNA) where: Base-Base interactions energy: -259.553 where: short stacking energy: -120.308 Base-Backbone interact. energy: -0.238 local terms energy: -119.139704 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -24.668 flat angles P-C4'-P energy: -17.642 tors. eta vs tors. theta energy: -29.127 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -356.646928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.646928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.994032 (E_RNA) where: Base-Base interactions energy: -243.149 where: short stacking energy: -103.378 Base-Backbone interact. energy: -1.156 local terms energy: -112.689060 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -27.816 flat angles C4'-P-C4' energy: -26.657 flat angles P-C4'-P energy: -12.447 tors. eta vs tors. theta energy: -21.388 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -345.368060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.368060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.607388 (E_RNA) where: Base-Base interactions energy: -236.895 where: short stacking energy: -104.344 Base-Backbone interact. energy: -0.700 local terms energy: -108.012774 where: bonds (distance) C4'-P energy: -19.439 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -24.821 flat angles P-C4'-P energy: -14.865 tors. eta vs tors. theta energy: -20.956 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -308.721665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.721665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.838099 (E_RNA) where: Base-Base interactions energy: -212.546 where: short stacking energy: -77.414 Base-Backbone interact. energy: -0.003 local terms energy: -96.289664 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -21.612 flat angles C4'-P-C4' energy: -23.287 flat angles P-C4'-P energy: -17.711 tors. eta vs tors. theta energy: -9.180 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -281.311673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.311673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.276349 (E_RNA) where: Base-Base interactions energy: -195.649 where: short stacking energy: -81.451 Base-Backbone interact. energy: -0.363 local terms energy: -91.264189 where: bonds (distance) C4'-P energy: -22.399 bonds (distance) P-C4' energy: -21.089 flat angles C4'-P-C4' energy: -23.024 flat angles P-C4'-P energy: -11.954 tors. eta vs tors. theta energy: -12.798 Dist. restrs. and SS energy: 5.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -263.011869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.011869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.153097 (E_RNA) where: Base-Base interactions energy: -178.893 where: short stacking energy: -75.516 Base-Backbone interact. energy: -0.916 local terms energy: -90.344163 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -21.187 flat angles C4'-P-C4' energy: -20.729 flat angles P-C4'-P energy: -16.173 tors. eta vs tors. theta energy: -8.402 Dist. restrs. and SS energy: 7.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -281.989110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.989110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.857750 (E_RNA) where: Base-Base interactions energy: -191.815 where: short stacking energy: -86.415 Base-Backbone interact. energy: -0.382 local terms energy: -98.660882 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -27.507 flat angles C4'-P-C4' energy: -17.331 flat angles P-C4'-P energy: -13.421 tors. eta vs tors. theta energy: -18.594 Dist. restrs. and SS energy: 8.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -271.716407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.716407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.882401 (E_RNA) where: Base-Base interactions energy: -187.581 where: short stacking energy: -83.422 Base-Backbone interact. energy: -0.289 local terms energy: -91.013206 where: bonds (distance) C4'-P energy: -21.885 bonds (distance) P-C4' energy: -22.086 flat angles C4'-P-C4' energy: -18.392 flat angles P-C4'-P energy: -12.655 tors. eta vs tors. theta energy: -15.996 Dist. restrs. and SS energy: 7.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -383.146477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.146477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.211926 (E_RNA) where: Base-Base interactions energy: -266.246 where: short stacking energy: -124.386 Base-Backbone interact. energy: -0.467 local terms energy: -116.499510 where: bonds (distance) C4'-P energy: -18.762 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -25.551 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -29.158 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -372.247205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.247205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.323307 (E_RNA) where: Base-Base interactions energy: -255.672 where: short stacking energy: -106.264 Base-Backbone interact. energy: -0.622 local terms energy: -116.029353 where: bonds (distance) C4'-P energy: -27.346 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -25.923 flat angles P-C4'-P energy: -15.054 tors. eta vs tors. theta energy: -21.897 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -382.888872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.888872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.144671 (E_RNA) where: Base-Base interactions energy: -260.021 where: short stacking energy: -122.383 Base-Backbone interact. energy: -1.345 local terms energy: -121.778189 where: bonds (distance) C4'-P energy: -17.670 bonds (distance) P-C4' energy: -21.627 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -32.349 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -359.855406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.855406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.876498 (E_RNA) where: Base-Base interactions energy: -239.166 where: short stacking energy: -109.215 Base-Backbone interact. energy: -1.085 local terms energy: -119.626167 where: bonds (distance) C4'-P energy: -25.202 bonds (distance) P-C4' energy: -22.710 flat angles C4'-P-C4' energy: -26.087 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -23.691 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -343.743503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.743503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.032862 (E_RNA) where: Base-Base interactions energy: -237.750 where: short stacking energy: -103.344 Base-Backbone interact. energy: -0.833 local terms energy: -105.449099 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -20.439 flat angles C4'-P-C4' energy: -26.689 flat angles P-C4'-P energy: -16.775 tors. eta vs tors. theta energy: -19.580 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -297.867837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.867837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.577261 (E_RNA) where: Base-Base interactions energy: -218.455 where: short stacking energy: -101.070 Base-Backbone interact. energy: -0.558 local terms energy: -86.564429 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -17.930 flat angles C4'-P-C4' energy: -21.071 flat angles P-C4'-P energy: -6.169 tors. eta vs tors. theta energy: -16.514 Dist. restrs. and SS energy: 7.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -335.579047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.579047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.681033 (E_RNA) where: Base-Base interactions energy: -229.540 where: short stacking energy: -98.055 Base-Backbone interact. energy: 0.867 local terms energy: -107.007673 where: bonds (distance) C4'-P energy: -24.025 bonds (distance) P-C4' energy: -14.217 flat angles C4'-P-C4' energy: -25.208 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -22.353 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -287.694336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.694336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.563051 (E_RNA) where: Base-Base interactions energy: -207.280 where: short stacking energy: -82.279 Base-Backbone interact. energy: -0.797 local terms energy: -90.534752 where: bonds (distance) C4'-P energy: -19.683 bonds (distance) P-C4' energy: -23.811 flat angles C4'-P-C4' energy: -17.809 flat angles P-C4'-P energy: -14.729 tors. eta vs tors. theta energy: -14.503 Dist. restrs. and SS energy: 7.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.048 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -280.109371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.109371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.754073 (E_RNA) where: Base-Base interactions energy: -190.284 where: short stacking energy: -78.656 Base-Backbone interact. energy: 1.187 local terms energy: -96.656848 where: bonds (distance) C4'-P energy: -21.285 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -23.291 flat angles P-C4'-P energy: -12.459 tors. eta vs tors. theta energy: -12.220 Dist. restrs. and SS energy: 5.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -283.506035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.506035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.839647 (E_RNA) where: Base-Base interactions energy: -205.606 where: short stacking energy: -94.183 Base-Backbone interact. energy: -1.303 local terms energy: -83.179482 where: bonds (distance) C4'-P energy: -15.050 bonds (distance) P-C4' energy: -16.608 flat angles C4'-P-C4' energy: -18.214 flat angles P-C4'-P energy: -14.776 tors. eta vs tors. theta energy: -18.532 Dist. restrs. and SS energy: 6.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -377.694803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.694803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.764791 (E_RNA) where: Base-Base interactions energy: -264.424 where: short stacking energy: -117.434 Base-Backbone interact. energy: -1.028 local terms energy: -112.312928 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -23.102 flat angles C4'-P-C4' energy: -25.988 flat angles P-C4'-P energy: -15.453 tors. eta vs tors. theta energy: -24.682 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -371.718872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.718872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.092696 (E_RNA) where: Base-Base interactions energy: -250.161 where: short stacking energy: -112.006 Base-Backbone interact. energy: -0.423 local terms energy: -121.508894 where: bonds (distance) C4'-P energy: -19.855 bonds (distance) P-C4' energy: -32.153 flat angles C4'-P-C4' energy: -24.678 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: -27.482 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -376.098413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.098413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.335149 (E_RNA) where: Base-Base interactions energy: -253.376 where: short stacking energy: -110.987 Base-Backbone interact. energy: -0.501 local terms energy: -122.458535 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -25.017 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -25.231 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -349.355557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.355557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.392644 (E_RNA) where: Base-Base interactions energy: -246.922 where: short stacking energy: -107.467 Base-Backbone interact. energy: 0.040 local terms energy: -102.510471 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -18.643 flat angles C4'-P-C4' energy: -21.764 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: -19.808 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -341.238665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.238665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.317036 (E_RNA) where: Base-Base interactions energy: -237.535 where: short stacking energy: -95.142 Base-Backbone interact. energy: -1.027 local terms energy: -102.755247 where: bonds (distance) C4'-P energy: -18.874 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -22.555 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: -17.120 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -311.559923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.559923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.024352 (E_RNA) where: Base-Base interactions energy: -210.980 where: short stacking energy: -91.498 Base-Backbone interact. energy: -1.011 local terms energy: -107.033488 where: bonds (distance) C4'-P energy: -20.460 bonds (distance) P-C4' energy: -29.274 flat angles C4'-P-C4' energy: -21.644 flat angles P-C4'-P energy: -18.445 tors. eta vs tors. theta energy: -17.210 Dist. restrs. and SS energy: 7.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -327.114455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.114455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.187201 (E_RNA) where: Base-Base interactions energy: -221.699 where: short stacking energy: -85.600 Base-Backbone interact. energy: -0.558 local terms energy: -104.930320 where: bonds (distance) C4'-P energy: -21.869 bonds (distance) P-C4' energy: -24.467 flat angles C4'-P-C4' energy: -23.065 flat angles P-C4'-P energy: -17.408 tors. eta vs tors. theta energy: -18.121 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -263.692253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.692253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.361241 (E_RNA) where: Base-Base interactions energy: -170.570 where: short stacking energy: -70.827 Base-Backbone interact. energy: 0.090 local terms energy: -99.812544 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -25.266 flat angles P-C4'-P energy: -9.118 tors. eta vs tors. theta energy: -14.890 Dist. restrs. and SS energy: 4.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.931 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -298.942184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.942184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.137377 (E_RNA) where: Base-Base interactions energy: -206.754 where: short stacking energy: -84.736 Base-Backbone interact. energy: -0.422 local terms energy: -98.612403 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -18.978 flat angles P-C4'-P energy: -16.623 tors. eta vs tors. theta energy: -17.692 Dist. restrs. and SS energy: 6.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.651 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -258.821091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.821091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.010968 (E_RNA) where: Base-Base interactions energy: -184.600 where: short stacking energy: -85.449 Base-Backbone interact. energy: -0.355 local terms energy: -81.055536 where: bonds (distance) C4'-P energy: -19.783 bonds (distance) P-C4' energy: -22.150 flat angles C4'-P-C4' energy: -20.862 flat angles P-C4'-P energy: -7.708 tors. eta vs tors. theta energy: -10.553 Dist. restrs. and SS energy: 7.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -372.689954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.689954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.063033 (E_RNA) where: Base-Base interactions energy: -256.888 where: short stacking energy: -108.006 Base-Backbone interact. energy: -0.351 local terms energy: -115.823819 where: bonds (distance) C4'-P energy: -28.682 bonds (distance) P-C4' energy: -19.665 flat angles C4'-P-C4' energy: -26.542 flat angles P-C4'-P energy: -15.668 tors. eta vs tors. theta energy: -25.266 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -385.507945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.507945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.507945 (E_RNA) where: Base-Base interactions energy: -262.014 where: short stacking energy: -117.599 Base-Backbone interact. energy: -1.117 local terms energy: -122.377314 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -24.012 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -25.467 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -383.788720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.788720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.990159 (E_RNA) where: Base-Base interactions energy: -255.189 where: short stacking energy: -119.065 Base-Backbone interact. energy: -0.219 local terms energy: -128.581290 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -25.708 flat angles C4'-P-C4' energy: -28.008 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -31.329 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -342.697908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.697908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.930200 (E_RNA) where: Base-Base interactions energy: -235.155 where: short stacking energy: -100.531 Base-Backbone interact. energy: -0.383 local terms energy: -107.392377 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -25.093 flat angles P-C4'-P energy: -13.253 tors. eta vs tors. theta energy: -17.820 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -341.965020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.965020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.185092 (E_RNA) where: Base-Base interactions energy: -242.609 where: short stacking energy: -101.398 Base-Backbone interact. energy: 0.009 local terms energy: -99.585469 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -20.171 flat angles C4'-P-C4' energy: -23.512 flat angles P-C4'-P energy: -13.353 tors. eta vs tors. theta energy: -18.222 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -333.418454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.418454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.660435 (E_RNA) where: Base-Base interactions energy: -234.160 where: short stacking energy: -89.518 Base-Backbone interact. energy: -0.282 local terms energy: -99.219149 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -24.997 flat angles P-C4'-P energy: -10.383 tors. eta vs tors. theta energy: -16.352 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -302.919274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.919274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.127324 (E_RNA) where: Base-Base interactions energy: -201.280 where: short stacking energy: -86.712 Base-Backbone interact. energy: 0.163 local terms energy: -109.010518 where: bonds (distance) C4'-P energy: -22.262 bonds (distance) P-C4' energy: -21.453 flat angles C4'-P-C4' energy: -26.325 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -20.033 Dist. restrs. and SS energy: 7.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -301.749054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.749054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.216136 (E_RNA) where: Base-Base interactions energy: -209.628 where: short stacking energy: -89.281 Base-Backbone interact. energy: -1.703 local terms energy: -97.192624 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -21.714 flat angles C4'-P-C4' energy: -21.615 flat angles P-C4'-P energy: -12.509 tors. eta vs tors. theta energy: -16.282 Dist. restrs. and SS energy: 6.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -258.572907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.572907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.092701 (E_RNA) where: Base-Base interactions energy: -184.348 where: short stacking energy: -78.003 Base-Backbone interact. energy: -0.411 local terms energy: -82.333023 where: bonds (distance) C4'-P energy: -12.052 bonds (distance) P-C4' energy: -18.996 flat angles C4'-P-C4' energy: -23.234 flat angles P-C4'-P energy: -10.583 tors. eta vs tors. theta energy: -17.469 Dist. restrs. and SS energy: 8.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -262.767857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.767857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.455046 (E_RNA) where: Base-Base interactions energy: -183.381 where: short stacking energy: -77.191 Base-Backbone interact. energy: -0.631 local terms energy: -87.443398 where: bonds (distance) C4'-P energy: -22.083 bonds (distance) P-C4' energy: -18.637 flat angles C4'-P-C4' energy: -20.837 flat angles P-C4'-P energy: -15.378 tors. eta vs tors. theta energy: -10.509 Dist. restrs. and SS energy: 8.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -376.072053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.072053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.212346 (E_RNA) where: Base-Base interactions energy: -253.291 where: short stacking energy: -113.946 Base-Backbone interact. energy: -0.557 local terms energy: -122.364474 where: bonds (distance) C4'-P energy: -24.622 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -25.646 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -27.942 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -378.851716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.851716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.916354 (E_RNA) where: Base-Base interactions energy: -251.878 where: short stacking energy: -109.307 Base-Backbone interact. energy: -0.023 local terms energy: -127.015388 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -17.910 tors. eta vs tors. theta energy: -25.385 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -372.111822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.111822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.162593 (E_RNA) where: Base-Base interactions energy: -250.192 where: short stacking energy: -108.616 Base-Backbone interact. energy: -0.142 local terms energy: -121.828774 where: bonds (distance) C4'-P energy: -25.222 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -24.193 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -24.159 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -365.968628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.968628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.028442 (E_RNA) where: Base-Base interactions energy: -244.812 where: short stacking energy: -106.604 Base-Backbone interact. energy: -0.647 local terms energy: -120.569586 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -19.404 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -25.706 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -353.250392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.250392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.302679 (E_RNA) where: Base-Base interactions energy: -241.260 where: short stacking energy: -102.990 Base-Backbone interact. energy: -0.607 local terms energy: -111.435512 where: bonds (distance) C4'-P energy: -21.965 bonds (distance) P-C4' energy: -22.200 flat angles C4'-P-C4' energy: -23.067 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -25.118 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -344.876696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.876696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.937931 (E_RNA) where: Base-Base interactions energy: -231.707 where: short stacking energy: -100.105 Base-Backbone interact. energy: -0.578 local terms energy: -112.653839 where: bonds (distance) C4'-P energy: -27.156 bonds (distance) P-C4' energy: -21.358 flat angles C4'-P-C4' energy: -27.196 flat angles P-C4'-P energy: -14.227 tors. eta vs tors. theta energy: -22.716 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -293.439068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.439068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.924868 (E_RNA) where: Base-Base interactions energy: -192.716 where: short stacking energy: -90.394 Base-Backbone interact. energy: -0.637 local terms energy: -108.524392 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -22.892 flat angles C4'-P-C4' energy: -18.832 flat angles P-C4'-P energy: -16.300 tors. eta vs tors. theta energy: -24.356 Dist. restrs. and SS energy: 6.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.953 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -264.502518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.502518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.538760 (E_RNA) where: Base-Base interactions energy: -177.324 where: short stacking energy: -74.977 Base-Backbone interact. energy: -0.457 local terms energy: -93.758039 where: bonds (distance) C4'-P energy: -18.416 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -22.825 flat angles P-C4'-P energy: -10.387 tors. eta vs tors. theta energy: -14.737 Dist. restrs. and SS energy: 7.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -261.584725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.584725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.274518 (E_RNA) where: Base-Base interactions energy: -173.473 where: short stacking energy: -73.472 Base-Backbone interact. energy: 0.240 local terms energy: -99.041955 where: bonds (distance) C4'-P energy: -24.800 bonds (distance) P-C4' energy: -23.153 flat angles C4'-P-C4' energy: -22.270 flat angles P-C4'-P energy: -11.510 tors. eta vs tors. theta energy: -17.309 Dist. restrs. and SS energy: 10.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -237.175297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.175297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.786803 (E_RNA) where: Base-Base interactions energy: -153.895 where: short stacking energy: -70.464 Base-Backbone interact. energy: -1.130 local terms energy: -88.681134 where: bonds (distance) C4'-P energy: -17.222 bonds (distance) P-C4' energy: -20.790 flat angles C4'-P-C4' energy: -21.646 flat angles P-C4'-P energy: -14.646 tors. eta vs tors. theta energy: -14.377 Dist. restrs. and SS energy: 4.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.919 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -370.966970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.966970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.340407 (E_RNA) where: Base-Base interactions energy: -249.918 where: short stacking energy: -108.723 Base-Backbone interact. energy: -0.476 local terms energy: -120.946668 where: bonds (distance) C4'-P energy: -28.289 bonds (distance) P-C4' energy: -17.093 flat angles C4'-P-C4' energy: -26.997 flat angles P-C4'-P energy: -17.532 tors. eta vs tors. theta energy: -31.037 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -374.628760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.628760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.665608 (E_RNA) where: Base-Base interactions energy: -250.171 where: short stacking energy: -107.279 Base-Backbone interact. energy: -0.147 local terms energy: -124.347970 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -28.082 flat angles C4'-P-C4' energy: -24.568 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -24.442 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -359.904303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.904303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.153604 (E_RNA) where: Base-Base interactions energy: -236.022 where: short stacking energy: -100.429 Base-Backbone interact. energy: -0.274 local terms energy: -123.857831 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -30.260 flat angles C4'-P-C4' energy: -22.795 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: -28.232 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -344.142041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.142041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.232266 (E_RNA) where: Base-Base interactions energy: -234.925 where: short stacking energy: -96.135 Base-Backbone interact. energy: -1.226 local terms energy: -108.081203 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -22.154 flat angles P-C4'-P energy: -12.843 tors. eta vs tors. theta energy: -24.464 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -362.589462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.589462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.767423 (E_RNA) where: Base-Base interactions energy: -245.320 where: short stacking energy: -112.280 Base-Backbone interact. energy: -0.637 local terms energy: -116.810551 where: bonds (distance) C4'-P energy: -27.160 bonds (distance) P-C4' energy: -20.144 flat angles C4'-P-C4' energy: -27.023 flat angles P-C4'-P energy: -14.840 tors. eta vs tors. theta energy: -27.644 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -337.230096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.230096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.250657 (E_RNA) where: Base-Base interactions energy: -231.301 where: short stacking energy: -94.442 Base-Backbone interact. energy: 0.110 local terms energy: -106.060243 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -20.896 flat angles C4'-P-C4' energy: -23.333 flat angles P-C4'-P energy: -20.099 tors. eta vs tors. theta energy: -17.902 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -311.702058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.702058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.543047 (E_RNA) where: Base-Base interactions energy: -207.142 where: short stacking energy: -87.193 Base-Backbone interact. energy: -1.018 local terms energy: -111.603887 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -20.013 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: -23.565 Dist. restrs. and SS energy: 7.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -266.870851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.870851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.877356 (E_RNA) where: Base-Base interactions energy: -188.455 where: short stacking energy: -75.627 Base-Backbone interact. energy: -0.201 local terms energy: -83.221711 where: bonds (distance) C4'-P energy: -18.593 bonds (distance) P-C4' energy: -20.377 flat angles C4'-P-C4' energy: -16.886 flat angles P-C4'-P energy: -13.348 tors. eta vs tors. theta energy: -14.019 Dist. restrs. and SS energy: 5.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -254.589149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.589149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.676889 (E_RNA) where: Base-Base interactions energy: -186.116 where: short stacking energy: -80.991 Base-Backbone interact. energy: -0.765 local terms energy: -74.796628 where: bonds (distance) C4'-P energy: -13.099 bonds (distance) P-C4' energy: -16.934 flat angles C4'-P-C4' energy: -20.146 flat angles P-C4'-P energy: -10.764 tors. eta vs tors. theta energy: -13.853 Dist. restrs. and SS energy: 7.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -234.746769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.746769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.816509 (E_RNA) where: Base-Base interactions energy: -162.467 where: short stacking energy: -71.642 Base-Backbone interact. energy: 0.554 local terms energy: -79.604764 where: bonds (distance) C4'-P energy: -21.926 bonds (distance) P-C4' energy: -21.025 flat angles C4'-P-C4' energy: -19.177 flat angles P-C4'-P energy: -7.111 tors. eta vs tors. theta energy: -10.366 Dist. restrs. and SS energy: 5.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.701 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -395.456405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.456405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.689409 (E_RNA) where: Base-Base interactions energy: -267.878 where: short stacking energy: -128.105 Base-Backbone interact. energy: -0.326 local terms energy: -127.486112 where: bonds (distance) C4'-P energy: -27.875 bonds (distance) P-C4' energy: -23.496 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -16.406 tors. eta vs tors. theta energy: -30.161 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -383.109194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.109194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.140877 (E_RNA) where: Base-Base interactions energy: -254.168 where: short stacking energy: -114.246 Base-Backbone interact. energy: -0.413 local terms energy: -128.560187 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -21.167 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: -31.829 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -361.031624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.031624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.164334 (E_RNA) where: Base-Base interactions energy: -242.825 where: short stacking energy: -105.563 Base-Backbone interact. energy: -0.994 local terms energy: -117.344729 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -23.185 flat angles C4'-P-C4' energy: -24.479 flat angles P-C4'-P energy: -17.928 tors. eta vs tors. theta energy: -24.560 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -350.081676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.081676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.347155 (E_RNA) where: Base-Base interactions energy: -242.305 where: short stacking energy: -102.185 Base-Backbone interact. energy: -0.263 local terms energy: -107.779388 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -16.373 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: -24.603 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -367.523522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.523522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.691156 (E_RNA) where: Base-Base interactions energy: -244.959 where: short stacking energy: -112.987 Base-Backbone interact. energy: -0.602 local terms energy: -122.130412 where: bonds (distance) C4'-P energy: -23.082 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -25.757 flat angles P-C4'-P energy: -15.343 tors. eta vs tors. theta energy: -29.436 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -338.688602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.688602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.803577 (E_RNA) where: Base-Base interactions energy: -232.821 where: short stacking energy: -100.618 Base-Backbone interact. energy: -0.509 local terms energy: -105.473354 where: bonds (distance) C4'-P energy: -16.859 bonds (distance) P-C4' energy: -23.322 flat angles C4'-P-C4' energy: -20.421 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -25.206 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -278.380958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.380958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.862078 (E_RNA) where: Base-Base interactions energy: -175.487 where: short stacking energy: -71.881 Base-Backbone interact. energy: -0.143 local terms energy: -108.231918 where: bonds (distance) C4'-P energy: -25.425 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -21.433 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -14.215 Dist. restrs. and SS energy: 5.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -297.755781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.755781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.874147 (E_RNA) where: Base-Base interactions energy: -206.765 where: short stacking energy: -84.469 Base-Backbone interact. energy: -0.272 local terms energy: -97.837130 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -19.647 flat angles P-C4'-P energy: -13.236 tors. eta vs tors. theta energy: -18.373 Dist. restrs. and SS energy: 7.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -270.048865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.048865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.664560 (E_RNA) where: Base-Base interactions energy: -172.287 where: short stacking energy: -69.466 Base-Backbone interact. energy: -0.607 local terms energy: -104.770046 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -26.894 flat angles P-C4'-P energy: -11.192 tors. eta vs tors. theta energy: -13.716 Dist. restrs. and SS energy: 7.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -220.746594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.746594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.387430 (E_RNA) where: Base-Base interactions energy: -136.150 where: short stacking energy: -68.587 Base-Backbone interact. energy: -1.419 local terms energy: -91.477522 where: bonds (distance) C4'-P energy: -20.018 bonds (distance) P-C4' energy: -20.753 flat angles C4'-P-C4' energy: -21.448 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -11.585 Dist. restrs. and SS energy: 6.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.659 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -399.549672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.549672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.678303 (E_RNA) where: Base-Base interactions energy: -274.523 where: short stacking energy: -130.962 Base-Backbone interact. energy: -0.139 local terms energy: -125.016603 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -28.409 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -31.260 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -374.393657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.393657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.480854 (E_RNA) where: Base-Base interactions energy: -252.268 where: short stacking energy: -114.792 Base-Backbone interact. energy: 0.584 local terms energy: -122.797225 where: bonds (distance) C4'-P energy: -21.666 bonds (distance) P-C4' energy: -28.600 flat angles C4'-P-C4' energy: -27.643 flat angles P-C4'-P energy: -19.866 tors. eta vs tors. theta energy: -25.022 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -369.646600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.646600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.771236 (E_RNA) where: Base-Base interactions energy: -244.201 where: short stacking energy: -107.920 Base-Backbone interact. energy: -0.458 local terms energy: -125.112006 where: bonds (distance) C4'-P energy: -27.035 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -24.327 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -26.005 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -352.626162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.626162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.657101 (E_RNA) where: Base-Base interactions energy: -237.455 where: short stacking energy: -99.003 Base-Backbone interact. energy: -0.568 local terms energy: -114.634982 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -25.234 flat angles P-C4'-P energy: -14.581 tors. eta vs tors. theta energy: -23.404 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -348.547960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.547960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.700028 (E_RNA) where: Base-Base interactions energy: -235.550 where: short stacking energy: -98.292 Base-Backbone interact. energy: -0.448 local terms energy: -112.701251 where: bonds (distance) C4'-P energy: -17.371 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -28.097 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -22.678 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -330.593977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.593977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.684359 (E_RNA) where: Base-Base interactions energy: -220.126 where: short stacking energy: -92.082 Base-Backbone interact. energy: -1.093 local terms energy: -109.465400 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -23.431 flat angles C4'-P-C4' energy: -26.598 flat angles P-C4'-P energy: -18.145 tors. eta vs tors. theta energy: -18.717 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -285.456096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.456096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.021450 (E_RNA) where: Base-Base interactions energy: -203.688 where: short stacking energy: -88.006 Base-Backbone interact. energy: 2.161 local terms energy: -92.494393 where: bonds (distance) C4'-P energy: -24.846 bonds (distance) P-C4' energy: -17.921 flat angles C4'-P-C4' energy: -12.367 flat angles P-C4'-P energy: -15.448 tors. eta vs tors. theta energy: -21.913 Dist. restrs. and SS energy: 8.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -291.412021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.412021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.113180 (E_RNA) where: Base-Base interactions energy: -202.737 where: short stacking energy: -86.451 Base-Backbone interact. energy: -0.062 local terms energy: -94.314025 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -15.123 flat angles P-C4'-P energy: -17.190 tors. eta vs tors. theta energy: -12.975 Dist. restrs. and SS energy: 5.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -263.395287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.395287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.474080 (E_RNA) where: Base-Base interactions energy: -183.075 where: short stacking energy: -76.325 Base-Backbone interact. energy: -0.695 local terms energy: -86.703947 where: bonds (distance) C4'-P energy: -13.918 bonds (distance) P-C4' energy: -21.149 flat angles C4'-P-C4' energy: -17.006 flat angles P-C4'-P energy: -16.488 tors. eta vs tors. theta energy: -18.143 Dist. restrs. and SS energy: 7.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -237.241007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.241007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.783480 (E_RNA) where: Base-Base interactions energy: -155.052 where: short stacking energy: -70.330 Base-Backbone interact. energy: -0.513 local terms energy: -89.218854 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -19.269 flat angles C4'-P-C4' energy: -22.511 flat angles P-C4'-P energy: -17.027 tors. eta vs tors. theta energy: -9.244 Dist. restrs. and SS energy: 7.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -385.207144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.207144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.446044 (E_RNA) where: Base-Base interactions energy: -255.736 where: short stacking energy: -114.013 Base-Backbone interact. energy: 0.584 local terms energy: -130.293475 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -22.817 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -31.740 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -397.965017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.965017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.973063 (E_RNA) where: Base-Base interactions energy: -271.792 where: short stacking energy: -122.764 Base-Backbone interact. energy: -0.810 local terms energy: -125.370945 where: bonds (distance) C4'-P energy: -27.747 bonds (distance) P-C4' energy: -23.792 flat angles C4'-P-C4' energy: -27.585 flat angles P-C4'-P energy: -16.750 tors. eta vs tors. theta energy: -29.497 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -375.397925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.397925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.560721 (E_RNA) where: Base-Base interactions energy: -252.652 where: short stacking energy: -112.550 Base-Backbone interact. energy: -0.261 local terms energy: -122.647934 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -24.265 flat angles C4'-P-C4' energy: -21.231 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -29.388 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -338.942715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.942715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.004401 (E_RNA) where: Base-Base interactions energy: -240.004 where: short stacking energy: -93.310 Base-Backbone interact. energy: -0.626 local terms energy: -98.374242 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -19.414 flat angles P-C4'-P energy: -15.008 tors. eta vs tors. theta energy: -19.443 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -331.540029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.540029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.684188 (E_RNA) where: Base-Base interactions energy: -227.753 where: short stacking energy: -95.575 Base-Backbone interact. energy: -2.364 local terms energy: -101.567737 where: bonds (distance) C4'-P energy: -20.265 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -19.337 flat angles P-C4'-P energy: -12.968 tors. eta vs tors. theta energy: -22.191 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -333.417871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.417871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.549774 (E_RNA) where: Base-Base interactions energy: -228.260 where: short stacking energy: -93.176 Base-Backbone interact. energy: -0.602 local terms energy: -104.688046 where: bonds (distance) C4'-P energy: -24.519 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -24.667 flat angles P-C4'-P energy: -16.243 tors. eta vs tors. theta energy: -17.285 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -299.282839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.282839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.944100 (E_RNA) where: Base-Base interactions energy: -204.780 where: short stacking energy: -83.716 Base-Backbone interact. energy: -0.500 local terms energy: -100.664214 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -21.510 flat angles C4'-P-C4' energy: -22.632 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -16.043 Dist. restrs. and SS energy: 6.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -270.287914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.287914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.755586 (E_RNA) where: Base-Base interactions energy: -180.542 where: short stacking energy: -69.886 Base-Backbone interact. energy: -1.030 local terms energy: -97.183033 where: bonds (distance) C4'-P energy: -20.494 bonds (distance) P-C4' energy: -23.559 flat angles C4'-P-C4' energy: -25.360 flat angles P-C4'-P energy: -15.720 tors. eta vs tors. theta energy: -12.050 Dist. restrs. and SS energy: 8.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -261.453803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.453803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.968570 (E_RNA) where: Base-Base interactions energy: -173.529 where: short stacking energy: -65.477 Base-Backbone interact. energy: -1.223 local terms energy: -92.217078 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -23.091 flat angles P-C4'-P energy: -11.407 tors. eta vs tors. theta energy: -7.709 Dist. restrs. and SS energy: 5.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -232.707677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.707677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.020747 (E_RNA) where: Base-Base interactions energy: -156.495 where: short stacking energy: -69.199 Base-Backbone interact. energy: -0.414 local terms energy: -84.112386 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -16.558 flat angles C4'-P-C4' energy: -22.223 flat angles P-C4'-P energy: -8.864 tors. eta vs tors. theta energy: -10.870 Dist. restrs. and SS energy: 8.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -388.813637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.813637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.944285 (E_RNA) where: Base-Base interactions energy: -252.019 where: short stacking energy: -114.866 Base-Backbone interact. energy: -0.055 local terms energy: -136.870401 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -26.411 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -33.558 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -373.981673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.981673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.344809 (E_RNA) where: Base-Base interactions energy: -248.131 where: short stacking energy: -109.946 Base-Backbone interact. energy: -0.158 local terms energy: -126.055469 where: bonds (distance) C4'-P energy: -27.412 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -18.120 tors. eta vs tors. theta energy: -22.877 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -370.503136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.503136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.753698 (E_RNA) where: Base-Base interactions energy: -250.157 where: short stacking energy: -113.073 Base-Backbone interact. energy: 0.213 local terms energy: -120.808765 where: bonds (distance) C4'-P energy: -20.600 bonds (distance) P-C4' energy: -21.660 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -17.525 tors. eta vs tors. theta energy: -31.308 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -322.049128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.049128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.224832 (E_RNA) where: Base-Base interactions energy: -233.543 where: short stacking energy: -98.599 Base-Backbone interact. energy: -0.327 local terms energy: -88.354566 where: bonds (distance) C4'-P energy: -20.313 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -19.613 flat angles P-C4'-P energy: -11.525 tors. eta vs tors. theta energy: -16.321 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -334.639243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.639243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.807506 (E_RNA) where: Base-Base interactions energy: -237.682 where: short stacking energy: -97.692 Base-Backbone interact. energy: -0.812 local terms energy: -96.313248 where: bonds (distance) C4'-P energy: -20.918 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -26.040 flat angles P-C4'-P energy: -8.388 tors. eta vs tors. theta energy: -14.706 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -329.403807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.403807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.653910 (E_RNA) where: Base-Base interactions energy: -230.694 where: short stacking energy: -106.603 Base-Backbone interact. energy: -1.252 local terms energy: -97.708137 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -21.142 flat angles C4'-P-C4' energy: -22.668 flat angles P-C4'-P energy: -9.230 tors. eta vs tors. theta energy: -21.986 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -316.395395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.395395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.995309 (E_RNA) where: Base-Base interactions energy: -217.039 where: short stacking energy: -101.432 Base-Backbone interact. energy: 2.170 local terms energy: -108.495815 where: bonds (distance) C4'-P energy: -28.959 bonds (distance) P-C4' energy: -22.854 flat angles C4'-P-C4' energy: -19.332 flat angles P-C4'-P energy: -16.220 tors. eta vs tors. theta energy: -21.131 Dist. restrs. and SS energy: 6.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -275.109148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.109148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.118402 (E_RNA) where: Base-Base interactions energy: -193.546 where: short stacking energy: -80.953 Base-Backbone interact. energy: -0.806 local terms energy: -87.766091 where: bonds (distance) C4'-P energy: -16.862 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -16.229 flat angles P-C4'-P energy: -14.240 tors. eta vs tors. theta energy: -12.630 Dist. restrs. and SS energy: 7.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -257.462124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.462124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.148603 (E_RNA) where: Base-Base interactions energy: -181.165 where: short stacking energy: -71.092 Base-Backbone interact. energy: -1.039 local terms energy: -83.944105 where: bonds (distance) C4'-P energy: -13.101 bonds (distance) P-C4' energy: -12.745 flat angles C4'-P-C4' energy: -23.467 flat angles P-C4'-P energy: -14.547 tors. eta vs tors. theta energy: -20.084 Dist. restrs. and SS energy: 8.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -241.494236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.494236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.718017 (E_RNA) where: Base-Base interactions energy: -152.372 where: short stacking energy: -62.865 Base-Backbone interact. energy: 1.184 local terms energy: -92.529469 where: bonds (distance) C4'-P energy: -22.178 bonds (distance) P-C4' energy: -22.727 flat angles C4'-P-C4' energy: -19.217 flat angles P-C4'-P energy: -13.724 tors. eta vs tors. theta energy: -14.684 Dist. restrs. and SS energy: 2.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -385.233067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.233067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.431747 (E_RNA) where: Base-Base interactions energy: -258.679 where: short stacking energy: -110.818 Base-Backbone interact. energy: -0.276 local terms energy: -126.477176 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -25.863 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -24.335 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -380.234003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.234003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.380413 (E_RNA) where: Base-Base interactions energy: -257.788 where: short stacking energy: -109.195 Base-Backbone interact. energy: -0.309 local terms energy: -122.283557 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -25.646 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -27.449 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -351.786812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.786812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.880626 (E_RNA) where: Base-Base interactions energy: -241.149 where: short stacking energy: -101.272 Base-Backbone interact. energy: 0.021 local terms energy: -110.753232 where: bonds (distance) C4'-P energy: -21.807 bonds (distance) P-C4' energy: -27.494 flat angles C4'-P-C4' energy: -23.343 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -18.250 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -372.278691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.278691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.307459 (E_RNA) where: Base-Base interactions energy: -251.213 where: short stacking energy: -113.686 Base-Backbone interact. energy: -0.587 local terms energy: -120.507173 where: bonds (distance) C4'-P energy: -26.762 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -21.458 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -29.124 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -350.309696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.309696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.559895 (E_RNA) where: Base-Base interactions energy: -243.287 where: short stacking energy: -101.563 Base-Backbone interact. energy: -0.684 local terms energy: -106.588656 where: bonds (distance) C4'-P energy: -18.446 bonds (distance) P-C4' energy: -27.311 flat angles C4'-P-C4' energy: -24.958 flat angles P-C4'-P energy: -13.336 tors. eta vs tors. theta energy: -22.539 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -335.134660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.134660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.565170 (E_RNA) where: Base-Base interactions energy: -223.216 where: short stacking energy: -94.019 Base-Backbone interact. energy: -1.279 local terms energy: -111.070659 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -25.323 flat angles P-C4'-P energy: -18.991 tors. eta vs tors. theta energy: -19.916 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -301.303236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.303236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.182860 (E_RNA) where: Base-Base interactions energy: -208.774 where: short stacking energy: -88.875 Base-Backbone interact. energy: -1.721 local terms energy: -99.608863 where: bonds (distance) C4'-P energy: -16.953 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -27.611 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: -15.723 Dist. restrs. and SS energy: 7.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.921 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -268.753802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.753802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.187128 (E_RNA) where: Base-Base interactions energy: -185.156 where: short stacking energy: -74.553 Base-Backbone interact. energy: -0.082 local terms energy: -92.949033 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -28.109 flat angles C4'-P-C4' energy: -20.887 flat angles P-C4'-P energy: -9.923 tors. eta vs tors. theta energy: -11.713 Dist. restrs. and SS energy: 9.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -272.495666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.495666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.531951 (E_RNA) where: Base-Base interactions energy: -186.820 where: short stacking energy: -78.196 Base-Backbone interact. energy: -0.171 local terms energy: -96.540284 where: bonds (distance) C4'-P energy: -21.011 bonds (distance) P-C4' energy: -16.019 flat angles C4'-P-C4' energy: -24.644 flat angles P-C4'-P energy: -15.698 tors. eta vs tors. theta energy: -19.169 Dist. restrs. and SS energy: 11.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -254.200093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.200093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.980921 (E_RNA) where: Base-Base interactions energy: -176.856 where: short stacking energy: -73.601 Base-Backbone interact. energy: 1.988 local terms energy: -81.413242 where: bonds (distance) C4'-P energy: -17.131 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -15.225 flat angles P-C4'-P energy: -16.415 tors. eta vs tors. theta energy: -7.073 Dist. restrs. and SS energy: 1.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -390.192523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.192523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.639176 (E_RNA) where: Base-Base interactions energy: -258.388 where: short stacking energy: -118.330 Base-Backbone interact. energy: -0.206 local terms energy: -132.044964 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -28.568 flat angles C4'-P-C4' energy: -26.375 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -29.441 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -366.804699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.804699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.959675 (E_RNA) where: Base-Base interactions energy: -249.300 where: short stacking energy: -108.026 Base-Backbone interact. energy: -0.251 local terms energy: -117.409290 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -29.682 flat angles C4'-P-C4' energy: -20.727 flat angles P-C4'-P energy: -16.728 tors. eta vs tors. theta energy: -27.668 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -339.729633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.729633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.883866 (E_RNA) where: Base-Base interactions energy: -236.075 where: short stacking energy: -92.904 Base-Backbone interact. energy: -0.380 local terms energy: -103.428980 where: bonds (distance) C4'-P energy: -19.803 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -24.865 flat angles P-C4'-P energy: -17.162 tors. eta vs tors. theta energy: -17.905 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -354.298302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.298302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.349337 (E_RNA) where: Base-Base interactions energy: -247.255 where: short stacking energy: -96.929 Base-Backbone interact. energy: 0.315 local terms energy: -107.409421 where: bonds (distance) C4'-P energy: -17.093 bonds (distance) P-C4' energy: -25.964 flat angles C4'-P-C4' energy: -23.191 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -20.614 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -360.944266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.944266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.022266 (E_RNA) where: Base-Base interactions energy: -247.132 where: short stacking energy: -113.374 Base-Backbone interact. energy: -1.092 local terms energy: -112.798247 where: bonds (distance) C4'-P energy: -23.206 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -22.429 flat angles P-C4'-P energy: -15.953 tors. eta vs tors. theta energy: -27.369 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -335.758023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.758023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.005868 (E_RNA) where: Base-Base interactions energy: -225.045 where: short stacking energy: -94.790 Base-Backbone interact. energy: -0.488 local terms energy: -110.472982 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -25.894 flat angles C4'-P-C4' energy: -22.990 flat angles P-C4'-P energy: -17.887 tors. eta vs tors. theta energy: -21.855 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -299.746032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.746032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.247447 (E_RNA) where: Base-Base interactions energy: -213.427 where: short stacking energy: -98.911 Base-Backbone interact. energy: -0.521 local terms energy: -94.298979 where: bonds (distance) C4'-P energy: -28.310 bonds (distance) P-C4' energy: -14.108 flat angles C4'-P-C4' energy: -23.335 flat angles P-C4'-P energy: -5.480 tors. eta vs tors. theta energy: -23.066 Dist. restrs. and SS energy: 8.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -273.969902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.969902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.076194 (E_RNA) where: Base-Base interactions energy: -187.150 where: short stacking energy: -81.909 Base-Backbone interact. energy: -1.412 local terms energy: -91.514161 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -23.534 flat angles C4'-P-C4' energy: -18.643 flat angles P-C4'-P energy: -12.161 tors. eta vs tors. theta energy: -13.275 Dist. restrs. and SS energy: 6.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -274.491143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.491143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.385135 (E_RNA) where: Base-Base interactions energy: -193.961 where: short stacking energy: -87.177 Base-Backbone interact. energy: -0.261 local terms energy: -87.163165 where: bonds (distance) C4'-P energy: -12.293 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -18.942 flat angles P-C4'-P energy: -15.540 tors. eta vs tors. theta energy: -17.188 Dist. restrs. and SS energy: 6.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -243.519469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.519469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.652767 (E_RNA) where: Base-Base interactions energy: -159.418 where: short stacking energy: -61.707 Base-Backbone interact. energy: -0.662 local terms energy: -84.938596 where: bonds (distance) C4'-P energy: -19.860 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -22.576 flat angles P-C4'-P energy: -12.547 tors. eta vs tors. theta energy: -6.471 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -378.084231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.084231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.296357 (E_RNA) where: Base-Base interactions energy: -257.174 where: short stacking energy: -110.509 Base-Backbone interact. energy: -0.551 local terms energy: -120.571880 where: bonds (distance) C4'-P energy: -29.739 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -28.787 flat angles P-C4'-P energy: -13.203 tors. eta vs tors. theta energy: -22.229 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -376.355139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.355139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.548079 (E_RNA) where: Base-Base interactions energy: -248.827 where: short stacking energy: -102.826 Base-Backbone interact. energy: 0.165 local terms energy: -127.886734 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -19.556 tors. eta vs tors. theta energy: -28.565 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -359.648841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.648841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.793024 (E_RNA) where: Base-Base interactions energy: -244.676 where: short stacking energy: -96.843 Base-Backbone interact. energy: -1.571 local terms energy: -113.545189 where: bonds (distance) C4'-P energy: -21.562 bonds (distance) P-C4' energy: -27.890 flat angles C4'-P-C4' energy: -26.482 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -19.380 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -353.312307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.312307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.402596 (E_RNA) where: Base-Base interactions energy: -241.451 where: short stacking energy: -104.966 Base-Backbone interact. energy: -0.198 local terms energy: -111.753155 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -16.346 flat angles C4'-P-C4' energy: -26.870 flat angles P-C4'-P energy: -18.569 tors. eta vs tors. theta energy: -23.746 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -354.903782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.903782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.079433 (E_RNA) where: Base-Base interactions energy: -233.026 where: short stacking energy: -101.770 Base-Backbone interact. energy: -0.710 local terms energy: -121.344063 where: bonds (distance) C4'-P energy: -20.436 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -28.975 flat angles P-C4'-P energy: -18.121 tors. eta vs tors. theta energy: -24.351 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -319.752278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.752278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.780465 (E_RNA) where: Base-Base interactions energy: -230.490 where: short stacking energy: -91.835 Base-Backbone interact. energy: -0.312 local terms energy: -88.978730 where: bonds (distance) C4'-P energy: -13.416 bonds (distance) P-C4' energy: -24.034 flat angles C4'-P-C4' energy: -25.119 flat angles P-C4'-P energy: -6.178 tors. eta vs tors. theta energy: -20.231 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -289.019191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.019191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.984213 (E_RNA) where: Base-Base interactions energy: -190.604 where: short stacking energy: -87.022 Base-Backbone interact. energy: -0.297 local terms energy: -107.083636 where: bonds (distance) C4'-P energy: -20.500 bonds (distance) P-C4' energy: -20.969 flat angles C4'-P-C4' energy: -25.450 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: -20.743 Dist. restrs. and SS energy: 8.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -278.078423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.078423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.844475 (E_RNA) where: Base-Base interactions energy: -194.128 where: short stacking energy: -79.009 Base-Backbone interact. energy: -0.984 local terms energy: -89.733066 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -28.880 flat angles C4'-P-C4' energy: -18.337 flat angles P-C4'-P energy: -8.990 tors. eta vs tors. theta energy: -13.329 Dist. restrs. and SS energy: 6.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -269.036638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.036638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.613874 (E_RNA) where: Base-Base interactions energy: -184.081 where: short stacking energy: -86.439 Base-Backbone interact. energy: -0.145 local terms energy: -92.387913 where: bonds (distance) C4'-P energy: -14.069 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -20.319 flat angles P-C4'-P energy: -16.438 tors. eta vs tors. theta energy: -15.293 Dist. restrs. and SS energy: 7.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -264.144796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.144796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.967156 (E_RNA) where: Base-Base interactions energy: -182.420 where: short stacking energy: -63.040 Base-Backbone interact. energy: 1.051 local terms energy: -83.598293 where: bonds (distance) C4'-P energy: -20.319 bonds (distance) P-C4' energy: -21.825 flat angles C4'-P-C4' energy: -25.475 flat angles P-C4'-P energy: -11.863 tors. eta vs tors. theta energy: -4.116 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -389.235044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.235044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.443016 (E_RNA) where: Base-Base interactions energy: -260.322 where: short stacking energy: -122.157 Base-Backbone interact. energy: 0.600 local terms energy: -129.721117 where: bonds (distance) C4'-P energy: -28.326 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -27.519 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -30.197 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -374.281373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.281373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.378263 (E_RNA) where: Base-Base interactions energy: -258.653 where: short stacking energy: -111.032 Base-Backbone interact. energy: -0.477 local terms energy: -115.248470 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -23.031 flat angles C4'-P-C4' energy: -22.770 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -21.136 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -361.924369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.924369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.187507 (E_RNA) where: Base-Base interactions energy: -238.561 where: short stacking energy: -101.567 Base-Backbone interact. energy: -0.314 local terms energy: -123.312201 where: bonds (distance) C4'-P energy: -25.359 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -23.255 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -24.361 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -364.150903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.150903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.266854 (E_RNA) where: Base-Base interactions energy: -250.265 where: short stacking energy: -112.313 Base-Backbone interact. energy: -0.811 local terms energy: -113.190849 where: bonds (distance) C4'-P energy: -26.308 bonds (distance) P-C4' energy: -27.013 flat angles C4'-P-C4' energy: -24.790 flat angles P-C4'-P energy: -11.839 tors. eta vs tors. theta energy: -23.241 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -340.219851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.219851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.230014 (E_RNA) where: Base-Base interactions energy: -239.443 where: short stacking energy: -103.723 Base-Backbone interact. energy: -0.099 local terms energy: -100.688684 where: bonds (distance) C4'-P energy: -19.376 bonds (distance) P-C4' energy: -16.360 flat angles C4'-P-C4' energy: -24.873 flat angles P-C4'-P energy: -17.327 tors. eta vs tors. theta energy: -22.754 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -325.528212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.528212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.601078 (E_RNA) where: Base-Base interactions energy: -222.952 where: short stacking energy: -84.902 Base-Backbone interact. energy: -0.085 local terms energy: -102.564076 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -22.687 flat angles C4'-P-C4' energy: -27.202 flat angles P-C4'-P energy: -12.066 tors. eta vs tors. theta energy: -14.924 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -294.431845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.431845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.846687 (E_RNA) where: Base-Base interactions energy: -203.179 where: short stacking energy: -85.610 Base-Backbone interact. energy: -0.192 local terms energy: -99.475676 where: bonds (distance) C4'-P energy: -24.614 bonds (distance) P-C4' energy: -19.084 flat angles C4'-P-C4' energy: -22.187 flat angles P-C4'-P energy: -16.310 tors. eta vs tors. theta energy: -17.281 Dist. restrs. and SS energy: 8.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -254.706476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.706476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.272397 (E_RNA) where: Base-Base interactions energy: -177.897 where: short stacking energy: -73.078 Base-Backbone interact. energy: -0.755 local terms energy: -82.620648 where: bonds (distance) C4'-P energy: -10.057 bonds (distance) P-C4' energy: -22.425 flat angles C4'-P-C4' energy: -21.387 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -10.690 Dist. restrs. and SS energy: 6.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -297.911414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.911414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.967459 (E_RNA) where: Base-Base interactions energy: -205.807 where: short stacking energy: -73.949 Base-Backbone interact. energy: -0.615 local terms energy: -101.137783 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -24.963 flat angles C4'-P-C4' energy: -29.227 flat angles P-C4'-P energy: -10.590 tors. eta vs tors. theta energy: -15.282 Dist. restrs. and SS energy: 8.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.592 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -257.695506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.695506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.771121 (E_RNA) where: Base-Base interactions energy: -170.480 where: short stacking energy: -67.230 Base-Backbone interact. energy: -1.209 local terms energy: -89.082319 where: bonds (distance) C4'-P energy: -17.559 bonds (distance) P-C4' energy: -25.266 flat angles C4'-P-C4' energy: -23.150 flat angles P-C4'-P energy: -15.973 tors. eta vs tors. theta energy: -7.135 Dist. restrs. and SS energy: 3.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -369.738391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.738391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.796027 (E_RNA) where: Base-Base interactions energy: -251.438 where: short stacking energy: -102.850 Base-Backbone interact. energy: -1.318 local terms energy: -117.040076 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -19.853 tors. eta vs tors. theta energy: -20.172 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -383.731492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.731492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.866273 (E_RNA) where: Base-Base interactions energy: -263.191 where: short stacking energy: -120.181 Base-Backbone interact. energy: -0.503 local terms energy: -120.172580 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -28.181 flat angles C4'-P-C4' energy: -24.798 flat angles P-C4'-P energy: -16.973 tors. eta vs tors. theta energy: -28.109 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -366.432294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.432294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.547191 (E_RNA) where: Base-Base interactions energy: -248.302 where: short stacking energy: -109.244 Base-Backbone interact. energy: 0.515 local terms energy: -118.759582 where: bonds (distance) C4'-P energy: -23.795 bonds (distance) P-C4' energy: -22.324 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -18.226 tors. eta vs tors. theta energy: -26.969 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -359.211509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.211509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.472262 (E_RNA) where: Base-Base interactions energy: -254.395 where: short stacking energy: -118.188 Base-Backbone interact. energy: -0.333 local terms energy: -104.744537 where: bonds (distance) C4'-P energy: -16.811 bonds (distance) P-C4' energy: -17.671 flat angles C4'-P-C4' energy: -23.356 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -27.657 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -346.772301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.772301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.853077 (E_RNA) where: Base-Base interactions energy: -228.166 where: short stacking energy: -100.759 Base-Backbone interact. energy: -1.832 local terms energy: -116.855256 where: bonds (distance) C4'-P energy: -25.144 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -24.804 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -21.910 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -339.325735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.325735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.659412 (E_RNA) where: Base-Base interactions energy: -232.904 where: short stacking energy: -103.609 Base-Backbone interact. energy: -0.065 local terms energy: -106.690120 where: bonds (distance) C4'-P energy: -20.217 bonds (distance) P-C4' energy: -19.742 flat angles C4'-P-C4' energy: -27.659 flat angles P-C4'-P energy: -15.689 tors. eta vs tors. theta energy: -23.383 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -253.881726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.881726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.797493 (E_RNA) where: Base-Base interactions energy: -180.372 where: short stacking energy: -79.256 Base-Backbone interact. energy: 4.619 local terms energy: -86.044663 where: bonds (distance) C4'-P energy: -18.514 bonds (distance) P-C4' energy: -20.564 flat angles C4'-P-C4' energy: -16.986 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -11.726 Dist. restrs. and SS energy: 7.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -278.019234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.019234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.547307 (E_RNA) where: Base-Base interactions energy: -192.943 where: short stacking energy: -82.690 Base-Backbone interact. energy: -0.826 local terms energy: -89.778249 where: bonds (distance) C4'-P energy: -20.055 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -19.696 flat angles P-C4'-P energy: -15.917 tors. eta vs tors. theta energy: -12.146 Dist. restrs. and SS energy: 5.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -285.507810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.507810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.661925 (E_RNA) where: Base-Base interactions energy: -209.659 where: short stacking energy: -86.834 Base-Backbone interact. energy: 0.648 local terms energy: -83.650971 where: bonds (distance) C4'-P energy: -17.550 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -11.923 flat angles P-C4'-P energy: -10.881 tors. eta vs tors. theta energy: -15.674 Dist. restrs. and SS energy: 7.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -235.525204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.525204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.549377 (E_RNA) where: Base-Base interactions energy: -171.686 where: short stacking energy: -70.699 Base-Backbone interact. energy: -0.319 local terms energy: -67.544544 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -12.531 flat angles P-C4'-P energy: -4.403 tors. eta vs tors. theta energy: -5.873 Dist. restrs. and SS energy: 4.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -378.405695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.405695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.541327 (E_RNA) where: Base-Base interactions energy: -250.070 where: short stacking energy: -103.344 Base-Backbone interact. energy: -1.037 local terms energy: -127.433765 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -31.478 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -19.322 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -365.506736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.506736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.667535 (E_RNA) where: Base-Base interactions energy: -246.160 where: short stacking energy: -107.885 Base-Backbone interact. energy: -0.439 local terms energy: -119.068424 where: bonds (distance) C4'-P energy: -20.913 bonds (distance) P-C4' energy: -29.118 flat angles C4'-P-C4' energy: -26.623 flat angles P-C4'-P energy: -14.689 tors. eta vs tors. theta energy: -27.727 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -373.644286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.644286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.862229 (E_RNA) where: Base-Base interactions energy: -255.604 where: short stacking energy: -120.920 Base-Backbone interact. energy: -1.041 local terms energy: -117.217822 where: bonds (distance) C4'-P energy: -20.233 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -22.576 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: -30.207 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -345.176514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.176514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.477376 (E_RNA) where: Base-Base interactions energy: -237.309 where: short stacking energy: -98.628 Base-Backbone interact. energy: -0.812 local terms energy: -107.356321 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -22.971 flat angles P-C4'-P energy: -14.540 tors. eta vs tors. theta energy: -19.864 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -343.063197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.063197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.304379 (E_RNA) where: Base-Base interactions energy: -227.794 where: short stacking energy: -92.499 Base-Backbone interact. energy: -0.784 local terms energy: -114.726151 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: -18.087 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -346.534029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.534029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.886862 (E_RNA) where: Base-Base interactions energy: -234.973 where: short stacking energy: -101.306 Base-Backbone interact. energy: -0.190 local terms energy: -111.723502 where: bonds (distance) C4'-P energy: -21.770 bonds (distance) P-C4' energy: -22.576 flat angles C4'-P-C4' energy: -23.373 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -21.412 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -271.572418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.572418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.317935 (E_RNA) where: Base-Base interactions energy: -189.520 where: short stacking energy: -80.151 Base-Backbone interact. energy: 2.107 local terms energy: -91.904776 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -23.865 flat angles C4'-P-C4' energy: -20.301 flat angles P-C4'-P energy: -17.904 tors. eta vs tors. theta energy: -6.341 Dist. restrs. and SS energy: 7.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -312.544986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.544986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.297699 (E_RNA) where: Base-Base interactions energy: -215.698 where: short stacking energy: -94.300 Base-Backbone interact. energy: -0.534 local terms energy: -103.594951 where: bonds (distance) C4'-P energy: -20.542 bonds (distance) P-C4' energy: -16.734 flat angles C4'-P-C4' energy: -25.393 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -21.517 Dist. restrs. and SS energy: 6.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -278.248518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.248518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.573766 (E_RNA) where: Base-Base interactions energy: -185.110 where: short stacking energy: -86.084 Base-Backbone interact. energy: -0.651 local terms energy: -99.813028 where: bonds (distance) C4'-P energy: -15.386 bonds (distance) P-C4' energy: -29.227 flat angles C4'-P-C4' energy: -22.514 flat angles P-C4'-P energy: -15.885 tors. eta vs tors. theta energy: -16.801 Dist. restrs. and SS energy: 7.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -234.218426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.218426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.739922 (E_RNA) where: Base-Base interactions energy: -153.996 where: short stacking energy: -65.458 Base-Backbone interact. energy: -0.470 local terms energy: -83.273769 where: bonds (distance) C4'-P energy: -18.022 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -25.284 flat angles P-C4'-P energy: -10.485 tors. eta vs tors. theta energy: -6.198 Dist. restrs. and SS energy: 3.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -381.059066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.059066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.136821 (E_RNA) where: Base-Base interactions energy: -252.040 where: short stacking energy: -114.282 Base-Backbone interact. energy: -0.098 local terms energy: -128.999052 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -29.101 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -369.994765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.994765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.065955 (E_RNA) where: Base-Base interactions energy: -249.609 where: short stacking energy: -106.002 Base-Backbone interact. energy: -0.351 local terms energy: -120.105902 where: bonds (distance) C4'-P energy: -23.302 bonds (distance) P-C4' energy: -24.421 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -23.390 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -377.808817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.808817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.884570 (E_RNA) where: Base-Base interactions energy: -253.877 where: short stacking energy: -114.962 Base-Backbone interact. energy: -0.405 local terms energy: -123.602197 where: bonds (distance) C4'-P energy: -26.596 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -24.886 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -28.080 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -347.411471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.411471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.441413 (E_RNA) where: Base-Base interactions energy: -240.316 where: short stacking energy: -101.472 Base-Backbone interact. energy: -0.328 local terms energy: -106.797243 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -23.452 flat angles C4'-P-C4' energy: -27.384 flat angles P-C4'-P energy: -12.779 tors. eta vs tors. theta energy: -21.357 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -339.561120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.561120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.699602 (E_RNA) where: Base-Base interactions energy: -232.341 where: short stacking energy: -102.197 Base-Backbone interact. energy: -0.929 local terms energy: -106.430006 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -23.899 flat angles C4'-P-C4' energy: -21.448 flat angles P-C4'-P energy: -12.040 tors. eta vs tors. theta energy: -23.908 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -322.619557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.619557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.860193 (E_RNA) where: Base-Base interactions energy: -226.574 where: short stacking energy: -95.760 Base-Backbone interact. energy: -1.769 local terms energy: -94.516721 where: bonds (distance) C4'-P energy: -19.164 bonds (distance) P-C4' energy: -28.019 flat angles C4'-P-C4' energy: -18.051 flat angles P-C4'-P energy: -12.652 tors. eta vs tors. theta energy: -16.630 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -315.930940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.930940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.939817 (E_RNA) where: Base-Base interactions energy: -210.020 where: short stacking energy: -94.197 Base-Backbone interact. energy: -0.080 local terms energy: -113.839485 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -25.709 flat angles P-C4'-P energy: -16.151 tors. eta vs tors. theta energy: -21.927 Dist. restrs. and SS energy: 8.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -282.893167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.893167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.969062 (E_RNA) where: Base-Base interactions energy: -189.655 where: short stacking energy: -84.958 Base-Backbone interact. energy: -0.215 local terms energy: -100.099489 where: bonds (distance) C4'-P energy: -22.039 bonds (distance) P-C4' energy: -21.203 flat angles C4'-P-C4' energy: -24.121 flat angles P-C4'-P energy: -11.507 tors. eta vs tors. theta energy: -21.229 Dist. restrs. and SS energy: 7.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -265.179403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.179403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.784306 (E_RNA) where: Base-Base interactions energy: -182.333 where: short stacking energy: -77.884 Base-Backbone interact. energy: -1.197 local terms energy: -97.254545 where: bonds (distance) C4'-P energy: -17.766 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -23.251 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -11.774 Dist. restrs. and SS energy: 15.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -221.332786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.332786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.013163 (E_RNA) where: Base-Base interactions energy: -145.581 where: short stacking energy: -56.162 Base-Backbone interact. energy: -0.399 local terms energy: -78.033507 where: bonds (distance) C4'-P energy: -21.464 bonds (distance) P-C4' energy: -24.598 flat angles C4'-P-C4' energy: -14.922 flat angles P-C4'-P energy: -9.438 tors. eta vs tors. theta energy: -7.611 Dist. restrs. and SS energy: 2.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -387.348218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.348218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.404627 (E_RNA) where: Base-Base interactions energy: -246.112 where: short stacking energy: -107.427 Base-Backbone interact. energy: -0.156 local terms energy: -141.136366 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -29.740 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -31.933 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -386.316815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.316815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.436999 (E_RNA) where: Base-Base interactions energy: -250.845 where: short stacking energy: -107.738 Base-Backbone interact. energy: -1.210 local terms energy: -134.381937 where: bonds (distance) C4'-P energy: -21.371 bonds (distance) P-C4' energy: -30.912 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -28.324 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -376.344578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.344578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.383002 (E_RNA) where: Base-Base interactions energy: -258.203 where: short stacking energy: -113.641 Base-Backbone interact. energy: -0.471 local terms energy: -117.708963 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -25.279 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -23.204 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -355.503381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.503381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.588408 (E_RNA) where: Base-Base interactions energy: -247.839 where: short stacking energy: -108.270 Base-Backbone interact. energy: -0.550 local terms energy: -107.199757 where: bonds (distance) C4'-P energy: -19.034 bonds (distance) P-C4' energy: -25.882 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -8.438 tors. eta vs tors. theta energy: -23.398 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -350.319814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.319814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.437521 (E_RNA) where: Base-Base interactions energy: -232.726 where: short stacking energy: -99.807 Base-Backbone interact. energy: -0.336 local terms energy: -117.375299 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -28.326 flat angles P-C4'-P energy: -17.644 tors. eta vs tors. theta energy: -25.417 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -327.865289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.865289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.968687 (E_RNA) where: Base-Base interactions energy: -227.506 where: short stacking energy: -97.710 Base-Backbone interact. energy: -0.366 local terms energy: -100.096265 where: bonds (distance) C4'-P energy: -20.682 bonds (distance) P-C4' energy: -21.428 flat angles C4'-P-C4' energy: -25.645 flat angles P-C4'-P energy: -14.905 tors. eta vs tors. theta energy: -17.435 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -300.809279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.809279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.911909 (E_RNA) where: Base-Base interactions energy: -206.721 where: short stacking energy: -78.915 Base-Backbone interact. energy: 1.700 local terms energy: -103.159174 where: bonds (distance) C4'-P energy: -27.532 bonds (distance) P-C4' energy: -27.256 flat angles C4'-P-C4' energy: -22.147 flat angles P-C4'-P energy: -13.100 tors. eta vs tors. theta energy: -13.125 Dist. restrs. and SS energy: 7.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -282.163005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.163005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.617337 (E_RNA) where: Base-Base interactions energy: -200.542 where: short stacking energy: -95.763 Base-Backbone interact. energy: -0.266 local terms energy: -91.809780 where: bonds (distance) C4'-P energy: -12.108 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -16.984 flat angles P-C4'-P energy: -16.488 tors. eta vs tors. theta energy: -19.891 Dist. restrs. and SS energy: 10.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -256.793945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.793945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.734412 (E_RNA) where: Base-Base interactions energy: -178.287 where: short stacking energy: -82.943 Base-Backbone interact. energy: -0.417 local terms energy: -84.030142 where: bonds (distance) C4'-P energy: -13.489 bonds (distance) P-C4' energy: -24.656 flat angles C4'-P-C4' energy: -23.832 flat angles P-C4'-P energy: -13.192 tors. eta vs tors. theta energy: -8.861 Dist. restrs. and SS energy: 5.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -225.741238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.741238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.957053 (E_RNA) where: Base-Base interactions energy: -156.952 where: short stacking energy: -62.432 Base-Backbone interact. energy: -0.771 local terms energy: -70.108422 where: bonds (distance) C4'-P energy: -15.144 bonds (distance) P-C4' energy: -16.285 flat angles C4'-P-C4' energy: -17.418 flat angles P-C4'-P energy: -7.636 tors. eta vs tors. theta energy: -13.627 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.875 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -385.091994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.091994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.124100 (E_RNA) where: Base-Base interactions energy: -261.349 where: short stacking energy: -120.163 Base-Backbone interact. energy: -0.631 local terms energy: -123.144328 where: bonds (distance) C4'-P energy: -18.362 bonds (distance) P-C4' energy: -30.117 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -23.996 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -377.880739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.880739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.001413 (E_RNA) where: Base-Base interactions energy: -251.501 where: short stacking energy: -118.788 Base-Backbone interact. energy: -0.643 local terms energy: -125.857117 where: bonds (distance) C4'-P energy: -17.566 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -32.809 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -347.360416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.360416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.566042 (E_RNA) where: Base-Base interactions energy: -237.421 where: short stacking energy: -101.799 Base-Backbone interact. energy: -0.398 local terms energy: -109.747430 where: bonds (distance) C4'-P energy: -28.169 bonds (distance) P-C4' energy: -17.949 flat angles C4'-P-C4' energy: -22.622 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: -21.642 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -378.046161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.046161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.116572 (E_RNA) where: Base-Base interactions energy: -254.724 where: short stacking energy: -107.913 Base-Backbone interact. energy: -0.342 local terms energy: -123.050613 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -29.866 flat angles C4'-P-C4' energy: -27.404 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -23.059 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -342.718891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.718891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.897298 (E_RNA) where: Base-Base interactions energy: -224.238 where: short stacking energy: -89.863 Base-Backbone interact. energy: -0.472 local terms energy: -118.187459 where: bonds (distance) C4'-P energy: -26.108 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -25.106 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -21.090 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -320.558894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.558894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.559932 (E_RNA) where: Base-Base interactions energy: -218.814 where: short stacking energy: -84.723 Base-Backbone interact. energy: -0.355 local terms energy: -101.391156 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -24.312 flat angles C4'-P-C4' energy: -26.860 flat angles P-C4'-P energy: -8.036 tors. eta vs tors. theta energy: -17.388 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -279.281372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.281372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.598823 (E_RNA) where: Base-Base interactions energy: -198.562 where: short stacking energy: -88.338 Base-Backbone interact. energy: 6.510 local terms energy: -95.547202 where: bonds (distance) C4'-P energy: -15.036 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -22.706 flat angles P-C4'-P energy: -14.246 tors. eta vs tors. theta energy: -18.872 Dist. restrs. and SS energy: 8.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -288.777301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.777301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.042392 (E_RNA) where: Base-Base interactions energy: -196.332 where: short stacking energy: -77.940 Base-Backbone interact. energy: -0.312 local terms energy: -99.398481 where: bonds (distance) C4'-P energy: -18.506 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -23.256 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -15.394 Dist. restrs. and SS energy: 7.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -241.781016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.781016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.445912 (E_RNA) where: Base-Base interactions energy: -161.876 where: short stacking energy: -67.733 Base-Backbone interact. energy: 0.226 local terms energy: -81.796535 where: bonds (distance) C4'-P energy: -16.052 bonds (distance) P-C4' energy: -20.526 flat angles C4'-P-C4' energy: -17.755 flat angles P-C4'-P energy: -12.783 tors. eta vs tors. theta energy: -14.680 Dist. restrs. and SS energy: 1.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -261.124731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.124731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.391907 (E_RNA) where: Base-Base interactions energy: -170.412 where: short stacking energy: -76.389 Base-Backbone interact. energy: 0.374 local terms energy: -100.354603 where: bonds (distance) C4'-P energy: -21.810 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -21.638 flat angles P-C4'-P energy: -14.776 tors. eta vs tors. theta energy: -19.376 Dist. restrs. and SS energy: 9.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -381.935854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.935854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.006122 (E_RNA) where: Base-Base interactions energy: -255.381 where: short stacking energy: -102.783 Base-Backbone interact. energy: -0.822 local terms energy: -125.803075 where: bonds (distance) C4'-P energy: -28.927 bonds (distance) P-C4' energy: -29.778 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -13.856 tors. eta vs tors. theta energy: -26.162 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -364.178851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.178851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.287862 (E_RNA) where: Base-Base interactions energy: -247.174 where: short stacking energy: -104.700 Base-Backbone interact. energy: -0.298 local terms energy: -116.814903 where: bonds (distance) C4'-P energy: -21.116 bonds (distance) P-C4' energy: -29.126 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -12.832 tors. eta vs tors. theta energy: -22.983 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -366.493167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.493167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.915453 (E_RNA) where: Base-Base interactions energy: -239.305 where: short stacking energy: -114.302 Base-Backbone interact. energy: -0.206 local terms energy: -127.405277 where: bonds (distance) C4'-P energy: -28.726 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -26.843 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -23.958 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -372.069632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.069632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.157146 (E_RNA) where: Base-Base interactions energy: -256.557 where: short stacking energy: -112.053 Base-Backbone interact. energy: -0.249 local terms energy: -115.351458 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -30.385 flat angles C4'-P-C4' energy: -15.933 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: -26.075 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -345.071316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.071316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.157241 (E_RNA) where: Base-Base interactions energy: -237.036 where: short stacking energy: -99.277 Base-Backbone interact. energy: -1.235 local terms energy: -106.885939 where: bonds (distance) C4'-P energy: -17.698 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -22.002 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -21.362 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -282.203129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.203129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.072273 (E_RNA) where: Base-Base interactions energy: -182.255 where: short stacking energy: -84.278 Base-Backbone interact. energy: 0.907 local terms energy: -111.724614 where: bonds (distance) C4'-P energy: -26.742 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -23.270 flat angles P-C4'-P energy: -18.460 tors. eta vs tors. theta energy: -15.339 Dist. restrs. and SS energy: 10.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -320.942958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.942958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.157201 (E_RNA) where: Base-Base interactions energy: -227.256 where: short stacking energy: -87.413 Base-Backbone interact. energy: 0.888 local terms energy: -94.789836 where: bonds (distance) C4'-P energy: -18.274 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -18.425 flat angles P-C4'-P energy: -13.802 tors. eta vs tors. theta energy: -18.682 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -288.953641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.953641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.868719 (E_RNA) where: Base-Base interactions energy: -197.632 where: short stacking energy: -76.224 Base-Backbone interact. energy: 0.627 local terms energy: -98.752279 where: bonds (distance) C4'-P energy: -19.223 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -24.186 flat angles P-C4'-P energy: -14.193 tors. eta vs tors. theta energy: -15.780 Dist. restrs. and SS energy: 5.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.889 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -258.245908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.245908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.330922 (E_RNA) where: Base-Base interactions energy: -177.565 where: short stacking energy: -69.856 Base-Backbone interact. energy: 1.805 local terms energy: -86.859941 where: bonds (distance) C4'-P energy: -17.091 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -22.956 flat angles P-C4'-P energy: -14.024 tors. eta vs tors. theta energy: -6.845 Dist. restrs. and SS energy: 3.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.288 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -263.988118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.988118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.041556 (E_RNA) where: Base-Base interactions energy: -175.565 where: short stacking energy: -78.715 Base-Backbone interact. energy: -0.064 local terms energy: -96.412258 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -20.767 flat angles C4'-P-C4' energy: -19.975 flat angles P-C4'-P energy: -18.051 tors. eta vs tors. theta energy: -16.456 Dist. restrs. and SS energy: 8.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -378.234982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.234982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.284215 (E_RNA) where: Base-Base interactions energy: -254.364 where: short stacking energy: -120.569 Base-Backbone interact. energy: -0.333 local terms energy: -123.587372 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -14.819 tors. eta vs tors. theta energy: -25.901 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -391.456530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.456530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.469505 (E_RNA) where: Base-Base interactions energy: -260.706 where: short stacking energy: -115.628 Base-Backbone interact. energy: 0.485 local terms energy: -131.247948 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -31.844 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -363.853203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.853203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.873455 (E_RNA) where: Base-Base interactions energy: -252.854 where: short stacking energy: -104.250 Base-Backbone interact. energy: -0.228 local terms energy: -110.792266 where: bonds (distance) C4'-P energy: -18.273 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -17.156 tors. eta vs tors. theta energy: -18.567 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -344.518650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.518650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.787192 (E_RNA) where: Base-Base interactions energy: -231.396 where: short stacking energy: -100.650 Base-Backbone interact. energy: 0.492 local terms energy: -113.883993 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -29.129 flat angles C4'-P-C4' energy: -26.051 flat angles P-C4'-P energy: -9.832 tors. eta vs tors. theta energy: -21.623 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -354.433157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.433157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.471475 (E_RNA) where: Base-Base interactions energy: -241.983 where: short stacking energy: -108.505 Base-Backbone interact. energy: -0.143 local terms energy: -112.346118 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -15.785 tors. eta vs tors. theta energy: -22.832 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -290.950658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.950658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.573467 (E_RNA) where: Base-Base interactions energy: -195.140 where: short stacking energy: -86.185 Base-Backbone interact. energy: -0.102 local terms energy: -104.331140 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -21.817 flat angles C4'-P-C4' energy: -25.873 flat angles P-C4'-P energy: -11.565 tors. eta vs tors. theta energy: -19.893 Dist. restrs. and SS energy: 8.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -319.457540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.457540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.567482 (E_RNA) where: Base-Base interactions energy: -222.491 where: short stacking energy: -93.632 Base-Backbone interact. energy: 0.100 local terms energy: -97.175928 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -25.249 flat angles P-C4'-P energy: -9.580 tors. eta vs tors. theta energy: -17.797 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -270.470557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.470557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.207013 (E_RNA) where: Base-Base interactions energy: -186.991 where: short stacking energy: -76.902 Base-Backbone interact. energy: 1.731 local terms energy: -91.947435 where: bonds (distance) C4'-P energy: -13.159 bonds (distance) P-C4' energy: -23.997 flat angles C4'-P-C4' energy: -20.144 flat angles P-C4'-P energy: -12.741 tors. eta vs tors. theta energy: -21.907 Dist. restrs. and SS energy: 6.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -245.474330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.474330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.905866 (E_RNA) where: Base-Base interactions energy: -161.587 where: short stacking energy: -75.482 Base-Backbone interact. energy: 0.063 local terms energy: -87.381688 where: bonds (distance) C4'-P energy: -24.336 bonds (distance) P-C4' energy: -25.271 flat angles C4'-P-C4' energy: -20.331 flat angles P-C4'-P energy: -3.880 tors. eta vs tors. theta energy: -13.562 Dist. restrs. and SS energy: 3.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -239.715333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.715333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.719209 (E_RNA) where: Base-Base interactions energy: -172.998 where: short stacking energy: -71.272 Base-Backbone interact. energy: -0.328 local terms energy: -71.393802 where: bonds (distance) C4'-P energy: -12.313 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -18.794 flat angles P-C4'-P energy: -9.019 tors. eta vs tors. theta energy: -8.990 Dist. restrs. and SS energy: 5.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -384.114872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.114872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.406584 (E_RNA) where: Base-Base interactions energy: -255.127 where: short stacking energy: -116.036 Base-Backbone interact. energy: 1.818 local terms energy: -131.097290 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -30.280 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: -27.714 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -390.038958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.038958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.200219 (E_RNA) where: Base-Base interactions energy: -270.046 where: short stacking energy: -117.250 Base-Backbone interact. energy: -0.614 local terms energy: -119.539452 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -22.631 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -371.638287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.638287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.764858 (E_RNA) where: Base-Base interactions energy: -246.079 where: short stacking energy: -103.425 Base-Backbone interact. energy: -0.327 local terms energy: -125.359498 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -22.088 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -29.410 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -356.784488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.784488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.108629 (E_RNA) where: Base-Base interactions energy: -236.976 where: short stacking energy: -107.521 Base-Backbone interact. energy: -0.312 local terms energy: -119.820574 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -25.348 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -24.885 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -361.581477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.581477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.672512 (E_RNA) where: Base-Base interactions energy: -258.206 where: short stacking energy: -118.590 Base-Backbone interact. energy: 0.765 local terms energy: -104.231361 where: bonds (distance) C4'-P energy: -11.983 bonds (distance) P-C4' energy: -28.087 flat angles C4'-P-C4' energy: -23.209 flat angles P-C4'-P energy: -13.263 tors. eta vs tors. theta energy: -27.689 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -329.530142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.530142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.819888 (E_RNA) where: Base-Base interactions energy: -225.958 where: short stacking energy: -90.670 Base-Backbone interact. energy: -0.017 local terms energy: -103.845311 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -23.027 flat angles P-C4'-P energy: -13.719 tors. eta vs tors. theta energy: -17.776 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -279.796382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.796382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.716489 (E_RNA) where: Base-Base interactions energy: -187.497 where: short stacking energy: -82.801 Base-Backbone interact. energy: -0.247 local terms energy: -96.972812 where: bonds (distance) C4'-P energy: -15.128 bonds (distance) P-C4' energy: -15.593 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -16.242 tors. eta vs tors. theta energy: -19.713 Dist. restrs. and SS energy: 4.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -265.518558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.518558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.482157 (E_RNA) where: Base-Base interactions energy: -192.478 where: short stacking energy: -86.549 Base-Backbone interact. energy: -0.401 local terms energy: -80.624339 where: bonds (distance) C4'-P energy: -7.874 bonds (distance) P-C4' energy: -19.896 flat angles C4'-P-C4' energy: -16.847 flat angles P-C4'-P energy: -16.452 tors. eta vs tors. theta energy: -19.556 Dist. restrs. and SS energy: 7.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -258.561117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.561117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.766959 (E_RNA) where: Base-Base interactions energy: -168.224 where: short stacking energy: -75.259 Base-Backbone interact. energy: -0.255 local terms energy: -93.287924 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -18.775 flat angles C4'-P-C4' energy: -22.422 flat angles P-C4'-P energy: -15.212 tors. eta vs tors. theta energy: -15.231 Dist. restrs. and SS energy: 3.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -218.917045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.917045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.492511 (E_RNA) where: Base-Base interactions energy: -151.368 where: short stacking energy: -60.883 Base-Backbone interact. energy: -1.100 local terms energy: -72.401762 where: bonds (distance) C4'-P energy: -10.655 bonds (distance) P-C4' energy: -24.687 flat angles C4'-P-C4' energy: -15.817 flat angles P-C4'-P energy: -11.448 tors. eta vs tors. theta energy: -9.795 Dist. restrs. and SS energy: 4.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.377 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -391.957385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.957385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.996540 (E_RNA) where: Base-Base interactions energy: -276.298 where: short stacking energy: -117.398 Base-Backbone interact. energy: -1.237 local terms energy: -114.461910 where: bonds (distance) C4'-P energy: -24.614 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -25.578 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: -22.325 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -387.467988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.467988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.504345 (E_RNA) where: Base-Base interactions energy: -265.535 where: short stacking energy: -120.830 Base-Backbone interact. energy: -0.079 local terms energy: -121.890211 where: bonds (distance) C4'-P energy: -25.180 bonds (distance) P-C4' energy: -28.452 flat angles C4'-P-C4' energy: -19.924 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -27.520 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -375.013772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.013772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.087435 (E_RNA) where: Base-Base interactions energy: -250.440 where: short stacking energy: -115.895 Base-Backbone interact. energy: -0.922 local terms energy: -123.725271 where: bonds (distance) C4'-P energy: -23.976 bonds (distance) P-C4' energy: -26.387 flat angles C4'-P-C4' energy: -27.177 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -27.045 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -369.564521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.564521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.739205 (E_RNA) where: Base-Base interactions energy: -253.642 where: short stacking energy: -105.681 Base-Backbone interact. energy: 1.080 local terms energy: -117.177601 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -15.651 tors. eta vs tors. theta energy: -23.479 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -358.191593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.191593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.530570 (E_RNA) where: Base-Base interactions energy: -235.706 where: short stacking energy: -104.098 Base-Backbone interact. energy: 0.968 local terms energy: -123.793074 where: bonds (distance) C4'-P energy: -21.007 bonds (distance) P-C4' energy: -30.405 flat angles C4'-P-C4' energy: -26.793 flat angles P-C4'-P energy: -17.543 tors. eta vs tors. theta energy: -28.044 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -324.117226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.117226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.444443 (E_RNA) where: Base-Base interactions energy: -213.448 where: short stacking energy: -97.835 Base-Backbone interact. energy: 0.028 local terms energy: -111.139071 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -22.447 flat angles C4'-P-C4' energy: -20.500 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -24.156 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -287.258883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.258883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.209829 (E_RNA) where: Base-Base interactions energy: -187.832 where: short stacking energy: -79.549 Base-Backbone interact. energy: -0.374 local terms energy: -106.218761 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -23.927 flat angles P-C4'-P energy: -13.210 tors. eta vs tors. theta energy: -17.231 Dist. restrs. and SS energy: 6.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -283.394999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.394999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.470681 (E_RNA) where: Base-Base interactions energy: -190.061 where: short stacking energy: -89.413 Base-Backbone interact. energy: 1.114 local terms energy: -103.524040 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -19.877 flat angles P-C4'-P energy: -15.218 tors. eta vs tors. theta energy: -16.591 Dist. restrs. and SS energy: 9.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -244.491154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.491154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.517598 (E_RNA) where: Base-Base interactions energy: -186.792 where: short stacking energy: -73.087 Base-Backbone interact. energy: 6.038 local terms energy: -64.763614 where: bonds (distance) C4'-P energy: -20.234 bonds (distance) P-C4' energy: -17.218 flat angles C4'-P-C4' energy: -14.606 flat angles P-C4'-P energy: -1.329 tors. eta vs tors. theta energy: -11.377 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -261.777310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.777310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.749372 (E_RNA) where: Base-Base interactions energy: -179.187 where: short stacking energy: -75.164 Base-Backbone interact. energy: -0.171 local terms energy: -84.391358 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -17.425 flat angles C4'-P-C4' energy: -18.350 flat angles P-C4'-P energy: -8.306 tors. eta vs tors. theta energy: -17.135 Dist. restrs. and SS energy: 1.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -397.354432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.354432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.354889 (E_RNA) where: Base-Base interactions energy: -279.461 where: short stacking energy: -124.126 Base-Backbone interact. energy: -2.290 local terms energy: -115.603443 where: bonds (distance) C4'-P energy: -26.440 bonds (distance) P-C4' energy: -29.610 flat angles C4'-P-C4' energy: -25.211 flat angles P-C4'-P energy: -12.931 tors. eta vs tors. theta energy: -21.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -365.595588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.595588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.603285 (E_RNA) where: Base-Base interactions energy: -240.934 where: short stacking energy: -103.556 Base-Backbone interact. energy: -0.495 local terms energy: -124.174141 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -28.989 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -24.486 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -373.108562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.108562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.157573 (E_RNA) where: Base-Base interactions energy: -255.316 where: short stacking energy: -113.940 Base-Backbone interact. energy: -0.181 local terms energy: -117.660284 where: bonds (distance) C4'-P energy: -18.107 bonds (distance) P-C4' energy: -31.200 flat angles C4'-P-C4' energy: -23.979 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -25.818 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -361.638966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.638966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.813666 (E_RNA) where: Base-Base interactions energy: -232.867 where: short stacking energy: -99.630 Base-Backbone interact. energy: -0.062 local terms energy: -128.884681 where: bonds (distance) C4'-P energy: -29.216 bonds (distance) P-C4' energy: -28.035 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -21.485 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -349.166527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.166527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.369818 (E_RNA) where: Base-Base interactions energy: -248.026 where: short stacking energy: -114.751 Base-Backbone interact. energy: -0.439 local terms energy: -100.905097 where: bonds (distance) C4'-P energy: -17.740 bonds (distance) P-C4' energy: -16.764 flat angles C4'-P-C4' energy: -26.567 flat angles P-C4'-P energy: -14.121 tors. eta vs tors. theta energy: -25.713 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -336.613844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.613844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.712167 (E_RNA) where: Base-Base interactions energy: -225.849 where: short stacking energy: -91.371 Base-Backbone interact. energy: -0.598 local terms energy: -110.264850 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -24.389 flat angles C4'-P-C4' energy: -27.878 flat angles P-C4'-P energy: -10.575 tors. eta vs tors. theta energy: -23.153 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -297.834869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.834869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.263453 (E_RNA) where: Base-Base interactions energy: -194.018 where: short stacking energy: -87.663 Base-Backbone interact. energy: 0.051 local terms energy: -110.296514 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -21.305 flat angles C4'-P-C4' energy: -24.841 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -18.845 Dist. restrs. and SS energy: 6.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -254.576805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.576805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.102606 (E_RNA) where: Base-Base interactions energy: -170.657 where: short stacking energy: -72.004 Base-Backbone interact. energy: 2.249 local terms energy: -86.694550 where: bonds (distance) C4'-P energy: -17.005 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -22.601 flat angles P-C4'-P energy: -13.309 tors. eta vs tors. theta energy: -7.797 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -277.565092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.565092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.652219 (E_RNA) where: Base-Base interactions energy: -188.358 where: short stacking energy: -77.319 Base-Backbone interact. energy: -0.217 local terms energy: -97.077272 where: bonds (distance) C4'-P energy: -22.581 bonds (distance) P-C4' energy: -22.118 flat angles C4'-P-C4' energy: -26.505 flat angles P-C4'-P energy: -9.162 tors. eta vs tors. theta energy: -16.711 Dist. restrs. and SS energy: 8.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -220.316491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.316491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.568979 (E_RNA) where: Base-Base interactions energy: -150.111 where: short stacking energy: -65.317 Base-Backbone interact. energy: 0.405 local terms energy: -79.171978 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -18.009 flat angles C4'-P-C4' energy: -14.281 flat angles P-C4'-P energy: -15.103 tors. eta vs tors. theta energy: -10.874 Dist. restrs. and SS energy: 8.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -394.222290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.222290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.448635 (E_RNA) where: Base-Base interactions energy: -274.511 where: short stacking energy: -112.967 Base-Backbone interact. energy: -0.379 local terms energy: -119.559022 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -13.982 tors. eta vs tors. theta energy: -26.678 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -372.297685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.297685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.419094 (E_RNA) where: Base-Base interactions energy: -246.841 where: short stacking energy: -110.670 Base-Backbone interact. energy: -0.303 local terms energy: -125.275165 where: bonds (distance) C4'-P energy: -20.391 bonds (distance) P-C4' energy: -29.801 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -17.252 tors. eta vs tors. theta energy: -27.798 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -373.022610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.022610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.080435 (E_RNA) where: Base-Base interactions energy: -253.408 where: short stacking energy: -113.638 Base-Backbone interact. energy: -1.440 local terms energy: -118.232774 where: bonds (distance) C4'-P energy: -22.639 bonds (distance) P-C4' energy: -28.587 flat angles C4'-P-C4' energy: -26.398 flat angles P-C4'-P energy: -18.276 tors. eta vs tors. theta energy: -22.333 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -356.308086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.308086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.383960 (E_RNA) where: Base-Base interactions energy: -242.290 where: short stacking energy: -104.015 Base-Backbone interact. energy: -0.571 local terms energy: -113.522600 where: bonds (distance) C4'-P energy: -22.771 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -28.966 flat angles P-C4'-P energy: -15.086 tors. eta vs tors. theta energy: -21.499 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -358.522285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.522285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.794828 (E_RNA) where: Base-Base interactions energy: -238.132 where: short stacking energy: -101.971 Base-Backbone interact. energy: -1.370 local terms energy: -119.292069 where: bonds (distance) C4'-P energy: -27.553 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -27.714 flat angles P-C4'-P energy: -14.480 tors. eta vs tors. theta energy: -25.138 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -331.488428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.488428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.588965 (E_RNA) where: Base-Base interactions energy: -216.951 where: short stacking energy: -82.012 Base-Backbone interact. energy: -1.135 local terms energy: -113.502000 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -24.607 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -20.798 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -297.161541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.161541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.907998 (E_RNA) where: Base-Base interactions energy: -212.444 where: short stacking energy: -90.061 Base-Backbone interact. energy: 0.501 local terms energy: -93.474893 where: bonds (distance) C4'-P energy: -15.704 bonds (distance) P-C4' energy: -23.457 flat angles C4'-P-C4' energy: -19.345 flat angles P-C4'-P energy: -16.385 tors. eta vs tors. theta energy: -18.584 Dist. restrs. and SS energy: 6.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.510 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -267.384997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.384997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.197499 (E_RNA) where: Base-Base interactions energy: -175.152 where: short stacking energy: -65.642 Base-Backbone interact. energy: 0.659 local terms energy: -94.148595 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -12.942 flat angles P-C4'-P energy: -15.130 tors. eta vs tors. theta energy: -13.168 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -252.871584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.871584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.182293 (E_RNA) where: Base-Base interactions energy: -174.827 where: short stacking energy: -74.187 Base-Backbone interact. energy: 3.278 local terms energy: -90.632516 where: bonds (distance) C4'-P energy: -19.728 bonds (distance) P-C4' energy: -17.275 flat angles C4'-P-C4' energy: -26.645 flat angles P-C4'-P energy: -13.791 tors. eta vs tors. theta energy: -13.194 Dist. restrs. and SS energy: 9.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -204.621421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.621421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.957706 (E_RNA) where: Base-Base interactions energy: -132.265 where: short stacking energy: -51.380 Base-Backbone interact. energy: -0.473 local terms energy: -79.320697 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -18.045 flat angles P-C4'-P energy: -7.078 tors. eta vs tors. theta energy: -3.426 Dist. restrs. and SS energy: 7.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -387.097904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.097904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.193181 (E_RNA) where: Base-Base interactions energy: -270.845 where: short stacking energy: -115.651 Base-Backbone interact. energy: -0.745 local terms energy: -115.603942 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -26.694 flat angles C4'-P-C4' energy: -29.204 flat angles P-C4'-P energy: -11.534 tors. eta vs tors. theta energy: -25.787 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -381.710070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.710070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.829127 (E_RNA) where: Base-Base interactions energy: -256.139 where: short stacking energy: -118.561 Base-Backbone interact. energy: -0.939 local terms energy: -124.750707 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -29.440 flat angles C4'-P-C4' energy: -24.944 flat angles P-C4'-P energy: -18.236 tors. eta vs tors. theta energy: -30.052 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -376.077837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.077837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.165174 (E_RNA) where: Base-Base interactions energy: -250.467 where: short stacking energy: -111.782 Base-Backbone interact. energy: -0.046 local terms energy: -125.652105 where: bonds (distance) C4'-P energy: -25.894 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -15.747 tors. eta vs tors. theta energy: -30.811 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -352.421593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.421593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.603419 (E_RNA) where: Base-Base interactions energy: -240.592 where: short stacking energy: -100.846 Base-Backbone interact. energy: -0.249 local terms energy: -111.762278 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -24.382 flat angles C4'-P-C4' energy: -22.707 flat angles P-C4'-P energy: -14.047 tors. eta vs tors. theta energy: -26.510 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -334.140581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.140581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.264921 (E_RNA) where: Base-Base interactions energy: -235.732 where: short stacking energy: -96.000 Base-Backbone interact. energy: -0.424 local terms energy: -98.108745 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -20.133 flat angles C4'-P-C4' energy: -23.077 flat angles P-C4'-P energy: -12.437 tors. eta vs tors. theta energy: -20.406 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -317.440247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.440247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.392155 (E_RNA) where: Base-Base interactions energy: -223.254 where: short stacking energy: -98.378 Base-Backbone interact. energy: -0.895 local terms energy: -99.573068 where: bonds (distance) C4'-P energy: -17.284 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -22.878 flat angles P-C4'-P energy: -11.828 tors. eta vs tors. theta energy: -18.737 Dist. restrs. and SS energy: 5.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -319.861386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.861386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.933640 (E_RNA) where: Base-Base interactions energy: -219.448 where: short stacking energy: -91.531 Base-Backbone interact. energy: -0.499 local terms energy: -99.986684 where: bonds (distance) C4'-P energy: -20.841 bonds (distance) P-C4' energy: -19.904 flat angles C4'-P-C4' energy: -23.282 flat angles P-C4'-P energy: -14.404 tors. eta vs tors. theta energy: -21.555 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -270.935151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.935151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.673058 (E_RNA) where: Base-Base interactions energy: -186.861 where: short stacking energy: -69.003 Base-Backbone interact. energy: 1.112 local terms energy: -85.923477 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -22.266 flat angles C4'-P-C4' energy: -15.847 flat angles P-C4'-P energy: -11.431 tors. eta vs tors. theta energy: -8.078 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -268.497675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.497675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.498921 (E_RNA) where: Base-Base interactions energy: -185.822 where: short stacking energy: -73.154 Base-Backbone interact. energy: -0.049 local terms energy: -90.628455 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -21.101 flat angles P-C4'-P energy: -3.407 tors. eta vs tors. theta energy: -11.439 Dist. restrs. and SS energy: 8.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -266.252345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.252345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.326095 (E_RNA) where: Base-Base interactions energy: -179.612 where: short stacking energy: -77.425 Base-Backbone interact. energy: 0.346 local terms energy: -88.270764 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -18.200 flat angles C4'-P-C4' energy: -16.603 flat angles P-C4'-P energy: -13.409 tors. eta vs tors. theta energy: -17.476 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -398.675602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.675602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.855633 (E_RNA) where: Base-Base interactions energy: -266.289 where: short stacking energy: -122.037 Base-Backbone interact. energy: -0.185 local terms energy: -132.381772 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -32.831 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -383.065127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.065127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.276736 (E_RNA) where: Base-Base interactions energy: -263.757 where: short stacking energy: -104.701 Base-Backbone interact. energy: -1.619 local terms energy: -117.901582 where: bonds (distance) C4'-P energy: -22.825 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -23.817 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -367.758168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.758168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.881298 (E_RNA) where: Base-Base interactions energy: -260.309 where: short stacking energy: -106.066 Base-Backbone interact. energy: -0.462 local terms energy: -107.109615 where: bonds (distance) C4'-P energy: -21.211 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -27.711 flat angles P-C4'-P energy: -11.132 tors. eta vs tors. theta energy: -23.619 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -347.686181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.686181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.002994 (E_RNA) where: Base-Base interactions energy: -230.597 where: short stacking energy: -104.293 Base-Backbone interact. energy: -0.086 local terms energy: -117.319602 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -28.441 flat angles P-C4'-P energy: -15.580 tors. eta vs tors. theta energy: -22.776 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -323.528557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.528557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.566172 (E_RNA) where: Base-Base interactions energy: -230.227 where: short stacking energy: -97.445 Base-Backbone interact. energy: -0.977 local terms energy: -99.362525 where: bonds (distance) C4'-P energy: -18.923 bonds (distance) P-C4' energy: -28.069 flat angles C4'-P-C4' energy: -24.810 flat angles P-C4'-P energy: -9.424 tors. eta vs tors. theta energy: -18.138 Dist. restrs. and SS energy: 7.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -344.827465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.827465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.939010 (E_RNA) where: Base-Base interactions energy: -228.611 where: short stacking energy: -90.441 Base-Backbone interact. energy: 0.692 local terms energy: -117.019093 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -30.982 flat angles C4'-P-C4' energy: -27.888 flat angles P-C4'-P energy: -16.497 tors. eta vs tors. theta energy: -20.713 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -301.409895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.409895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.575700 (E_RNA) where: Base-Base interactions energy: -208.787 where: short stacking energy: -82.226 Base-Backbone interact. energy: 0.917 local terms energy: -93.706270 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -21.715 flat angles P-C4'-P energy: -13.047 tors. eta vs tors. theta energy: -12.231 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -336.244142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.244142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.350913 (E_RNA) where: Base-Base interactions energy: -231.995 where: short stacking energy: -100.198 Base-Backbone interact. energy: 0.524 local terms energy: -104.880452 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -25.868 flat angles C4'-P-C4' energy: -16.390 flat angles P-C4'-P energy: -16.235 tors. eta vs tors. theta energy: -24.313 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -268.502650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.502650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.954598 (E_RNA) where: Base-Base interactions energy: -195.699 where: short stacking energy: -72.036 Base-Backbone interact. energy: -0.371 local terms energy: -72.884979 where: bonds (distance) C4'-P energy: -18.924 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -16.962 flat angles P-C4'-P energy: -3.634 tors. eta vs tors. theta energy: -9.836 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -248.040826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.040826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.307028 (E_RNA) where: Base-Base interactions energy: -164.329 where: short stacking energy: -66.987 Base-Backbone interact. energy: -0.112 local terms energy: -87.866324 where: bonds (distance) C4'-P energy: -21.355 bonds (distance) P-C4' energy: -18.512 flat angles C4'-P-C4' energy: -21.826 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -9.776 Dist. restrs. and SS energy: 4.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -386.694900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.694900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.794232 (E_RNA) where: Base-Base interactions energy: -264.437 where: short stacking energy: -117.279 Base-Backbone interact. energy: 1.659 local terms energy: -124.016126 where: bonds (distance) C4'-P energy: -27.466 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -25.933 flat angles P-C4'-P energy: -14.845 tors. eta vs tors. theta energy: -31.012 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -386.329091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.329091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.481113 (E_RNA) where: Base-Base interactions energy: -253.727 where: short stacking energy: -105.843 Base-Backbone interact. energy: 0.044 local terms energy: -132.798109 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -30.209 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: -28.958 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -362.300277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.300277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.621140 (E_RNA) where: Base-Base interactions energy: -259.222 where: short stacking energy: -98.333 Base-Backbone interact. energy: -0.469 local terms energy: -102.930566 where: bonds (distance) C4'-P energy: -24.282 bonds (distance) P-C4' energy: -21.370 flat angles C4'-P-C4' energy: -27.662 flat angles P-C4'-P energy: -12.696 tors. eta vs tors. theta energy: -16.921 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -331.283640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.283640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.794506 (E_RNA) where: Base-Base interactions energy: -228.116 where: short stacking energy: -98.209 Base-Backbone interact. energy: 0.386 local terms energy: -111.064105 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -24.195 flat angles C4'-P-C4' energy: -26.330 flat angles P-C4'-P energy: -15.538 tors. eta vs tors. theta energy: -21.632 Dist. restrs. and SS energy: 7.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -345.150382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.150382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.302623 (E_RNA) where: Base-Base interactions energy: -239.275 where: short stacking energy: -100.790 Base-Backbone interact. energy: -0.271 local terms energy: -105.757201 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -21.752 flat angles P-C4'-P energy: -13.620 tors. eta vs tors. theta energy: -22.295 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -330.927000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.927000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.060874 (E_RNA) where: Base-Base interactions energy: -222.463 where: short stacking energy: -90.596 Base-Backbone interact. energy: -0.566 local terms energy: -108.031643 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -22.202 flat angles P-C4'-P energy: -18.690 tors. eta vs tors. theta energy: -21.050 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -290.174365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.174365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.542580 (E_RNA) where: Base-Base interactions energy: -202.511 where: short stacking energy: -75.662 Base-Backbone interact. energy: 1.861 local terms energy: -89.892583 where: bonds (distance) C4'-P energy: -20.137 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -22.261 flat angles P-C4'-P energy: -10.003 tors. eta vs tors. theta energy: -9.244 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -343.219523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.219523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.309342 (E_RNA) where: Base-Base interactions energy: -232.752 where: short stacking energy: -90.128 Base-Backbone interact. energy: -0.625 local terms energy: -109.931961 where: bonds (distance) C4'-P energy: -19.318 bonds (distance) P-C4' energy: -21.919 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -13.165 tors. eta vs tors. theta energy: -26.609 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -258.830159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.830159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.491080 (E_RNA) where: Base-Base interactions energy: -171.920 where: short stacking energy: -70.346 Base-Backbone interact. energy: 2.103 local terms energy: -92.674123 where: bonds (distance) C4'-P energy: -20.327 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -20.905 flat angles P-C4'-P energy: -18.109 tors. eta vs tors. theta energy: -6.929 Dist. restrs. and SS energy: 3.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -242.768979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.768979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.980251 (E_RNA) where: Base-Base interactions energy: -161.720 where: short stacking energy: -66.085 Base-Backbone interact. energy: 0.931 local terms energy: -90.191310 where: bonds (distance) C4'-P energy: -28.717 bonds (distance) P-C4' energy: -17.725 flat angles C4'-P-C4' energy: -16.794 flat angles P-C4'-P energy: -12.283 tors. eta vs tors. theta energy: -14.672 Dist. restrs. and SS energy: 8.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -388.514023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.514023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.573014 (E_RNA) where: Base-Base interactions energy: -262.282 where: short stacking energy: -116.065 Base-Backbone interact. energy: -0.547 local terms energy: -125.744067 where: bonds (distance) C4'-P energy: -27.210 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -26.786 flat angles P-C4'-P energy: -14.156 tors. eta vs tors. theta energy: -30.534 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -389.246369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.246369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.295770 (E_RNA) where: Base-Base interactions energy: -259.435 where: short stacking energy: -119.900 Base-Backbone interact. energy: -0.259 local terms energy: -129.601407 where: bonds (distance) C4'-P energy: -27.785 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -26.585 flat angles P-C4'-P energy: -16.835 tors. eta vs tors. theta energy: -31.658 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -364.567112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.567112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.567112 (E_RNA) where: Base-Base interactions energy: -260.980 where: short stacking energy: -96.817 Base-Backbone interact. energy: -0.747 local terms energy: -102.840416 where: bonds (distance) C4'-P energy: -14.866 bonds (distance) P-C4' energy: -27.924 flat angles C4'-P-C4' energy: -24.152 flat angles P-C4'-P energy: -15.619 tors. eta vs tors. theta energy: -20.280 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -330.431350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.431350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.482930 (E_RNA) where: Base-Base interactions energy: -229.808 where: short stacking energy: -101.524 Base-Backbone interact. energy: 1.034 local terms energy: -108.708567 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -17.393 flat angles C4'-P-C4' energy: -25.856 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -23.082 Dist. restrs. and SS energy: 7.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -357.261496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.261496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.363777 (E_RNA) where: Base-Base interactions energy: -235.071 where: short stacking energy: -102.704 Base-Backbone interact. energy: -0.557 local terms energy: -121.735550 where: bonds (distance) C4'-P energy: -25.400 bonds (distance) P-C4' energy: -30.611 flat angles C4'-P-C4' energy: -23.285 flat angles P-C4'-P energy: -16.407 tors. eta vs tors. theta energy: -26.033 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -343.483618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.483618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.689308 (E_RNA) where: Base-Base interactions energy: -240.860 where: short stacking energy: -102.969 Base-Backbone interact. energy: -0.283 local terms energy: -102.845776 where: bonds (distance) C4'-P energy: -18.258 bonds (distance) P-C4' energy: -26.809 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -12.629 tors. eta vs tors. theta energy: -16.573 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -326.489977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.489977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.754904 (E_RNA) where: Base-Base interactions energy: -211.316 where: short stacking energy: -87.692 Base-Backbone interact. energy: 3.162 local terms energy: -118.601241 where: bonds (distance) C4'-P energy: -26.402 bonds (distance) P-C4' energy: -23.837 flat angles C4'-P-C4' energy: -27.051 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -21.312 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -275.649532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.649532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.031614 (E_RNA) where: Base-Base interactions energy: -189.363 where: short stacking energy: -65.238 Base-Backbone interact. energy: 0.156 local terms energy: -86.824121 where: bonds (distance) C4'-P energy: -24.568 bonds (distance) P-C4' energy: -17.414 flat angles C4'-P-C4' energy: -15.325 flat angles P-C4'-P energy: -14.072 tors. eta vs tors. theta energy: -15.445 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -265.444798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.444798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.194223 (E_RNA) where: Base-Base interactions energy: -182.024 where: short stacking energy: -79.549 Base-Backbone interact. energy: -0.333 local terms energy: -83.837059 where: bonds (distance) C4'-P energy: -22.631 bonds (distance) P-C4' energy: -21.032 flat angles C4'-P-C4' energy: -16.027 flat angles P-C4'-P energy: -5.742 tors. eta vs tors. theta energy: -18.405 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -268.773155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.773155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.150923 (E_RNA) where: Base-Base interactions energy: -182.840 where: short stacking energy: -78.335 Base-Backbone interact. energy: -0.288 local terms energy: -91.023224 where: bonds (distance) C4'-P energy: -18.845 bonds (distance) P-C4' energy: -23.724 flat angles C4'-P-C4' energy: -22.012 flat angles P-C4'-P energy: -11.536 tors. eta vs tors. theta energy: -14.907 Dist. restrs. and SS energy: 5.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -384.594972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.594972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.609626 (E_RNA) where: Base-Base interactions energy: -254.301 where: short stacking energy: -104.967 Base-Backbone interact. energy: -0.302 local terms energy: -130.006563 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -28.337 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -29.599 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -387.703487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.703487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.756128 (E_RNA) where: Base-Base interactions energy: -257.184 where: short stacking energy: -114.091 Base-Backbone interact. energy: -0.492 local terms energy: -130.080642 where: bonds (distance) C4'-P energy: -28.973 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -28.521 flat angles P-C4'-P energy: -18.616 tors. eta vs tors. theta energy: -26.969 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -367.009661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.009661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.158030 (E_RNA) where: Base-Base interactions energy: -251.532 where: short stacking energy: -101.659 Base-Backbone interact. energy: -0.133 local terms energy: -115.492885 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -21.546 flat angles P-C4'-P energy: -18.885 tors. eta vs tors. theta energy: -22.203 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -356.769783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.769783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.073917 (E_RNA) where: Base-Base interactions energy: -238.312 where: short stacking energy: -109.985 Base-Backbone interact. energy: 0.773 local terms energy: -119.535661 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -29.206 flat angles C4'-P-C4' energy: -27.091 flat angles P-C4'-P energy: -16.133 tors. eta vs tors. theta energy: -22.525 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -336.508370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.508370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.183489 (E_RNA) where: Base-Base interactions energy: -223.693 where: short stacking energy: -103.566 Base-Backbone interact. energy: -1.633 local terms energy: -118.857241 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -29.366 flat angles C4'-P-C4' energy: -24.528 flat angles P-C4'-P energy: -15.373 tors. eta vs tors. theta energy: -25.143 Dist. restrs. and SS energy: 7.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -336.106957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.106957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.199037 (E_RNA) where: Base-Base interactions energy: -237.217 where: short stacking energy: -103.898 Base-Backbone interact. energy: -0.336 local terms energy: -98.645785 where: bonds (distance) C4'-P energy: -26.327 bonds (distance) P-C4' energy: -20.051 flat angles C4'-P-C4' energy: -23.563 flat angles P-C4'-P energy: -11.656 tors. eta vs tors. theta energy: -17.048 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -328.498729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.498729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.555673 (E_RNA) where: Base-Base interactions energy: -224.699 where: short stacking energy: -93.188 Base-Backbone interact. energy: 0.972 local terms energy: -104.828141 where: bonds (distance) C4'-P energy: -18.089 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -25.053 flat angles P-C4'-P energy: -12.410 tors. eta vs tors. theta energy: -24.445 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -289.735849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.735849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.253933 (E_RNA) where: Base-Base interactions energy: -200.261 where: short stacking energy: -72.658 Base-Backbone interact. energy: -1.200 local terms energy: -88.792776 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -17.143 flat angles C4'-P-C4' energy: -21.150 flat angles P-C4'-P energy: -12.069 tors. eta vs tors. theta energy: -16.891 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -275.078254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.078254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.261846 (E_RNA) where: Base-Base interactions energy: -182.773 where: short stacking energy: -77.622 Base-Backbone interact. energy: 0.118 local terms energy: -92.607291 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -18.121 flat angles P-C4'-P energy: -11.958 tors. eta vs tors. theta energy: -15.425 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -244.276972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.276972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.753788 (E_RNA) where: Base-Base interactions energy: -166.020 where: short stacking energy: -68.682 Base-Backbone interact. energy: -0.568 local terms energy: -85.165223 where: bonds (distance) C4'-P energy: -16.726 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -13.949 flat angles P-C4'-P energy: -16.989 tors. eta vs tors. theta energy: -14.234 Dist. restrs. and SS energy: 7.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -392.959496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.959496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.023721 (E_RNA) where: Base-Base interactions energy: -255.620 where: short stacking energy: -118.247 Base-Backbone interact. energy: -0.277 local terms energy: -137.127111 where: bonds (distance) C4'-P energy: -26.175 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -30.574 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -384.708552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.708552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.829757 (E_RNA) where: Base-Base interactions energy: -264.848 where: short stacking energy: -113.856 Base-Backbone interact. energy: -0.481 local terms energy: -119.501463 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -23.531 flat angles C4'-P-C4' energy: -27.907 flat angles P-C4'-P energy: -17.992 tors. eta vs tors. theta energy: -25.654 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -356.969010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.969010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.007674 (E_RNA) where: Base-Base interactions energy: -242.805 where: short stacking energy: -103.290 Base-Backbone interact. energy: -0.358 local terms energy: -113.844316 where: bonds (distance) C4'-P energy: -17.671 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -28.150 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -23.209 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -352.449788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.449788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.510219 (E_RNA) where: Base-Base interactions energy: -248.248 where: short stacking energy: -93.825 Base-Backbone interact. energy: 0.552 local terms energy: -104.814784 where: bonds (distance) C4'-P energy: -24.129 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -24.355 flat angles P-C4'-P energy: -8.492 tors. eta vs tors. theta energy: -21.609 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -353.508390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.508390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.643606 (E_RNA) where: Base-Base interactions energy: -237.089 where: short stacking energy: -99.724 Base-Backbone interact. energy: -0.079 local terms energy: -116.475920 where: bonds (distance) C4'-P energy: -27.511 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -25.093 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -19.984 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -337.897988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.897988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.320633 (E_RNA) where: Base-Base interactions energy: -232.124 where: short stacking energy: -108.865 Base-Backbone interact. energy: -0.974 local terms energy: -111.223180 where: bonds (distance) C4'-P energy: -18.900 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -27.640 flat angles P-C4'-P energy: -16.833 tors. eta vs tors. theta energy: -22.893 Dist. restrs. and SS energy: 6.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -348.634521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.634521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.112259 (E_RNA) where: Base-Base interactions energy: -238.988 where: short stacking energy: -103.644 Base-Backbone interact. energy: 0.415 local terms energy: -110.539824 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -19.842 flat angles C4'-P-C4' energy: -17.859 flat angles P-C4'-P energy: -23.886 tors. eta vs tors. theta energy: -25.818 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -294.254573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.254573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.661646 (E_RNA) where: Base-Base interactions energy: -196.807 where: short stacking energy: -76.437 Base-Backbone interact. energy: -0.566 local terms energy: -97.288437 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -19.908 flat angles C4'-P-C4' energy: -24.880 flat angles P-C4'-P energy: -16.075 tors. eta vs tors. theta energy: -13.560 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -287.209467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.209467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.702543 (E_RNA) where: Base-Base interactions energy: -198.299 where: short stacking energy: -78.770 Base-Backbone interact. energy: 0.992 local terms energy: -90.394983 where: bonds (distance) C4'-P energy: -21.592 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -21.952 flat angles P-C4'-P energy: -6.301 tors. eta vs tors. theta energy: -14.406 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -240.559522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.559522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.829393 (E_RNA) where: Base-Base interactions energy: -162.941 where: short stacking energy: -61.342 Base-Backbone interact. energy: -0.757 local terms energy: -83.130598 where: bonds (distance) C4'-P energy: -17.679 bonds (distance) P-C4' energy: -22.484 flat angles C4'-P-C4' energy: -21.167 flat angles P-C4'-P energy: -11.173 tors. eta vs tors. theta energy: -10.627 Dist. restrs. and SS energy: 6.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -378.590890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.590890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.667973 (E_RNA) where: Base-Base interactions energy: -253.490 where: short stacking energy: -115.540 Base-Backbone interact. energy: -0.680 local terms energy: -124.498226 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -27.104 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: -27.444 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -352.031489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.031489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.084145 (E_RNA) where: Base-Base interactions energy: -240.322 where: short stacking energy: -101.086 Base-Backbone interact. energy: -0.188 local terms energy: -111.574230 where: bonds (distance) C4'-P energy: -21.088 bonds (distance) P-C4' energy: -28.337 flat angles C4'-P-C4' energy: -17.908 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -25.077 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -373.903653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.903653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.112383 (E_RNA) where: Base-Base interactions energy: -252.947 where: short stacking energy: -111.723 Base-Backbone interact. energy: -0.512 local terms energy: -120.654077 where: bonds (distance) C4'-P energy: -18.506 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -25.716 flat angles P-C4'-P energy: -17.494 tors. eta vs tors. theta energy: -29.221 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -350.781283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.781283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.972834 (E_RNA) where: Base-Base interactions energy: -236.632 where: short stacking energy: -100.513 Base-Backbone interact. energy: -0.202 local terms energy: -114.139746 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -23.975 flat angles C4'-P-C4' energy: -24.206 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -20.874 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -333.767930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.767930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.952230 (E_RNA) where: Base-Base interactions energy: -227.283 where: short stacking energy: -86.423 Base-Backbone interact. energy: -0.957 local terms energy: -105.711897 where: bonds (distance) C4'-P energy: -23.260 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -25.109 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -19.074 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -343.000634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.000634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.059346 (E_RNA) where: Base-Base interactions energy: -235.413 where: short stacking energy: -93.430 Base-Backbone interact. energy: -1.140 local terms energy: -106.506845 where: bonds (distance) C4'-P energy: -18.650 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -26.198 flat angles P-C4'-P energy: -16.474 tors. eta vs tors. theta energy: -22.927 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -303.601249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.601249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.377474 (E_RNA) where: Base-Base interactions energy: -218.356 where: short stacking energy: -98.705 Base-Backbone interact. energy: -0.596 local terms energy: -91.086141 where: bonds (distance) C4'-P energy: -18.190 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -11.515 tors. eta vs tors. theta energy: -18.583 Dist. restrs. and SS energy: 5.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -286.842541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.842541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.230786 (E_RNA) where: Base-Base interactions energy: -203.881 where: short stacking energy: -79.745 Base-Backbone interact. energy: 1.215 local terms energy: -84.564924 where: bonds (distance) C4'-P energy: -14.393 bonds (distance) P-C4' energy: -21.106 flat angles C4'-P-C4' energy: -20.759 flat angles P-C4'-P energy: -15.188 tors. eta vs tors. theta energy: -13.119 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -277.072319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.072319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.020057 (E_RNA) where: Base-Base interactions energy: -184.869 where: short stacking energy: -77.605 Base-Backbone interact. energy: -1.825 local terms energy: -91.612682 where: bonds (distance) C4'-P energy: -17.620 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -23.967 flat angles P-C4'-P energy: -11.166 tors. eta vs tors. theta energy: -16.257 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -241.176260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.176260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.188416 (E_RNA) where: Base-Base interactions energy: -168.774 where: short stacking energy: -67.784 Base-Backbone interact. energy: -0.721 local terms energy: -80.693907 where: bonds (distance) C4'-P energy: -25.922 bonds (distance) P-C4' energy: -18.425 flat angles C4'-P-C4' energy: -21.285 flat angles P-C4'-P energy: -8.664 tors. eta vs tors. theta energy: -6.399 Dist. restrs. and SS energy: 9.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -390.142243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.142243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.268743 (E_RNA) where: Base-Base interactions energy: -264.477 where: short stacking energy: -125.738 Base-Backbone interact. energy: -0.041 local terms energy: -126.474927 where: bonds (distance) C4'-P energy: -21.450 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: -30.766 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -364.650882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.650882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.786773 (E_RNA) where: Base-Base interactions energy: -241.353 where: short stacking energy: -103.067 Base-Backbone interact. energy: -0.178 local terms energy: -123.255614 where: bonds (distance) C4'-P energy: -26.977 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -16.248 tors. eta vs tors. theta energy: -23.615 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -357.196775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.196775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.318344 (E_RNA) where: Base-Base interactions energy: -236.240 where: short stacking energy: -96.131 Base-Backbone interact. energy: -0.667 local terms energy: -120.529818 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -24.939 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -23.679 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -380.197647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.197647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.368971 (E_RNA) where: Base-Base interactions energy: -256.660 where: short stacking energy: -108.047 Base-Backbone interact. energy: -0.389 local terms energy: -123.320236 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -28.946 flat angles C4'-P-C4' energy: -27.083 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -24.185 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -339.899954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.899954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.060181 (E_RNA) where: Base-Base interactions energy: -241.572 where: short stacking energy: -96.165 Base-Backbone interact. energy: -1.000 local terms energy: -97.488231 where: bonds (distance) C4'-P energy: -21.312 bonds (distance) P-C4' energy: -22.969 flat angles C4'-P-C4' energy: -22.288 flat angles P-C4'-P energy: -16.168 tors. eta vs tors. theta energy: -14.751 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -335.016917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.016917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.036336 (E_RNA) where: Base-Base interactions energy: -225.092 where: short stacking energy: -94.362 Base-Backbone interact. energy: -0.565 local terms energy: -109.379266 where: bonds (distance) C4'-P energy: -22.047 bonds (distance) P-C4' energy: -22.808 flat angles C4'-P-C4' energy: -24.966 flat angles P-C4'-P energy: -17.814 tors. eta vs tors. theta energy: -21.745 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -281.378227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.378227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.150906 (E_RNA) where: Base-Base interactions energy: -188.667 where: short stacking energy: -70.653 Base-Backbone interact. energy: 2.053 local terms energy: -99.537009 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -20.501 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -14.330 Dist. restrs. and SS energy: 4.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -293.516912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.516912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.837582 (E_RNA) where: Base-Base interactions energy: -195.764 where: short stacking energy: -82.408 Base-Backbone interact. energy: -0.547 local terms energy: -103.778067 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -25.167 flat angles C4'-P-C4' energy: -26.097 flat angles P-C4'-P energy: -12.265 tors. eta vs tors. theta energy: -16.196 Dist. restrs. and SS energy: 6.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -269.132535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.132535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.879337 (E_RNA) where: Base-Base interactions energy: -189.084 where: short stacking energy: -82.651 Base-Backbone interact. energy: 0.717 local terms energy: -85.177797 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -19.371 flat angles P-C4'-P energy: -9.179 tors. eta vs tors. theta energy: -9.425 Dist. restrs. and SS energy: 3.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.665 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -247.856487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.856487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.150247 (E_RNA) where: Base-Base interactions energy: -173.077 where: short stacking energy: -71.540 Base-Backbone interact. energy: -0.465 local terms energy: -80.608471 where: bonds (distance) C4'-P energy: -18.788 bonds (distance) P-C4' energy: -25.859 flat angles C4'-P-C4' energy: -18.172 flat angles P-C4'-P energy: -11.473 tors. eta vs tors. theta energy: -6.317 Dist. restrs. and SS energy: 6.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -390.803340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.803340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.855546 (E_RNA) where: Base-Base interactions energy: -264.184 where: short stacking energy: -120.474 Base-Backbone interact. energy: -0.166 local terms energy: -126.506067 where: bonds (distance) C4'-P energy: -18.413 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -29.203 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -370.207264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.207264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.372676 (E_RNA) where: Base-Base interactions energy: -258.283 where: short stacking energy: -118.262 Base-Backbone interact. energy: -0.161 local terms energy: -111.928561 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -21.147 flat angles P-C4'-P energy: -14.577 tors. eta vs tors. theta energy: -28.005 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -370.889622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.889622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.103883 (E_RNA) where: Base-Base interactions energy: -242.120 where: short stacking energy: -110.149 Base-Backbone interact. energy: -0.225 local terms energy: -128.758401 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -24.210 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -372.922150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.922150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.044869 (E_RNA) where: Base-Base interactions energy: -259.921 where: short stacking energy: -113.102 Base-Backbone interact. energy: 0.889 local terms energy: -114.013045 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -25.918 flat angles C4'-P-C4' energy: -22.180 flat angles P-C4'-P energy: -16.743 tors. eta vs tors. theta energy: -24.371 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -346.871369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.871369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.097876 (E_RNA) where: Base-Base interactions energy: -238.117 where: short stacking energy: -95.450 Base-Backbone interact. energy: -0.632 local terms energy: -108.348896 where: bonds (distance) C4'-P energy: -17.484 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -23.622 flat angles P-C4'-P energy: -15.347 tors. eta vs tors. theta energy: -24.407 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -330.755369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.755369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.974529 (E_RNA) where: Base-Base interactions energy: -229.271 where: short stacking energy: -91.345 Base-Backbone interact. energy: -0.326 local terms energy: -101.377215 where: bonds (distance) C4'-P energy: -18.914 bonds (distance) P-C4' energy: -21.423 flat angles C4'-P-C4' energy: -28.208 flat angles P-C4'-P energy: -14.825 tors. eta vs tors. theta energy: -18.008 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -300.060687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.060687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.723275 (E_RNA) where: Base-Base interactions energy: -212.882 where: short stacking energy: -92.458 Base-Backbone interact. energy: 2.274 local terms energy: -90.116095 where: bonds (distance) C4'-P energy: -17.331 bonds (distance) P-C4' energy: -22.746 flat angles C4'-P-C4' energy: -24.255 flat angles P-C4'-P energy: -7.112 tors. eta vs tors. theta energy: -18.673 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -301.474809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.474809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.479130 (E_RNA) where: Base-Base interactions energy: -211.769 where: short stacking energy: -99.229 Base-Backbone interact. energy: -0.749 local terms energy: -95.364015 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -15.544 flat angles C4'-P-C4' energy: -20.366 flat angles P-C4'-P energy: -11.933 tors. eta vs tors. theta energy: -25.236 Dist. restrs. and SS energy: 6.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -264.827731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.827731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.577654 (E_RNA) where: Base-Base interactions energy: -189.496 where: short stacking energy: -72.775 Base-Backbone interact. energy: 0.727 local terms energy: -81.958120 where: bonds (distance) C4'-P energy: -18.668 bonds (distance) P-C4' energy: -20.303 flat angles C4'-P-C4' energy: -22.496 flat angles P-C4'-P energy: -9.191 tors. eta vs tors. theta energy: -11.300 Dist. restrs. and SS energy: 3.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.150 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -249.353481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.353481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.641019 (E_RNA) where: Base-Base interactions energy: -167.249 where: short stacking energy: -82.317 Base-Backbone interact. energy: -0.794 local terms energy: -89.597912 where: bonds (distance) C4'-P energy: -19.575 bonds (distance) P-C4' energy: -17.010 flat angles C4'-P-C4' energy: -20.832 flat angles P-C4'-P energy: -15.042 tors. eta vs tors. theta energy: -17.138 Dist. restrs. and SS energy: 8.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -378.477093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.477093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.615381 (E_RNA) where: Base-Base interactions energy: -260.411 where: short stacking energy: -119.520 Base-Backbone interact. energy: -0.557 local terms energy: -117.647070 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -27.847 flat angles C4'-P-C4' energy: -24.782 flat angles P-C4'-P energy: -15.854 tors. eta vs tors. theta energy: -26.528 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -375.581212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.581212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.637162 (E_RNA) where: Base-Base interactions energy: -254.584 where: short stacking energy: -111.391 Base-Backbone interact. energy: -0.065 local terms energy: -120.988319 where: bonds (distance) C4'-P energy: -18.836 bonds (distance) P-C4' energy: -27.978 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -19.966 tors. eta vs tors. theta energy: -25.502 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -363.752631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.752631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.842017 (E_RNA) where: Base-Base interactions energy: -246.867 where: short stacking energy: -108.449 Base-Backbone interact. energy: -0.664 local terms energy: -116.310578 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -30.775 flat angles C4'-P-C4' energy: -20.886 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -25.645 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -364.413876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.413876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.716123 (E_RNA) where: Base-Base interactions energy: -246.666 where: short stacking energy: -108.607 Base-Backbone interact. energy: -1.658 local terms energy: -116.391802 where: bonds (distance) C4'-P energy: -25.897 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -24.484 flat angles P-C4'-P energy: -18.493 tors. eta vs tors. theta energy: -23.374 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -352.381127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.381127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.455246 (E_RNA) where: Base-Base interactions energy: -240.320 where: short stacking energy: -107.848 Base-Backbone interact. energy: 0.389 local terms energy: -112.524414 where: bonds (distance) C4'-P energy: -20.572 bonds (distance) P-C4' energy: -33.028 flat angles C4'-P-C4' energy: -22.202 flat angles P-C4'-P energy: -10.973 tors. eta vs tors. theta energy: -25.749 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -306.613905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.613905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.822615 (E_RNA) where: Base-Base interactions energy: -205.924 where: short stacking energy: -75.332 Base-Backbone interact. energy: -0.390 local terms energy: -100.507970 where: bonds (distance) C4'-P energy: -21.786 bonds (distance) P-C4' energy: -19.025 flat angles C4'-P-C4' energy: -26.294 flat angles P-C4'-P energy: -15.802 tors. eta vs tors. theta energy: -17.601 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -310.372927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.372927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.234534 (E_RNA) where: Base-Base interactions energy: -209.662 where: short stacking energy: -98.564 Base-Backbone interact. energy: -0.540 local terms energy: -107.032625 where: bonds (distance) C4'-P energy: -21.985 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -23.287 flat angles P-C4'-P energy: -13.877 tors. eta vs tors. theta energy: -21.585 Dist. restrs. and SS energy: 6.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -297.636709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.636709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.928885 (E_RNA) where: Base-Base interactions energy: -206.683 where: short stacking energy: -88.896 Base-Backbone interact. energy: 1.287 local terms energy: -92.532553 where: bonds (distance) C4'-P energy: -26.746 bonds (distance) P-C4' energy: -20.066 flat angles C4'-P-C4' energy: -22.150 flat angles P-C4'-P energy: -10.392 tors. eta vs tors. theta energy: -13.178 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -277.300298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.300298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.163538 (E_RNA) where: Base-Base interactions energy: -183.718 where: short stacking energy: -86.475 Base-Backbone interact. energy: -1.084 local terms energy: -96.361739 where: bonds (distance) C4'-P energy: -11.924 bonds (distance) P-C4' energy: -22.185 flat angles C4'-P-C4' energy: -25.295 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: -18.207 Dist. restrs. and SS energy: 3.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -230.948388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.948388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.547724 (E_RNA) where: Base-Base interactions energy: -151.993 where: short stacking energy: -59.117 Base-Backbone interact. energy: -0.463 local terms energy: -84.092649 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -20.569 flat angles C4'-P-C4' energy: -11.613 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: -9.636 Dist. restrs. and SS energy: 5.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -387.650487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.650487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.742200 (E_RNA) where: Base-Base interactions energy: -261.698 where: short stacking energy: -119.804 Base-Backbone interact. energy: -1.489 local terms energy: -124.555534 where: bonds (distance) C4'-P energy: -26.228 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -27.082 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -26.936 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -379.646150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.646150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.856300 (E_RNA) where: Base-Base interactions energy: -246.602 where: short stacking energy: -111.275 Base-Backbone interact. energy: -0.678 local terms energy: -132.576129 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -31.122 flat angles C4'-P-C4' energy: -23.951 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -29.637 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -361.607789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.607789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.692204 (E_RNA) where: Base-Base interactions energy: -238.570 where: short stacking energy: -99.719 Base-Backbone interact. energy: -1.039 local terms energy: -122.097085 where: bonds (distance) C4'-P energy: -28.994 bonds (distance) P-C4' energy: -24.526 flat angles C4'-P-C4' energy: -27.172 flat angles P-C4'-P energy: -17.674 tors. eta vs tors. theta energy: -23.732 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -364.503236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.503236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.624139 (E_RNA) where: Base-Base interactions energy: -243.626 where: short stacking energy: -106.723 Base-Backbone interact. energy: -1.529 local terms energy: -119.469375 where: bonds (distance) C4'-P energy: -19.729 bonds (distance) P-C4' energy: -22.269 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -26.231 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -359.525115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.525115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.716178 (E_RNA) where: Base-Base interactions energy: -243.076 where: short stacking energy: -102.774 Base-Backbone interact. energy: -1.007 local terms energy: -115.633158 where: bonds (distance) C4'-P energy: -21.898 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -16.064 tors. eta vs tors. theta energy: -23.182 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -301.084302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.084302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.411120 (E_RNA) where: Base-Base interactions energy: -210.097 where: short stacking energy: -90.220 Base-Backbone interact. energy: 0.382 local terms energy: -98.695574 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -24.298 flat angles P-C4'-P energy: -5.720 tors. eta vs tors. theta energy: -17.476 Dist. restrs. and SS energy: 7.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -342.820348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.820348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.998483 (E_RNA) where: Base-Base interactions energy: -235.764 where: short stacking energy: -99.221 Base-Backbone interact. energy: -0.973 local terms energy: -106.261044 where: bonds (distance) C4'-P energy: -23.997 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -17.974 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: -22.298 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -303.315814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.315814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.863290 (E_RNA) where: Base-Base interactions energy: -206.403 where: short stacking energy: -94.191 Base-Backbone interact. energy: 0.413 local terms energy: -100.872712 where: bonds (distance) C4'-P energy: -21.244 bonds (distance) P-C4' energy: -18.881 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -12.804 tors. eta vs tors. theta energy: -18.554 Dist. restrs. and SS energy: 3.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -290.822827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.822827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.591047 (E_RNA) where: Base-Base interactions energy: -190.089 where: short stacking energy: -79.839 Base-Backbone interact. energy: -0.716 local terms energy: -101.786420 where: bonds (distance) C4'-P energy: -19.060 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -26.511 flat angles P-C4'-P energy: -15.881 tors. eta vs tors. theta energy: -16.553 Dist. restrs. and SS energy: 1.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -263.421596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.421596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.361623 (E_RNA) where: Base-Base interactions energy: -188.858 where: short stacking energy: -83.999 Base-Backbone interact. energy: 0.034 local terms energy: -81.537941 where: bonds (distance) C4'-P energy: -21.692 bonds (distance) P-C4' energy: -12.756 flat angles C4'-P-C4' energy: -19.665 flat angles P-C4'-P energy: -9.437 tors. eta vs tors. theta energy: -17.988 Dist. restrs. and SS energy: 6.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -368.243118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.243118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.368304 (E_RNA) where: Base-Base interactions energy: -246.883 where: short stacking energy: -109.900 Base-Backbone interact. energy: -0.488 local terms energy: -120.996936 where: bonds (distance) C4'-P energy: -24.005 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -23.967 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -379.514090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.514090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.585504 (E_RNA) where: Base-Base interactions energy: -253.516 where: short stacking energy: -107.450 Base-Backbone interact. energy: -0.528 local terms energy: -125.700057 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -29.277 flat angles C4'-P-C4' energy: -25.060 flat angles P-C4'-P energy: -18.966 tors. eta vs tors. theta energy: -29.044 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -374.093651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.093651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.101944 (E_RNA) where: Base-Base interactions energy: -259.070 where: short stacking energy: -107.227 Base-Backbone interact. energy: -0.624 local terms energy: -114.407745 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -26.865 flat angles P-C4'-P energy: -12.734 tors. eta vs tors. theta energy: -30.215 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -345.439112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.439112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.586017 (E_RNA) where: Base-Base interactions energy: -227.042 where: short stacking energy: -87.634 Base-Backbone interact. energy: -1.303 local terms energy: -117.240968 where: bonds (distance) C4'-P energy: -21.773 bonds (distance) P-C4' energy: -25.276 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -20.817 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -366.753897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.753897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.899754 (E_RNA) where: Base-Base interactions energy: -253.684 where: short stacking energy: -108.683 Base-Backbone interact. energy: -0.952 local terms energy: -112.263834 where: bonds (distance) C4'-P energy: -21.857 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -23.260 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -24.500 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -292.121145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.121145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.420373 (E_RNA) where: Base-Base interactions energy: -212.863 where: short stacking energy: -84.852 Base-Backbone interact. energy: -1.165 local terms energy: -85.392608 where: bonds (distance) C4'-P energy: -19.430 bonds (distance) P-C4' energy: -20.542 flat angles C4'-P-C4' energy: -19.687 flat angles P-C4'-P energy: -6.126 tors. eta vs tors. theta energy: -19.608 Dist. restrs. and SS energy: 7.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -332.380817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.380817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.455908 (E_RNA) where: Base-Base interactions energy: -227.724 where: short stacking energy: -97.676 Base-Backbone interact. energy: -0.565 local terms energy: -104.165986 where: bonds (distance) C4'-P energy: -16.596 bonds (distance) P-C4' energy: -29.082 flat angles C4'-P-C4' energy: -23.902 flat angles P-C4'-P energy: -13.788 tors. eta vs tors. theta energy: -20.797 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -283.923877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.923877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.166212 (E_RNA) where: Base-Base interactions energy: -193.864 where: short stacking energy: -87.992 Base-Backbone interact. energy: -0.077 local terms energy: -93.706034 where: bonds (distance) C4'-P energy: -17.579 bonds (distance) P-C4' energy: -24.295 flat angles C4'-P-C4' energy: -21.234 flat angles P-C4'-P energy: -13.125 tors. eta vs tors. theta energy: -17.473 Dist. restrs. and SS energy: 3.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -272.328246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.328246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.700245 (E_RNA) where: Base-Base interactions energy: -189.281 where: short stacking energy: -77.109 Base-Backbone interact. energy: -1.282 local terms energy: -88.136819 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -17.807 flat angles C4'-P-C4' energy: -11.748 flat angles P-C4'-P energy: -14.526 tors. eta vs tors. theta energy: -19.440 Dist. restrs. and SS energy: 6.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -291.956561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.956561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.789177 (E_RNA) where: Base-Base interactions energy: -194.871 where: short stacking energy: -78.828 Base-Backbone interact. energy: -0.480 local terms energy: -97.438252 where: bonds (distance) C4'-P energy: -24.357 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -23.224 flat angles P-C4'-P energy: -8.609 tors. eta vs tors. theta energy: -15.643 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -388.404515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.404515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.665657 (E_RNA) where: Base-Base interactions energy: -257.418 where: short stacking energy: -115.243 Base-Backbone interact. energy: -2.543 local terms energy: -128.704039 where: bonds (distance) C4'-P energy: -27.057 bonds (distance) P-C4' energy: -28.889 flat angles C4'-P-C4' energy: -27.496 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -26.526 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -387.117562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.117562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.135462 (E_RNA) where: Base-Base interactions energy: -264.696 where: short stacking energy: -117.801 Base-Backbone interact. energy: -0.661 local terms energy: -121.777698 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -27.349 flat angles P-C4'-P energy: -11.054 tors. eta vs tors. theta energy: -31.994 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -379.547452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.547452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.569054 (E_RNA) where: Base-Base interactions energy: -263.806 where: short stacking energy: -123.936 Base-Backbone interact. energy: -0.261 local terms energy: -115.502364 where: bonds (distance) C4'-P energy: -21.330 bonds (distance) P-C4' energy: -28.433 flat angles C4'-P-C4' energy: -26.430 flat angles P-C4'-P energy: -10.409 tors. eta vs tors. theta energy: -28.901 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -352.361767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.361767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.581736 (E_RNA) where: Base-Base interactions energy: -240.911 where: short stacking energy: -97.870 Base-Backbone interact. energy: -0.597 local terms energy: -111.074473 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -23.660 flat angles P-C4'-P energy: -13.945 tors. eta vs tors. theta energy: -22.725 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -354.703139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.703139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.903225 (E_RNA) where: Base-Base interactions energy: -259.256 where: short stacking energy: -109.939 Base-Backbone interact. energy: 0.650 local terms energy: -96.296337 where: bonds (distance) C4'-P energy: -18.281 bonds (distance) P-C4' energy: -16.567 flat angles C4'-P-C4' energy: -19.566 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -21.600 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -322.339491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.339491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.447472 (E_RNA) where: Base-Base interactions energy: -213.932 where: short stacking energy: -89.215 Base-Backbone interact. energy: -0.520 local terms energy: -107.994911 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -21.466 flat angles P-C4'-P energy: -12.651 tors. eta vs tors. theta energy: -22.982 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -283.295782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.295782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.491087 (E_RNA) where: Base-Base interactions energy: -192.151 where: short stacking energy: -81.600 Base-Backbone interact. energy: -0.410 local terms energy: -97.930311 where: bonds (distance) C4'-P energy: -21.380 bonds (distance) P-C4' energy: -20.144 flat angles C4'-P-C4' energy: -25.245 flat angles P-C4'-P energy: -13.053 tors. eta vs tors. theta energy: -18.108 Dist. restrs. and SS energy: 7.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -275.380337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.380337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.875086 (E_RNA) where: Base-Base interactions energy: -189.859 where: short stacking energy: -84.075 Base-Backbone interact. energy: -0.141 local terms energy: -95.186648 where: bonds (distance) C4'-P energy: -18.489 bonds (distance) P-C4' energy: -18.163 flat angles C4'-P-C4' energy: -22.912 flat angles P-C4'-P energy: -16.169 tors. eta vs tors. theta energy: -19.453 Dist. restrs. and SS energy: 7.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.311 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -275.967883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.967883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.606007 (E_RNA) where: Base-Base interactions energy: -181.082 where: short stacking energy: -70.549 Base-Backbone interact. energy: -0.847 local terms energy: -96.829991 where: bonds (distance) C4'-P energy: -24.680 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -26.630 flat angles P-C4'-P energy: -12.482 tors. eta vs tors. theta energy: -9.960 Dist. restrs. and SS energy: 2.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -314.223764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.223764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.360984 (E_RNA) where: Base-Base interactions energy: -215.028 where: short stacking energy: -82.542 Base-Backbone interact. energy: -0.695 local terms energy: -98.637144 where: bonds (distance) C4'-P energy: -17.770 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -21.154 flat angles P-C4'-P energy: -18.876 tors. eta vs tors. theta energy: -16.470 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -391.696289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.696289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.769774 (E_RNA) where: Base-Base interactions energy: -266.951 where: short stacking energy: -110.254 Base-Backbone interact. energy: 0.472 local terms energy: -125.290512 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -24.566 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -16.525 tors. eta vs tors. theta energy: -30.996 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -379.255896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.255896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.392515 (E_RNA) where: Base-Base interactions energy: -260.233 where: short stacking energy: -123.862 Base-Backbone interact. energy: -0.364 local terms energy: -118.796003 where: bonds (distance) C4'-P energy: -21.907 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -24.572 flat angles P-C4'-P energy: -18.201 tors. eta vs tors. theta energy: -28.427 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -376.753577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.753577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.820130 (E_RNA) where: Base-Base interactions energy: -253.603 where: short stacking energy: -114.704 Base-Backbone interact. energy: 0.021 local terms energy: -123.238417 where: bonds (distance) C4'-P energy: -17.240 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -19.416 tors. eta vs tors. theta energy: -29.927 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -354.368990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.368990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.450760 (E_RNA) where: Base-Base interactions energy: -241.291 where: short stacking energy: -100.322 Base-Backbone interact. energy: 0.138 local terms energy: -113.298115 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -23.815 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -22.126 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -328.001963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.001963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.301471 (E_RNA) where: Base-Base interactions energy: -228.596 where: short stacking energy: -95.630 Base-Backbone interact. energy: 3.948 local terms energy: -103.653597 where: bonds (distance) C4'-P energy: -21.355 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -24.349 flat angles P-C4'-P energy: -15.301 tors. eta vs tors. theta energy: -17.070 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -350.494983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.494983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.655758 (E_RNA) where: Base-Base interactions energy: -236.101 where: short stacking energy: -96.004 Base-Backbone interact. energy: -0.466 local terms energy: -114.088626 where: bonds (distance) C4'-P energy: -24.481 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -22.582 flat angles P-C4'-P energy: -12.649 tors. eta vs tors. theta energy: -25.093 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -282.482564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.482564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.476389 (E_RNA) where: Base-Base interactions energy: -180.918 where: short stacking energy: -82.298 Base-Backbone interact. energy: -1.638 local terms energy: -109.604550 where: bonds (distance) C4'-P energy: -16.927 bonds (distance) P-C4' energy: -23.759 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -18.550 Dist. restrs. and SS energy: 8.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.685 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -272.796807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.796807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.535002 (E_RNA) where: Base-Base interactions energy: -177.691 where: short stacking energy: -74.088 Base-Backbone interact. energy: 0.320 local terms energy: -102.164473 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -22.133 flat angles C4'-P-C4' energy: -27.956 flat angles P-C4'-P energy: -14.771 tors. eta vs tors. theta energy: -13.230 Dist. restrs. and SS energy: 6.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -302.686029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.686029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.090282 (E_RNA) where: Base-Base interactions energy: -210.523 where: short stacking energy: -82.655 Base-Backbone interact. energy: 0.986 local terms energy: -93.597167 where: bonds (distance) C4'-P energy: -25.968 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -14.616 flat angles P-C4'-P energy: -12.494 tors. eta vs tors. theta energy: -14.385 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -265.399217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.399217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.558747 (E_RNA) where: Base-Base interactions energy: -179.042 where: short stacking energy: -68.438 Base-Backbone interact. energy: -1.428 local terms energy: -87.088131 where: bonds (distance) C4'-P energy: -15.353 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -24.333 flat angles P-C4'-P energy: -13.623 tors. eta vs tors. theta energy: -7.546 Dist. restrs. and SS energy: 2.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -400.042821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.042821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.109094 (E_RNA) where: Base-Base interactions energy: -273.182 where: short stacking energy: -116.722 Base-Backbone interact. energy: -1.590 local terms energy: -125.337124 where: bonds (distance) C4'-P energy: -24.419 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -11.829 tors. eta vs tors. theta energy: -29.319 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -369.340576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.340576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.365517 (E_RNA) where: Base-Base interactions energy: -247.355 where: short stacking energy: -104.425 Base-Backbone interact. energy: -0.180 local terms energy: -121.830638 where: bonds (distance) C4'-P energy: -20.474 bonds (distance) P-C4' energy: -32.561 flat angles C4'-P-C4' energy: -27.007 flat angles P-C4'-P energy: -15.247 tors. eta vs tors. theta energy: -26.542 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -395.785531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.785531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.842460 (E_RNA) where: Base-Base interactions energy: -270.946 where: short stacking energy: -125.497 Base-Backbone interact. energy: -0.412 local terms energy: -124.484481 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -24.520 flat angles C4'-P-C4' energy: -27.091 flat angles P-C4'-P energy: -17.042 tors. eta vs tors. theta energy: -29.215 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -339.534193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.534193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.776857 (E_RNA) where: Base-Base interactions energy: -225.299 where: short stacking energy: -96.483 Base-Backbone interact. energy: 0.001 local terms energy: -114.478188 where: bonds (distance) C4'-P energy: -23.367 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -27.251 flat angles P-C4'-P energy: -16.729 tors. eta vs tors. theta energy: -20.197 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -328.611277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.611277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.764798 (E_RNA) where: Base-Base interactions energy: -230.377 where: short stacking energy: -95.969 Base-Backbone interact. energy: -0.402 local terms energy: -97.985317 where: bonds (distance) C4'-P energy: -21.180 bonds (distance) P-C4' energy: -19.925 flat angles C4'-P-C4' energy: -20.660 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -18.394 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -346.254651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.254651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.466000 (E_RNA) where: Base-Base interactions energy: -241.405 where: short stacking energy: -102.084 Base-Backbone interact. energy: -0.438 local terms energy: -104.623226 where: bonds (distance) C4'-P energy: -21.347 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -20.339 flat angles P-C4'-P energy: -15.355 tors. eta vs tors. theta energy: -21.830 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -286.439725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.439725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.330883 (E_RNA) where: Base-Base interactions energy: -194.613 where: short stacking energy: -91.722 Base-Backbone interact. energy: 0.729 local terms energy: -103.673450 where: bonds (distance) C4'-P energy: -19.687 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -24.283 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -20.458 Dist. restrs. and SS energy: 10.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -301.325104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.325104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.666552 (E_RNA) where: Base-Base interactions energy: -214.144 where: short stacking energy: -88.561 Base-Backbone interact. energy: -0.005 local terms energy: -87.517757 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -19.868 flat angles C4'-P-C4' energy: -5.521 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -18.307 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -264.923389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.923389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.087488 (E_RNA) where: Base-Base interactions energy: -184.763 where: short stacking energy: -77.436 Base-Backbone interact. energy: 5.256 local terms energy: -91.581100 where: bonds (distance) C4'-P energy: -14.269 bonds (distance) P-C4' energy: -21.180 flat angles C4'-P-C4' energy: -22.692 flat angles P-C4'-P energy: -15.974 tors. eta vs tors. theta energy: -17.467 Dist. restrs. and SS energy: 6.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -261.026125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.026125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.023001 (E_RNA) where: Base-Base interactions energy: -174.325 where: short stacking energy: -78.622 Base-Backbone interact. energy: 1.472 local terms energy: -93.169859 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -20.736 flat angles C4'-P-C4' energy: -19.096 flat angles P-C4'-P energy: -16.015 tors. eta vs tors. theta energy: -12.962 Dist. restrs. and SS energy: 4.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -396.791966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.791966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.940857 (E_RNA) where: Base-Base interactions energy: -275.342 where: short stacking energy: -118.703 Base-Backbone interact. energy: -0.577 local terms energy: -121.021661 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -22.254 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -15.021 tors. eta vs tors. theta energy: -27.571 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -369.408416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.408416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.709646 (E_RNA) where: Base-Base interactions energy: -250.183 where: short stacking energy: -109.416 Base-Backbone interact. energy: -0.433 local terms energy: -119.093316 where: bonds (distance) C4'-P energy: -27.714 bonds (distance) P-C4' energy: -21.592 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -15.627 tors. eta vs tors. theta energy: -25.505 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -351.423044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.423044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.540112 (E_RNA) where: Base-Base interactions energy: -238.516 where: short stacking energy: -103.830 Base-Backbone interact. energy: -0.459 local terms energy: -112.565207 where: bonds (distance) C4'-P energy: -27.246 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -19.128 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: -22.224 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -373.838251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.838251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.998687 (E_RNA) where: Base-Base interactions energy: -250.893 where: short stacking energy: -115.181 Base-Backbone interact. energy: -0.190 local terms energy: -122.915862 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -27.143 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -26.128 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -349.629982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.629982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.923675 (E_RNA) where: Base-Base interactions energy: -252.093 where: short stacking energy: -102.431 Base-Backbone interact. energy: -0.465 local terms energy: -97.365176 where: bonds (distance) C4'-P energy: -18.561 bonds (distance) P-C4' energy: -21.041 flat angles C4'-P-C4' energy: -20.081 flat angles P-C4'-P energy: -15.611 tors. eta vs tors. theta energy: -22.071 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -338.735223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.735223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.896736 (E_RNA) where: Base-Base interactions energy: -232.051 where: short stacking energy: -95.259 Base-Backbone interact. energy: -0.925 local terms energy: -106.107007 where: bonds (distance) C4'-P energy: -18.860 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -14.595 tors. eta vs tors. theta energy: -23.142 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -300.019302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.019302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.309896 (E_RNA) where: Base-Base interactions energy: -212.898 where: short stacking energy: -86.563 Base-Backbone interact. energy: -1.145 local terms energy: -86.267115 where: bonds (distance) C4'-P energy: -15.325 bonds (distance) P-C4' energy: -18.449 flat angles C4'-P-C4' energy: -15.004 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: -19.169 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -272.194715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.194715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.097266 (E_RNA) where: Base-Base interactions energy: -194.981 where: short stacking energy: -75.923 Base-Backbone interact. energy: 2.242 local terms energy: -90.358249 where: bonds (distance) C4'-P energy: -15.645 bonds (distance) P-C4' energy: -20.730 flat angles C4'-P-C4' energy: -20.599 flat angles P-C4'-P energy: -14.242 tors. eta vs tors. theta energy: -19.142 Dist. restrs. and SS energy: 10.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -258.090010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.090010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.341002 (E_RNA) where: Base-Base interactions energy: -180.088 where: short stacking energy: -72.938 Base-Backbone interact. energy: -0.546 local terms energy: -80.706343 where: bonds (distance) C4'-P energy: -19.694 bonds (distance) P-C4' energy: -19.015 flat angles C4'-P-C4' energy: -17.412 flat angles P-C4'-P energy: -7.283 tors. eta vs tors. theta energy: -17.303 Dist. restrs. and SS energy: 3.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -257.224949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.224949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.579234 (E_RNA) where: Base-Base interactions energy: -176.354 where: short stacking energy: -73.361 Base-Backbone interact. energy: -0.047 local terms energy: -87.178875 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -13.693 flat angles C4'-P-C4' energy: -22.891 flat angles P-C4'-P energy: -11.203 tors. eta vs tors. theta energy: -18.385 Dist. restrs. and SS energy: 6.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -399.536109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.536109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.606274 (E_RNA) where: Base-Base interactions energy: -273.784 where: short stacking energy: -119.804 Base-Backbone interact. energy: -2.161 local terms energy: -123.660954 where: bonds (distance) C4'-P energy: -21.194 bonds (distance) P-C4' energy: -30.223 flat angles C4'-P-C4' energy: -27.532 flat angles P-C4'-P energy: -14.353 tors. eta vs tors. theta energy: -30.359 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -363.033070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.033070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.224995 (E_RNA) where: Base-Base interactions energy: -250.248 where: short stacking energy: -114.688 Base-Backbone interact. energy: -0.414 local terms energy: -112.563181 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -23.633 flat angles C4'-P-C4' energy: -26.603 flat angles P-C4'-P energy: -13.540 tors. eta vs tors. theta energy: -27.728 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -381.924220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.924220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.081038 (E_RNA) where: Base-Base interactions energy: -262.469 where: short stacking energy: -122.873 Base-Backbone interact. energy: -0.838 local terms energy: -118.773589 where: bonds (distance) C4'-P energy: -19.160 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -21.436 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -26.732 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -369.087142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.087142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.094614 (E_RNA) where: Base-Base interactions energy: -253.674 where: short stacking energy: -116.350 Base-Backbone interact. energy: -0.682 local terms energy: -114.739083 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -20.754 flat angles P-C4'-P energy: -14.892 tors. eta vs tors. theta energy: -29.676 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -337.409728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.409728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.619723 (E_RNA) where: Base-Base interactions energy: -235.981 where: short stacking energy: -94.883 Base-Backbone interact. energy: -0.246 local terms energy: -101.393068 where: bonds (distance) C4'-P energy: -18.809 bonds (distance) P-C4' energy: -15.125 flat angles C4'-P-C4' energy: -28.636 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -17.506 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -323.353918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.353918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.470772 (E_RNA) where: Base-Base interactions energy: -225.360 where: short stacking energy: -100.042 Base-Backbone interact. energy: -0.261 local terms energy: -97.849784 where: bonds (distance) C4'-P energy: -11.301 bonds (distance) P-C4' energy: -22.743 flat angles C4'-P-C4' energy: -24.362 flat angles P-C4'-P energy: -18.815 tors. eta vs tors. theta energy: -20.628 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -324.362927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.362927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.729742 (E_RNA) where: Base-Base interactions energy: -224.228 where: short stacking energy: -93.453 Base-Backbone interact. energy: -1.040 local terms energy: -99.461971 where: bonds (distance) C4'-P energy: -18.886 bonds (distance) P-C4' energy: -26.302 flat angles C4'-P-C4' energy: -22.943 flat angles P-C4'-P energy: -13.692 tors. eta vs tors. theta energy: -17.640 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -279.312459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.312459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.427907 (E_RNA) where: Base-Base interactions energy: -194.544 where: short stacking energy: -77.610 Base-Backbone interact. energy: -0.642 local terms energy: -98.241800 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -19.836 flat angles P-C4'-P energy: -12.809 tors. eta vs tors. theta energy: -15.890 Dist. restrs. and SS energy: 14.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -277.302079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.302079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.835497 (E_RNA) where: Base-Base interactions energy: -181.675 where: short stacking energy: -77.784 Base-Backbone interact. energy: -0.593 local terms energy: -99.537138 where: bonds (distance) C4'-P energy: -21.843 bonds (distance) P-C4' energy: -20.674 flat angles C4'-P-C4' energy: -24.823 flat angles P-C4'-P energy: -12.809 tors. eta vs tors. theta energy: -19.389 Dist. restrs. and SS energy: 3.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.970 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -245.253920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.253920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.111568 (E_RNA) where: Base-Base interactions energy: -166.149 where: short stacking energy: -65.880 Base-Backbone interact. energy: -0.454 local terms energy: -84.507840 where: bonds (distance) C4'-P energy: -20.759 bonds (distance) P-C4' energy: -16.691 flat angles C4'-P-C4' energy: -17.721 flat angles P-C4'-P energy: -10.430 tors. eta vs tors. theta energy: -18.907 Dist. restrs. and SS energy: 5.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -390.287099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.287099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.566702 (E_RNA) where: Base-Base interactions energy: -264.605 where: short stacking energy: -117.936 Base-Backbone interact. energy: 1.223 local terms energy: -127.184006 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -29.966 flat angles C4'-P-C4' energy: -24.997 flat angles P-C4'-P energy: -16.243 tors. eta vs tors. theta energy: -31.043 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -372.471207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.471207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.488055 (E_RNA) where: Base-Base interactions energy: -247.186 where: short stacking energy: -104.806 Base-Backbone interact. energy: -1.037 local terms energy: -125.154847 where: bonds (distance) C4'-P energy: -21.550 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -28.193 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -27.061 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.889 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -374.661346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.661346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.703320 (E_RNA) where: Base-Base interactions energy: -248.663 where: short stacking energy: -109.669 Base-Backbone interact. energy: -0.511 local terms energy: -125.529367 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -29.411 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -15.958 tors. eta vs tors. theta energy: -29.514 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -373.420407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.420407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.621974 (E_RNA) where: Base-Base interactions energy: -251.061 where: short stacking energy: -115.553 Base-Backbone interact. energy: -0.553 local terms energy: -122.008648 where: bonds (distance) C4'-P energy: -30.546 bonds (distance) P-C4' energy: -21.034 flat angles C4'-P-C4' energy: -22.526 flat angles P-C4'-P energy: -16.123 tors. eta vs tors. theta energy: -31.780 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -314.581342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.581342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.949629 (E_RNA) where: Base-Base interactions energy: -209.561 where: short stacking energy: -89.033 Base-Backbone interact. energy: 0.050 local terms energy: -107.351100 where: bonds (distance) C4'-P energy: -26.485 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -22.210 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -14.711 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.913 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -348.348742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.348742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.686544 (E_RNA) where: Base-Base interactions energy: -233.947 where: short stacking energy: -91.033 Base-Backbone interact. energy: -1.335 local terms energy: -113.404667 where: bonds (distance) C4'-P energy: -27.772 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -25.936 flat angles P-C4'-P energy: -15.602 tors. eta vs tors. theta energy: -18.522 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -336.077666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.077666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.235441 (E_RNA) where: Base-Base interactions energy: -244.308 where: short stacking energy: -101.120 Base-Backbone interact. energy: -0.320 local terms energy: -91.606646 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -20.642 flat angles C4'-P-C4' energy: -19.223 flat angles P-C4'-P energy: -12.643 tors. eta vs tors. theta energy: -17.990 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -294.783360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.783360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.094914 (E_RNA) where: Base-Base interactions energy: -209.036 where: short stacking energy: -86.725 Base-Backbone interact. energy: -0.310 local terms energy: -95.748550 where: bonds (distance) C4'-P energy: -16.419 bonds (distance) P-C4' energy: -25.743 flat angles C4'-P-C4' energy: -15.424 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -20.449 Dist. restrs. and SS energy: 10.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -288.861069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.861069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.283140 (E_RNA) where: Base-Base interactions energy: -184.702 where: short stacking energy: -84.870 Base-Backbone interact. energy: -0.393 local terms energy: -105.482943 where: bonds (distance) C4'-P energy: -16.693 bonds (distance) P-C4' energy: -19.475 flat angles C4'-P-C4' energy: -23.212 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -24.864 Dist. restrs. and SS energy: 1.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -233.661850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.661850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.975688 (E_RNA) where: Base-Base interactions energy: -166.001 where: short stacking energy: -67.016 Base-Backbone interact. energy: -0.389 local terms energy: -72.585185 where: bonds (distance) C4'-P energy: -18.577 bonds (distance) P-C4' energy: -13.427 flat angles C4'-P-C4' energy: -17.748 flat angles P-C4'-P energy: -8.403 tors. eta vs tors. theta energy: -14.430 Dist. restrs. and SS energy: 5.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -393.760613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.760613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.895786 (E_RNA) where: Base-Base interactions energy: -269.431 where: short stacking energy: -116.437 Base-Backbone interact. energy: -0.826 local terms energy: -123.638907 where: bonds (distance) C4'-P energy: -25.393 bonds (distance) P-C4' energy: -29.701 flat angles C4'-P-C4' energy: -24.998 flat angles P-C4'-P energy: -12.846 tors. eta vs tors. theta energy: -30.701 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -371.587496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.587496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.667167 (E_RNA) where: Base-Base interactions energy: -243.330 where: short stacking energy: -101.475 Base-Backbone interact. energy: -1.674 local terms energy: -126.663800 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -27.103 flat angles C4'-P-C4' energy: -28.688 flat angles P-C4'-P energy: -16.734 tors. eta vs tors. theta energy: -28.588 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -374.079393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.079393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.338771 (E_RNA) where: Base-Base interactions energy: -264.290 where: short stacking energy: -121.993 Base-Backbone interact. energy: -0.077 local terms energy: -110.168779 where: bonds (distance) C4'-P energy: -14.412 bonds (distance) P-C4' energy: -19.440 flat angles C4'-P-C4' energy: -27.341 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -29.195 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -377.809372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.809372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.198291 (E_RNA) where: Base-Base interactions energy: -258.454 where: short stacking energy: -109.218 Base-Backbone interact. energy: -0.293 local terms energy: -119.451490 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -24.275 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -26.677 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -325.058919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.058919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.163554 (E_RNA) where: Base-Base interactions energy: -216.174 where: short stacking energy: -83.262 Base-Backbone interact. energy: -0.499 local terms energy: -108.490149 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -22.328 flat angles C4'-P-C4' energy: -25.209 flat angles P-C4'-P energy: -16.498 tors. eta vs tors. theta energy: -16.238 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -341.927431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.927431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.205390 (E_RNA) where: Base-Base interactions energy: -234.453 where: short stacking energy: -100.662 Base-Backbone interact. energy: -1.296 local terms energy: -106.456112 where: bonds (distance) C4'-P energy: -21.206 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -11.078 tors. eta vs tors. theta energy: -17.805 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -342.967862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.967862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.239018 (E_RNA) where: Base-Base interactions energy: -238.791 where: short stacking energy: -102.400 Base-Backbone interact. energy: -1.684 local terms energy: -102.763531 where: bonds (distance) C4'-P energy: -24.039 bonds (distance) P-C4' energy: -23.678 flat angles C4'-P-C4' energy: -21.896 flat angles P-C4'-P energy: -13.709 tors. eta vs tors. theta energy: -19.442 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -273.353916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.353916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.432589 (E_RNA) where: Base-Base interactions energy: -196.831 where: short stacking energy: -80.177 Base-Backbone interact. energy: -1.358 local terms energy: -87.244322 where: bonds (distance) C4'-P energy: -14.156 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -22.123 flat angles P-C4'-P energy: -8.964 tors. eta vs tors. theta energy: -17.810 Dist. restrs. and SS energy: 12.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -278.044354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.044354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.982444 (E_RNA) where: Base-Base interactions energy: -185.392 where: short stacking energy: -75.754 Base-Backbone interact. energy: -0.470 local terms energy: -93.120992 where: bonds (distance) C4'-P energy: -17.582 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -21.827 flat angles P-C4'-P energy: -12.950 tors. eta vs tors. theta energy: -15.532 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -275.887978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.887978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.648241 (E_RNA) where: Base-Base interactions energy: -195.714 where: short stacking energy: -74.294 Base-Backbone interact. energy: 0.103 local terms energy: -85.037866 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -19.690 flat angles C4'-P-C4' energy: -19.589 flat angles P-C4'-P energy: -8.845 tors. eta vs tors. theta energy: -15.961 Dist. restrs. and SS energy: 4.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -406.499305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.499305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.528199 (E_RNA) where: Base-Base interactions energy: -279.997 where: short stacking energy: -127.129 Base-Backbone interact. energy: 2.567 local terms energy: -129.097828 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -25.311 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -29.155 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -356.640969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.640969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.831948 (E_RNA) where: Base-Base interactions energy: -240.240 where: short stacking energy: -99.988 Base-Backbone interact. energy: -0.025 local terms energy: -116.566857 where: bonds (distance) C4'-P energy: -26.195 bonds (distance) P-C4' energy: -20.819 flat angles C4'-P-C4' energy: -28.743 flat angles P-C4'-P energy: -17.160 tors. eta vs tors. theta energy: -23.650 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -384.355820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.355820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.608525 (E_RNA) where: Base-Base interactions energy: -257.469 where: short stacking energy: -119.373 Base-Backbone interact. energy: -0.946 local terms energy: -126.193186 where: bonds (distance) C4'-P energy: -23.591 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -26.249 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -31.367 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -372.786048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.786048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.875611 (E_RNA) where: Base-Base interactions energy: -256.925 where: short stacking energy: -119.271 Base-Backbone interact. energy: -0.759 local terms energy: -115.191349 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -26.327 flat angles P-C4'-P energy: -17.197 tors. eta vs tors. theta energy: -28.861 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -340.836635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.836635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.097235 (E_RNA) where: Base-Base interactions energy: -231.937 where: short stacking energy: -93.618 Base-Backbone interact. energy: -0.209 local terms energy: -108.951183 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -24.738 flat angles P-C4'-P energy: -14.673 tors. eta vs tors. theta energy: -21.347 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -313.720829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.720829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.907380 (E_RNA) where: Base-Base interactions energy: -213.622 where: short stacking energy: -75.121 Base-Backbone interact. energy: -0.273 local terms energy: -103.932582 where: bonds (distance) C4'-P energy: -20.486 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -23.039 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -11.664 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.921 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -319.691276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.691276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.852401 (E_RNA) where: Base-Base interactions energy: -243.744 where: short stacking energy: -92.654 Base-Backbone interact. energy: 0.159 local terms energy: -76.518045 where: bonds (distance) C4'-P energy: -16.417 bonds (distance) P-C4' energy: -19.330 flat angles C4'-P-C4' energy: -15.039 flat angles P-C4'-P energy: -5.748 tors. eta vs tors. theta energy: -19.985 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -286.168888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.168888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.506828 (E_RNA) where: Base-Base interactions energy: -197.445 where: short stacking energy: -83.987 Base-Backbone interact. energy: -0.790 local terms energy: -97.271413 where: bonds (distance) C4'-P energy: -18.482 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -25.686 flat angles P-C4'-P energy: -9.199 tors. eta vs tors. theta energy: -15.882 Dist. restrs. and SS energy: 9.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -280.454583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.454583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.647480 (E_RNA) where: Base-Base interactions energy: -192.354 where: short stacking energy: -78.835 Base-Backbone interact. energy: -1.093 local terms energy: -93.201148 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -18.828 flat angles C4'-P-C4' energy: -25.460 flat angles P-C4'-P energy: -10.507 tors. eta vs tors. theta energy: -17.435 Dist. restrs. and SS energy: 6.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -289.519973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.519973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.031830 (E_RNA) where: Base-Base interactions energy: -199.944 where: short stacking energy: -75.388 Base-Backbone interact. energy: -0.327 local terms energy: -89.761209 where: bonds (distance) C4'-P energy: -14.058 bonds (distance) P-C4' energy: -22.318 flat angles C4'-P-C4' energy: -26.275 flat angles P-C4'-P energy: -15.080 tors. eta vs tors. theta energy: -12.030 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -396.125639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.125639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.372767 (E_RNA) where: Base-Base interactions energy: -271.943 where: short stacking energy: -119.635 Base-Backbone interact. energy: -0.577 local terms energy: -123.853447 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -21.665 flat angles C4'-P-C4' energy: -26.567 flat angles P-C4'-P energy: -16.996 tors. eta vs tors. theta energy: -31.206 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -393.925785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.925785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.284878 (E_RNA) where: Base-Base interactions energy: -266.649 where: short stacking energy: -128.890 Base-Backbone interact. energy: -0.593 local terms energy: -127.043052 where: bonds (distance) C4'-P energy: -25.375 bonds (distance) P-C4' energy: -21.625 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -34.084 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -364.861342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.861342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.215943 (E_RNA) where: Base-Base interactions energy: -249.289 where: short stacking energy: -111.903 Base-Backbone interact. energy: -0.633 local terms energy: -115.294330 where: bonds (distance) C4'-P energy: -18.962 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -21.761 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -363.641957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.641957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.641957 (E_RNA) where: Base-Base interactions energy: -255.311 where: short stacking energy: -107.499 Base-Backbone interact. energy: -0.820 local terms energy: -107.510402 where: bonds (distance) C4'-P energy: -19.480 bonds (distance) P-C4' energy: -16.099 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -15.863 tors. eta vs tors. theta energy: -25.342 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -335.538035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.538035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.598910 (E_RNA) where: Base-Base interactions energy: -226.164 where: short stacking energy: -84.904 Base-Backbone interact. energy: -0.643 local terms energy: -108.791658 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -17.063 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -20.819 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -335.236345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.236345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.455914 (E_RNA) where: Base-Base interactions energy: -239.554 where: short stacking energy: -99.078 Base-Backbone interact. energy: -1.658 local terms energy: -94.244677 where: bonds (distance) C4'-P energy: -18.898 bonds (distance) P-C4' energy: -19.253 flat angles C4'-P-C4' energy: -18.593 flat angles P-C4'-P energy: -18.144 tors. eta vs tors. theta energy: -19.357 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -304.599260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.599260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.621608 (E_RNA) where: Base-Base interactions energy: -216.014 where: short stacking energy: -82.323 Base-Backbone interact. energy: -0.847 local terms energy: -87.759784 where: bonds (distance) C4'-P energy: -20.586 bonds (distance) P-C4' energy: -21.109 flat angles C4'-P-C4' energy: -19.429 flat angles P-C4'-P energy: -14.051 tors. eta vs tors. theta energy: -12.586 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -277.033829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.033829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.140505 (E_RNA) where: Base-Base interactions energy: -198.896 where: short stacking energy: -87.395 Base-Backbone interact. energy: -0.747 local terms energy: -84.496964 where: bonds (distance) C4'-P energy: -19.537 bonds (distance) P-C4' energy: -14.136 flat angles C4'-P-C4' energy: -25.354 flat angles P-C4'-P energy: -8.642 tors. eta vs tors. theta energy: -16.829 Dist. restrs. and SS energy: 7.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -268.257081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.257081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.401885 (E_RNA) where: Base-Base interactions energy: -184.720 where: short stacking energy: -77.743 Base-Backbone interact. energy: -1.449 local terms energy: -88.232713 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -20.716 flat angles C4'-P-C4' energy: -19.708 flat angles P-C4'-P energy: -9.942 tors. eta vs tors. theta energy: -15.598 Dist. restrs. and SS energy: 6.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -304.538871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.538871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.836864 (E_RNA) where: Base-Base interactions energy: -203.534 where: short stacking energy: -79.009 Base-Backbone interact. energy: 0.372 local terms energy: -101.675309 where: bonds (distance) C4'-P energy: -19.889 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -18.363 flat angles P-C4'-P energy: -17.929 tors. eta vs tors. theta energy: -20.227 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -387.298673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.298673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.343763 (E_RNA) where: Base-Base interactions energy: -259.738 where: short stacking energy: -118.334 Base-Backbone interact. energy: 1.411 local terms energy: -129.017135 where: bonds (distance) C4'-P energy: -20.027 bonds (distance) P-C4' energy: -29.111 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: -32.930 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -382.549294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.549294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.575329 (E_RNA) where: Base-Base interactions energy: -255.455 where: short stacking energy: -109.292 Base-Backbone interact. energy: -0.276 local terms energy: -126.844847 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -27.313 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -25.952 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -359.291887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.291887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.337042 (E_RNA) where: Base-Base interactions energy: -246.211 where: short stacking energy: -107.203 Base-Backbone interact. energy: -0.487 local terms energy: -112.638509 where: bonds (distance) C4'-P energy: -25.189 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -25.704 flat angles P-C4'-P energy: -15.539 tors. eta vs tors. theta energy: -20.841 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -359.086761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.086761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.296642 (E_RNA) where: Base-Base interactions energy: -250.586 where: short stacking energy: -116.869 Base-Backbone interact. energy: -0.739 local terms energy: -107.971905 where: bonds (distance) C4'-P energy: -19.330 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -14.871 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -27.105 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -353.164504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.164504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.201155 (E_RNA) where: Base-Base interactions energy: -251.937 where: short stacking energy: -103.207 Base-Backbone interact. energy: -1.340 local terms energy: -99.923482 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -20.199 flat angles C4'-P-C4' energy: -22.752 flat angles P-C4'-P energy: -10.015 tors. eta vs tors. theta energy: -22.457 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -342.406689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.406689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.515645 (E_RNA) where: Base-Base interactions energy: -228.209 where: short stacking energy: -102.817 Base-Backbone interact. energy: -0.225 local terms energy: -114.081549 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -29.769 flat angles C4'-P-C4' energy: -21.439 flat angles P-C4'-P energy: -18.062 tors. eta vs tors. theta energy: -22.051 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -286.140462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.140462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.534004 (E_RNA) where: Base-Base interactions energy: -193.731 where: short stacking energy: -82.852 Base-Backbone interact. energy: -0.591 local terms energy: -97.584247 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -19.699 flat angles C4'-P-C4' energy: -23.246 flat angles P-C4'-P energy: -14.639 tors. eta vs tors. theta energy: -18.162 Dist. restrs. and SS energy: 5.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -299.306728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.306728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.558634 (E_RNA) where: Base-Base interactions energy: -207.772 where: short stacking energy: -81.091 Base-Backbone interact. energy: 1.045 local terms energy: -92.832027 where: bonds (distance) C4'-P energy: -21.600 bonds (distance) P-C4' energy: -17.595 flat angles C4'-P-C4' energy: -25.812 flat angles P-C4'-P energy: -15.961 tors. eta vs tors. theta energy: -11.863 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -288.388164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.388164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.074653 (E_RNA) where: Base-Base interactions energy: -205.179 where: short stacking energy: -89.364 Base-Backbone interact. energy: 0.629 local terms energy: -84.524599 where: bonds (distance) C4'-P energy: -6.352 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -24.592 flat angles P-C4'-P energy: -8.732 tors. eta vs tors. theta energy: -18.662 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -255.964768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.964768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.574652 (E_RNA) where: Base-Base interactions energy: -168.434 where: short stacking energy: -72.604 Base-Backbone interact. energy: -0.473 local terms energy: -94.667430 where: bonds (distance) C4'-P energy: -21.607 bonds (distance) P-C4' energy: -22.727 flat angles C4'-P-C4' energy: -17.923 flat angles P-C4'-P energy: -11.338 tors. eta vs tors. theta energy: -21.073 Dist. restrs. and SS energy: 7.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -386.692313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.692313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.834562 (E_RNA) where: Base-Base interactions energy: -263.460 where: short stacking energy: -121.228 Base-Backbone interact. energy: -0.314 local terms energy: -123.060967 where: bonds (distance) C4'-P energy: -27.371 bonds (distance) P-C4' energy: -22.790 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -15.151 tors. eta vs tors. theta energy: -30.853 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -375.799116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.799116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.800690 (E_RNA) where: Base-Base interactions energy: -260.324 where: short stacking energy: -114.879 Base-Backbone interact. energy: -0.390 local terms energy: -115.085815 where: bonds (distance) C4'-P energy: -19.007 bonds (distance) P-C4' energy: -30.238 flat angles C4'-P-C4' energy: -25.393 flat angles P-C4'-P energy: -14.846 tors. eta vs tors. theta energy: -25.602 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -370.961888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.961888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.395038 (E_RNA) where: Base-Base interactions energy: -253.515 where: short stacking energy: -109.356 Base-Backbone interact. energy: -1.568 local terms energy: -116.313003 where: bonds (distance) C4'-P energy: -27.244 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -24.673 flat angles P-C4'-P energy: -17.864 tors. eta vs tors. theta energy: -20.669 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -360.185341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.185341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.337823 (E_RNA) where: Base-Base interactions energy: -264.917 where: short stacking energy: -110.187 Base-Backbone interact. energy: 0.951 local terms energy: -96.371901 where: bonds (distance) C4'-P energy: -22.068 bonds (distance) P-C4' energy: -19.776 flat angles C4'-P-C4' energy: -24.279 flat angles P-C4'-P energy: -10.894 tors. eta vs tors. theta energy: -19.355 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -349.062111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.062111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.288519 (E_RNA) where: Base-Base interactions energy: -235.851 where: short stacking energy: -100.591 Base-Backbone interact. energy: -0.582 local terms energy: -112.856206 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -22.361 flat angles C4'-P-C4' energy: -26.745 flat angles P-C4'-P energy: -11.427 tors. eta vs tors. theta energy: -24.345 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -346.954478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.954478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.222710 (E_RNA) where: Base-Base interactions energy: -237.807 where: short stacking energy: -99.434 Base-Backbone interact. energy: 1.078 local terms energy: -110.493219 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -20.614 flat angles C4'-P-C4' energy: -27.226 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -21.143 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -279.859528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.859528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.943798 (E_RNA) where: Base-Base interactions energy: -195.741 where: short stacking energy: -83.436 Base-Backbone interact. energy: 0.547 local terms energy: -91.447778 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -25.153 flat angles C4'-P-C4' energy: -17.222 flat angles P-C4'-P energy: -9.550 tors. eta vs tors. theta energy: -16.153 Dist. restrs. and SS energy: 6.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.699 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -310.960511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.960511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.019697 (E_RNA) where: Base-Base interactions energy: -211.688 where: short stacking energy: -79.617 Base-Backbone interact. energy: -1.084 local terms energy: -98.982074 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -22.454 flat angles C4'-P-C4' energy: -25.935 flat angles P-C4'-P energy: -13.136 tors. eta vs tors. theta energy: -13.204 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.735 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -302.448278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.448278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.066507 (E_RNA) where: Base-Base interactions energy: -192.723 where: short stacking energy: -87.706 Base-Backbone interact. energy: 1.028 local terms energy: -113.371477 where: bonds (distance) C4'-P energy: -24.659 bonds (distance) P-C4' energy: -28.791 flat angles C4'-P-C4' energy: -24.184 flat angles P-C4'-P energy: -13.149 tors. eta vs tors. theta energy: -22.588 Dist. restrs. and SS energy: 2.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -227.344633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.344633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.015967 (E_RNA) where: Base-Base interactions energy: -161.116 where: short stacking energy: -75.498 Base-Backbone interact. energy: -1.178 local terms energy: -77.721766 where: bonds (distance) C4'-P energy: -17.845 bonds (distance) P-C4' energy: -15.979 flat angles C4'-P-C4' energy: -17.586 flat angles P-C4'-P energy: -13.795 tors. eta vs tors. theta energy: -12.517 Dist. restrs. and SS energy: 12.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -386.367665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.367665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.476159 (E_RNA) where: Base-Base interactions energy: -254.446 where: short stacking energy: -112.796 Base-Backbone interact. energy: -0.904 local terms energy: -131.126732 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -26.886 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -31.943 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -377.045880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.045880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.295258 (E_RNA) where: Base-Base interactions energy: -259.078 where: short stacking energy: -112.848 Base-Backbone interact. energy: 0.862 local terms energy: -119.078568 where: bonds (distance) C4'-P energy: -23.541 bonds (distance) P-C4' energy: -21.649 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -17.073 tors. eta vs tors. theta energy: -24.910 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -369.631719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.631719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.792825 (E_RNA) where: Base-Base interactions energy: -252.808 where: short stacking energy: -101.739 Base-Backbone interact. energy: -0.857 local terms energy: -116.127325 where: bonds (distance) C4'-P energy: -22.830 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -26.189 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -23.917 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -355.915355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.915355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.141187 (E_RNA) where: Base-Base interactions energy: -246.711 where: short stacking energy: -100.704 Base-Backbone interact. energy: -1.004 local terms energy: -108.426514 where: bonds (distance) C4'-P energy: -25.243 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -23.808 flat angles P-C4'-P energy: -11.443 tors. eta vs tors. theta energy: -21.403 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -330.679701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.679701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.911913 (E_RNA) where: Base-Base interactions energy: -217.704 where: short stacking energy: -80.223 Base-Backbone interact. energy: -0.550 local terms energy: -112.657567 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -30.162 flat angles C4'-P-C4' energy: -20.538 flat angles P-C4'-P energy: -17.735 tors. eta vs tors. theta energy: -20.182 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -334.112286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.112286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.251351 (E_RNA) where: Base-Base interactions energy: -230.412 where: short stacking energy: -94.058 Base-Backbone interact. energy: -0.077 local terms energy: -103.762305 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -24.062 flat angles C4'-P-C4' energy: -22.588 flat angles P-C4'-P energy: -11.845 tors. eta vs tors. theta energy: -20.523 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -308.295442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.295442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.542748 (E_RNA) where: Base-Base interactions energy: -210.634 where: short stacking energy: -78.065 Base-Backbone interact. energy: -0.136 local terms energy: -97.772249 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -26.809 flat angles C4'-P-C4' energy: -22.483 flat angles P-C4'-P energy: -9.967 tors. eta vs tors. theta energy: -13.619 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -274.895695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.895695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.941806 (E_RNA) where: Base-Base interactions energy: -187.903 where: short stacking energy: -75.889 Base-Backbone interact. energy: -0.850 local terms energy: -93.346433 where: bonds (distance) C4'-P energy: -23.198 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -20.577 flat angles P-C4'-P energy: -6.910 tors. eta vs tors. theta energy: -13.367 Dist. restrs. and SS energy: 7.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -303.887746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.887746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.471304 (E_RNA) where: Base-Base interactions energy: -200.964 where: short stacking energy: -84.447 Base-Backbone interact. energy: 0.907 local terms energy: -108.413986 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -23.296 flat angles P-C4'-P energy: -14.881 tors. eta vs tors. theta energy: -24.147 Dist. restrs. and SS energy: 4.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -231.275213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.275213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.064529 (E_RNA) where: Base-Base interactions energy: -150.359 where: short stacking energy: -62.053 Base-Backbone interact. energy: -1.252 local terms energy: -87.452980 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -20.435 flat angles P-C4'-P energy: -10.095 tors. eta vs tors. theta energy: -3.435 Dist. restrs. and SS energy: 7.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -400.525496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.525496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.751759 (E_RNA) where: Base-Base interactions energy: -276.554 where: short stacking energy: -133.770 Base-Backbone interact. energy: -0.377 local terms energy: -123.821049 where: bonds (distance) C4'-P energy: -21.235 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -25.717 flat angles P-C4'-P energy: -15.581 tors. eta vs tors. theta energy: -34.788 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -389.276183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.276183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.282256 (E_RNA) where: Base-Base interactions energy: -266.504 where: short stacking energy: -113.955 Base-Backbone interact. energy: -0.277 local terms energy: -122.500350 where: bonds (distance) C4'-P energy: -24.021 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -23.907 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -27.339 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -366.759080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.759080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.922628 (E_RNA) where: Base-Base interactions energy: -248.107 where: short stacking energy: -109.316 Base-Backbone interact. energy: -0.579 local terms energy: -118.237068 where: bonds (distance) C4'-P energy: -26.141 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -23.630 flat angles P-C4'-P energy: -19.496 tors. eta vs tors. theta energy: -23.572 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -350.735636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.735636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.994236 (E_RNA) where: Base-Base interactions energy: -243.668 where: short stacking energy: -106.586 Base-Backbone interact. energy: 0.010 local terms energy: -107.335387 where: bonds (distance) C4'-P energy: -21.794 bonds (distance) P-C4' energy: -19.243 flat angles C4'-P-C4' energy: -25.449 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -21.826 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -336.993638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.993638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.765151 (E_RNA) where: Base-Base interactions energy: -231.693 where: short stacking energy: -97.426 Base-Backbone interact. energy: -0.528 local terms energy: -105.543882 where: bonds (distance) C4'-P energy: -16.268 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -26.889 flat angles P-C4'-P energy: -12.811 tors. eta vs tors. theta energy: -23.277 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -339.987744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.987744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.213701 (E_RNA) where: Base-Base interactions energy: -224.609 where: short stacking energy: -90.740 Base-Backbone interact. energy: -1.187 local terms energy: -114.417973 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -28.292 flat angles C4'-P-C4' energy: -25.823 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: -17.206 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -319.287560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.287560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.305059 (E_RNA) where: Base-Base interactions energy: -237.041 where: short stacking energy: -102.114 Base-Backbone interact. energy: 1.397 local terms energy: -83.660641 where: bonds (distance) C4'-P energy: -11.015 bonds (distance) P-C4' energy: -21.932 flat angles C4'-P-C4' energy: -22.812 flat angles P-C4'-P energy: -11.787 tors. eta vs tors. theta energy: -16.115 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -303.751985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.751985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.949206 (E_RNA) where: Base-Base interactions energy: -206.928 where: short stacking energy: -81.579 Base-Backbone interact. energy: 0.244 local terms energy: -97.265403 where: bonds (distance) C4'-P energy: -27.872 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -18.421 flat angles P-C4'-P energy: -12.435 tors. eta vs tors. theta energy: -13.856 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -306.337558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.337558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.676038 (E_RNA) where: Base-Base interactions energy: -220.163 where: short stacking energy: -87.145 Base-Backbone interact. energy: 0.100 local terms energy: -91.908863 where: bonds (distance) C4'-P energy: -13.895 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -21.758 flat angles P-C4'-P energy: -11.367 tors. eta vs tors. theta energy: -19.201 Dist. restrs. and SS energy: 5.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -213.458097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.458097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.468352 (E_RNA) where: Base-Base interactions energy: -158.065 where: short stacking energy: -63.881 Base-Backbone interact. energy: 1.409 local terms energy: -64.812330 where: bonds (distance) C4'-P energy: -18.506 bonds (distance) P-C4' energy: -11.986 flat angles C4'-P-C4' energy: -16.541 flat angles P-C4'-P energy: -10.544 tors. eta vs tors. theta energy: -7.235 Dist. restrs. and SS energy: 8.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -404.205056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.205056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.343190 (E_RNA) where: Base-Base interactions energy: -273.189 where: short stacking energy: -118.508 Base-Backbone interact. energy: -0.581 local terms energy: -130.572815 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -29.225 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -12.416 tors. eta vs tors. theta energy: -33.067 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -395.066873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.066873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.197051 (E_RNA) where: Base-Base interactions energy: -259.024 where: short stacking energy: -114.267 Base-Backbone interact. energy: -1.067 local terms energy: -135.106189 where: bonds (distance) C4'-P energy: -27.475 bonds (distance) P-C4' energy: -31.793 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -15.536 tors. eta vs tors. theta energy: -31.721 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -368.133310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.133310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.158759 (E_RNA) where: Base-Base interactions energy: -257.723 where: short stacking energy: -118.912 Base-Backbone interact. energy: -0.894 local terms energy: -109.541414 where: bonds (distance) C4'-P energy: -19.066 bonds (distance) P-C4' energy: -21.934 flat angles C4'-P-C4' energy: -26.839 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -22.332 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -349.336891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.336891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.460049 (E_RNA) where: Base-Base interactions energy: -237.255 where: short stacking energy: -99.351 Base-Backbone interact. energy: 0.126 local terms energy: -112.330897 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -15.272 tors. eta vs tors. theta energy: -21.920 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -334.313705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.313705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.384156 (E_RNA) where: Base-Base interactions energy: -229.419 where: short stacking energy: -97.076 Base-Backbone interact. energy: -1.163 local terms energy: -104.162837 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -22.398 flat angles P-C4'-P energy: -11.941 tors. eta vs tors. theta energy: -23.541 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -335.023701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.023701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.466526 (E_RNA) where: Base-Base interactions energy: -233.760 where: short stacking energy: -90.607 Base-Backbone interact. energy: -0.545 local terms energy: -101.161653 where: bonds (distance) C4'-P energy: -22.958 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -19.491 flat angles P-C4'-P energy: -12.110 tors. eta vs tors. theta energy: -20.029 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -322.218262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.218262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.444040 (E_RNA) where: Base-Base interactions energy: -219.954 where: short stacking energy: -88.111 Base-Backbone interact. energy: -1.202 local terms energy: -101.288634 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -19.047 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -11.080 tors. eta vs tors. theta energy: -19.431 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -313.755760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.755760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.398183 (E_RNA) where: Base-Base interactions energy: -210.658 where: short stacking energy: -83.327 Base-Backbone interact. energy: -0.548 local terms energy: -103.192440 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -20.891 flat angles P-C4'-P energy: -14.823 tors. eta vs tors. theta energy: -19.248 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -245.989632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.989632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.518810 (E_RNA) where: Base-Base interactions energy: -171.271 where: short stacking energy: -61.975 Base-Backbone interact. energy: -0.005 local terms energy: -82.242704 where: bonds (distance) C4'-P energy: -17.080 bonds (distance) P-C4' energy: -25.992 flat angles C4'-P-C4' energy: -16.452 flat angles P-C4'-P energy: -11.829 tors. eta vs tors. theta energy: -10.890 Dist. restrs. and SS energy: 7.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -297.834663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.834663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.595502 (E_RNA) where: Base-Base interactions energy: -199.599 where: short stacking energy: -85.001 Base-Backbone interact. energy: -0.276 local terms energy: -104.049290 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -20.580 flat angles P-C4'-P energy: -13.368 tors. eta vs tors. theta energy: -20.118 Dist. restrs. and SS energy: 5.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -402.140677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.140677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.291147 (E_RNA) where: Base-Base interactions energy: -285.299 where: short stacking energy: -126.110 Base-Backbone interact. energy: 0.504 local terms energy: -117.496028 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -21.394 flat angles C4'-P-C4' energy: -26.643 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -30.109 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -391.394745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.394745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.438991 (E_RNA) where: Base-Base interactions energy: -265.032 where: short stacking energy: -121.743 Base-Backbone interact. energy: -0.817 local terms energy: -125.590312 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -24.931 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -34.898 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -371.708926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.708926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.791872 (E_RNA) where: Base-Base interactions energy: -251.148 where: short stacking energy: -117.793 Base-Backbone interact. energy: -0.365 local terms energy: -120.278493 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -20.755 flat angles C4'-P-C4' energy: -26.988 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -28.259 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -358.023093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.023093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.135908 (E_RNA) where: Base-Base interactions energy: -232.597 where: short stacking energy: -107.187 Base-Backbone interact. energy: -1.392 local terms energy: -124.332604 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -28.573 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -24.211 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -341.270574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.270574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.491902 (E_RNA) where: Base-Base interactions energy: -231.332 where: short stacking energy: -96.687 Base-Backbone interact. energy: -0.328 local terms energy: -109.831792 where: bonds (distance) C4'-P energy: -28.435 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -20.162 flat angles P-C4'-P energy: -15.098 tors. eta vs tors. theta energy: -16.907 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -333.297966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.297966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.512635 (E_RNA) where: Base-Base interactions energy: -229.170 where: short stacking energy: -94.682 Base-Backbone interact. energy: -0.613 local terms energy: -103.728891 where: bonds (distance) C4'-P energy: -17.012 bonds (distance) P-C4' energy: -25.031 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -13.702 tors. eta vs tors. theta energy: -19.692 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -324.199731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.199731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.451929 (E_RNA) where: Base-Base interactions energy: -220.991 where: short stacking energy: -85.451 Base-Backbone interact. energy: 0.809 local terms energy: -104.269750 where: bonds (distance) C4'-P energy: -23.131 bonds (distance) P-C4' energy: -26.016 flat angles C4'-P-C4' energy: -17.935 flat angles P-C4'-P energy: -18.856 tors. eta vs tors. theta energy: -18.331 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -310.148195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.148195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.383847 (E_RNA) where: Base-Base interactions energy: -211.288 where: short stacking energy: -88.589 Base-Backbone interact. energy: -1.022 local terms energy: -98.073461 where: bonds (distance) C4'-P energy: -21.140 bonds (distance) P-C4' energy: -18.885 flat angles C4'-P-C4' energy: -25.169 flat angles P-C4'-P energy: -15.089 tors. eta vs tors. theta energy: -17.790 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -254.752962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.752962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.263761 (E_RNA) where: Base-Base interactions energy: -176.507 where: short stacking energy: -64.582 Base-Backbone interact. energy: 1.366 local terms energy: -84.122673 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -21.632 flat angles C4'-P-C4' energy: -25.196 flat angles P-C4'-P energy: -8.986 tors. eta vs tors. theta energy: -7.248 Dist. restrs. and SS energy: 4.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -270.313424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.313424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.815531 (E_RNA) where: Base-Base interactions energy: -197.041 where: short stacking energy: -75.136 Base-Backbone interact. energy: 0.559 local terms energy: -80.023017 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -23.939 flat angles C4'-P-C4' energy: -12.674 flat angles P-C4'-P energy: -10.791 tors. eta vs tors. theta energy: -11.445 Dist. restrs. and SS energy: 5.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.690 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -388.518007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.518007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.631711 (E_RNA) where: Base-Base interactions energy: -264.412 where: short stacking energy: -120.075 Base-Backbone interact. energy: -0.743 local terms energy: -123.476906 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -27.311 flat angles P-C4'-P energy: -15.201 tors. eta vs tors. theta energy: -26.114 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -400.247561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.247561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.429237 (E_RNA) where: Base-Base interactions energy: -275.382 where: short stacking energy: -122.088 Base-Backbone interact. energy: -1.075 local terms energy: -123.972737 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -23.585 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -28.023 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -379.937349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.937349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.147554 (E_RNA) where: Base-Base interactions energy: -255.570 where: short stacking energy: -121.206 Base-Backbone interact. energy: -1.213 local terms energy: -123.364746 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -22.724 flat angles C4'-P-C4' energy: -26.427 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -27.932 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -350.829567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.829567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.925149 (E_RNA) where: Base-Base interactions energy: -226.035 where: short stacking energy: -93.465 Base-Backbone interact. energy: -0.337 local terms energy: -125.908720 where: bonds (distance) C4'-P energy: -24.502 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -15.822 tors. eta vs tors. theta energy: -27.425 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.355 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -322.252561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.252561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.547901 (E_RNA) where: Base-Base interactions energy: -215.434 where: short stacking energy: -90.950 Base-Backbone interact. energy: -0.261 local terms energy: -106.853021 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -25.364 flat angles C4'-P-C4' energy: -19.321 flat angles P-C4'-P energy: -14.026 tors. eta vs tors. theta energy: -21.117 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -332.196418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.196418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.394216 (E_RNA) where: Base-Base interactions energy: -237.635 where: short stacking energy: -96.697 Base-Backbone interact. energy: -0.670 local terms energy: -94.089610 where: bonds (distance) C4'-P energy: -23.955 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -15.248 flat angles P-C4'-P energy: -12.468 tors. eta vs tors. theta energy: -16.830 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -310.641432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.641432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.019063 (E_RNA) where: Base-Base interactions energy: -224.201 where: short stacking energy: -89.178 Base-Backbone interact. energy: 0.157 local terms energy: -86.975104 where: bonds (distance) C4'-P energy: -15.389 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -16.969 flat angles P-C4'-P energy: -14.932 tors. eta vs tors. theta energy: -15.630 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -304.618973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.618973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.701277 (E_RNA) where: Base-Base interactions energy: -216.993 where: short stacking energy: -81.003 Base-Backbone interact. energy: -0.511 local terms energy: -87.197813 where: bonds (distance) C4'-P energy: -17.910 bonds (distance) P-C4' energy: -13.922 flat angles C4'-P-C4' energy: -25.216 flat angles P-C4'-P energy: -14.263 tors. eta vs tors. theta energy: -15.886 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -273.957534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.957534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.706466 (E_RNA) where: Base-Base interactions energy: -191.157 where: short stacking energy: -75.695 Base-Backbone interact. energy: -0.404 local terms energy: -88.775825 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -23.889 flat angles C4'-P-C4' energy: -16.700 flat angles P-C4'-P energy: -10.459 tors. eta vs tors. theta energy: -15.686 Dist. restrs. and SS energy: 5.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.631 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -268.602204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.602204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.349035 (E_RNA) where: Base-Base interactions energy: -183.389 where: short stacking energy: -76.506 Base-Backbone interact. energy: -0.275 local terms energy: -87.684400 where: bonds (distance) C4'-P energy: -20.589 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -23.358 flat angles P-C4'-P energy: -4.387 tors. eta vs tors. theta energy: -11.880 Dist. restrs. and SS energy: 2.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -387.311520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.311520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.411972 (E_RNA) where: Base-Base interactions energy: -254.721 where: short stacking energy: -119.100 Base-Backbone interact. energy: -0.552 local terms energy: -132.139003 where: bonds (distance) C4'-P energy: -24.332 bonds (distance) P-C4' energy: -30.845 flat angles C4'-P-C4' energy: -28.109 flat angles P-C4'-P energy: -17.659 tors. eta vs tors. theta energy: -31.194 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -370.688267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.688267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.776606 (E_RNA) where: Base-Base interactions energy: -244.328 where: short stacking energy: -107.969 Base-Backbone interact. energy: -0.767 local terms energy: -125.681670 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -29.530 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -17.498 tors. eta vs tors. theta energy: -24.017 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -383.589941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.589941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.709069 (E_RNA) where: Base-Base interactions energy: -259.503 where: short stacking energy: -106.934 Base-Backbone interact. energy: -0.533 local terms energy: -123.673144 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -24.581 flat angles P-C4'-P energy: -13.446 tors. eta vs tors. theta energy: -28.866 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -339.734300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.734300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.824833 (E_RNA) where: Base-Base interactions energy: -230.107 where: short stacking energy: -93.728 Base-Backbone interact. energy: -0.236 local terms energy: -110.721643 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -24.885 flat angles C4'-P-C4' energy: -22.307 flat angles P-C4'-P energy: -15.867 tors. eta vs tors. theta energy: -25.567 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.239 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -340.491769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.491769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.617640 (E_RNA) where: Base-Base interactions energy: -234.159 where: short stacking energy: -97.307 Base-Backbone interact. energy: 1.710 local terms energy: -108.168572 where: bonds (distance) C4'-P energy: -21.318 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -25.166 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -22.822 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -326.658115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.658115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.003245 (E_RNA) where: Base-Base interactions energy: -223.563 where: short stacking energy: -91.647 Base-Backbone interact. energy: -0.071 local terms energy: -103.369216 where: bonds (distance) C4'-P energy: -28.521 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -24.758 flat angles P-C4'-P energy: -13.530 tors. eta vs tors. theta energy: -12.767 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -333.949836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.949836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.974174 (E_RNA) where: Base-Base interactions energy: -241.204 where: short stacking energy: -97.653 Base-Backbone interact. energy: -0.881 local terms energy: -91.889442 where: bonds (distance) C4'-P energy: -15.478 bonds (distance) P-C4' energy: -20.275 flat angles C4'-P-C4' energy: -18.134 flat angles P-C4'-P energy: -16.662 tors. eta vs tors. theta energy: -21.340 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -313.112368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.112368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.213400 (E_RNA) where: Base-Base interactions energy: -217.812 where: short stacking energy: -82.387 Base-Backbone interact. energy: -1.553 local terms energy: -93.847727 where: bonds (distance) C4'-P energy: -21.061 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -22.274 flat angles P-C4'-P energy: -13.889 tors. eta vs tors. theta energy: -11.625 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -284.071063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.071063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.890095 (E_RNA) where: Base-Base interactions energy: -190.637 where: short stacking energy: -84.598 Base-Backbone interact. energy: -0.319 local terms energy: -98.933799 where: bonds (distance) C4'-P energy: -22.680 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -20.764 flat angles P-C4'-P energy: -14.379 tors. eta vs tors. theta energy: -16.099 Dist. restrs. and SS energy: 5.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -258.648967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.648967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.607026 (E_RNA) where: Base-Base interactions energy: -178.792 where: short stacking energy: -67.218 Base-Backbone interact. energy: -0.230 local terms energy: -80.584558 where: bonds (distance) C4'-P energy: -19.616 bonds (distance) P-C4' energy: -17.746 flat angles C4'-P-C4' energy: -18.917 flat angles P-C4'-P energy: -14.785 tors. eta vs tors. theta energy: -9.520 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -373.844295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.844295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.904546 (E_RNA) where: Base-Base interactions energy: -249.007 where: short stacking energy: -113.860 Base-Backbone interact. energy: -0.286 local terms energy: -124.610908 where: bonds (distance) C4'-P energy: -27.019 bonds (distance) P-C4' energy: -22.994 flat angles C4'-P-C4' energy: -28.406 flat angles P-C4'-P energy: -16.559 tors. eta vs tors. theta energy: -29.632 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -387.064916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.064916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.303545 (E_RNA) where: Base-Base interactions energy: -260.962 where: short stacking energy: -123.594 Base-Backbone interact. energy: 0.142 local terms energy: -126.483849 where: bonds (distance) C4'-P energy: -20.009 bonds (distance) P-C4' energy: -29.510 flat angles C4'-P-C4' energy: -27.810 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -29.441 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -376.691777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.691777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.021434 (E_RNA) where: Base-Base interactions energy: -252.113 where: short stacking energy: -111.243 Base-Backbone interact. energy: -0.684 local terms energy: -124.223677 where: bonds (distance) C4'-P energy: -26.469 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -23.660 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -26.079 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -352.928963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.928963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.201060 (E_RNA) where: Base-Base interactions energy: -239.067 where: short stacking energy: -104.319 Base-Backbone interact. energy: -0.405 local terms energy: -115.070535 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -25.196 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -22.480 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.341 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -308.496589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.496589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.506666 (E_RNA) where: Base-Base interactions energy: -211.559 where: short stacking energy: -72.614 Base-Backbone interact. energy: 0.281 local terms energy: -97.231988 where: bonds (distance) C4'-P energy: -15.738 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -24.325 flat angles P-C4'-P energy: -18.266 tors. eta vs tors. theta energy: -13.027 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -334.613867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.613867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.135824 (E_RNA) where: Base-Base interactions energy: -230.259 where: short stacking energy: -100.285 Base-Backbone interact. energy: -1.128 local terms energy: -103.749045 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -17.591 flat angles C4'-P-C4' energy: -26.231 flat angles P-C4'-P energy: -12.637 tors. eta vs tors. theta energy: -25.253 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -321.397526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.397526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.585038 (E_RNA) where: Base-Base interactions energy: -217.943 where: short stacking energy: -84.621 Base-Backbone interact. energy: -0.250 local terms energy: -103.392190 where: bonds (distance) C4'-P energy: -21.259 bonds (distance) P-C4' energy: -29.757 flat angles C4'-P-C4' energy: -23.944 flat angles P-C4'-P energy: -16.845 tors. eta vs tors. theta energy: -11.587 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -320.655326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.655326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.679215 (E_RNA) where: Base-Base interactions energy: -229.714 where: short stacking energy: -89.197 Base-Backbone interact. energy: -0.544 local terms energy: -91.120527 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -17.338 flat angles C4'-P-C4' energy: -19.817 flat angles P-C4'-P energy: -14.578 tors. eta vs tors. theta energy: -16.794 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.700 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -276.253086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.253086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.387431 (E_RNA) where: Base-Base interactions energy: -195.808 where: short stacking energy: -76.318 Base-Backbone interact. energy: -0.204 local terms energy: -86.375081 where: bonds (distance) C4'-P energy: -18.464 bonds (distance) P-C4' energy: -19.903 flat angles C4'-P-C4' energy: -23.382 flat angles P-C4'-P energy: -10.077 tors. eta vs tors. theta energy: -14.549 Dist. restrs. and SS energy: 6.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -287.518420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.518420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.527872 (E_RNA) where: Base-Base interactions energy: -190.059 where: short stacking energy: -82.159 Base-Backbone interact. energy: -0.571 local terms energy: -103.897765 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -19.983 flat angles C4'-P-C4' energy: -23.218 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -15.162 Dist. restrs. and SS energy: 7.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -391.629876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.629876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.678594 (E_RNA) where: Base-Base interactions energy: -264.946 where: short stacking energy: -121.944 Base-Backbone interact. energy: -0.773 local terms energy: -125.959781 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -22.639 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -17.379 tors. eta vs tors. theta energy: -30.596 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -383.270481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.270481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.361289 (E_RNA) where: Base-Base interactions energy: -254.339 where: short stacking energy: -115.550 Base-Backbone interact. energy: -0.789 local terms energy: -128.233784 where: bonds (distance) C4'-P energy: -24.063 bonds (distance) P-C4' energy: -26.827 flat angles C4'-P-C4' energy: -27.410 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -31.003 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -391.931161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.931161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.239250 (E_RNA) where: Base-Base interactions energy: -260.035 where: short stacking energy: -114.198 Base-Backbone interact. energy: -1.174 local terms energy: -131.030058 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -28.898 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -317.264613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.264613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.264613 (E_RNA) where: Base-Base interactions energy: -211.926 where: short stacking energy: -82.136 Base-Backbone interact. energy: 0.269 local terms energy: -105.864006 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -24.777 flat angles C4'-P-C4' energy: -25.556 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -12.742 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -366.137655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.137655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.302412 (E_RNA) where: Base-Base interactions energy: -245.450 where: short stacking energy: -107.231 Base-Backbone interact. energy: -0.133 local terms energy: -124.660304 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -21.309 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -26.901 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.941 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -337.220529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.220529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.342183 (E_RNA) where: Base-Base interactions energy: -228.356 where: short stacking energy: -94.503 Base-Backbone interact. energy: -0.480 local terms energy: -108.505996 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -21.100 flat angles C4'-P-C4' energy: -21.371 flat angles P-C4'-P energy: -15.608 tors. eta vs tors. theta energy: -25.625 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -312.781974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.781974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.823931 (E_RNA) where: Base-Base interactions energy: -219.436 where: short stacking energy: -83.540 Base-Backbone interact. energy: -0.108 local terms energy: -93.279562 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -27.090 flat angles C4'-P-C4' energy: -21.471 flat angles P-C4'-P energy: -10.030 tors. eta vs tors. theta energy: -12.060 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -314.644900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.644900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.903704 (E_RNA) where: Base-Base interactions energy: -225.522 where: short stacking energy: -90.497 Base-Backbone interact. energy: -0.335 local terms energy: -90.696147 where: bonds (distance) C4'-P energy: -19.536 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -18.201 flat angles P-C4'-P energy: -12.388 tors. eta vs tors. theta energy: -17.179 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.650 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -291.315047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.315047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.873435 (E_RNA) where: Base-Base interactions energy: -194.193 where: short stacking energy: -78.609 Base-Backbone interact. energy: -1.465 local terms energy: -99.215938 where: bonds (distance) C4'-P energy: -15.053 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -21.244 flat angles P-C4'-P energy: -14.247 tors. eta vs tors. theta energy: -21.200 Dist. restrs. and SS energy: 3.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -283.407701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.407701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.349058 (E_RNA) where: Base-Base interactions energy: -196.985 where: short stacking energy: -86.720 Base-Backbone interact. energy: -0.431 local terms energy: -93.932924 where: bonds (distance) C4'-P energy: -27.293 bonds (distance) P-C4' energy: -22.737 flat angles C4'-P-C4' energy: -21.575 flat angles P-C4'-P energy: -9.152 tors. eta vs tors. theta energy: -13.176 Dist. restrs. and SS energy: 7.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -405.977351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.977351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.019815 (E_RNA) where: Base-Base interactions energy: -271.820 where: short stacking energy: -124.396 Base-Backbone interact. energy: -0.861 local terms energy: -133.338945 where: bonds (distance) C4'-P energy: -24.163 bonds (distance) P-C4' energy: -27.896 flat angles C4'-P-C4' energy: -28.462 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -30.366 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -374.449001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.449001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.684675 (E_RNA) where: Base-Base interactions energy: -262.356 where: short stacking energy: -122.319 Base-Backbone interact. energy: 1.080 local terms energy: -113.408668 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -21.015 flat angles P-C4'-P energy: -15.878 tors. eta vs tors. theta energy: -28.921 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -386.980361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.980361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.060904 (E_RNA) where: Base-Base interactions energy: -267.617 where: short stacking energy: -112.757 Base-Backbone interact. energy: -1.511 local terms energy: -117.933305 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -9.342 tors. eta vs tors. theta energy: -30.781 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -326.643009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.643009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.707937 (E_RNA) where: Base-Base interactions energy: -221.800 where: short stacking energy: -93.085 Base-Backbone interact. energy: -0.274 local terms energy: -105.024066 where: bonds (distance) C4'-P energy: -18.230 bonds (distance) P-C4' energy: -20.975 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -19.778 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -363.055765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.055765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.277767 (E_RNA) where: Base-Base interactions energy: -244.661 where: short stacking energy: -107.074 Base-Backbone interact. energy: -0.741 local terms energy: -120.939666 where: bonds (distance) C4'-P energy: -22.626 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -23.564 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -28.315 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.064 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -327.606273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.606273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.705748 (E_RNA) where: Base-Base interactions energy: -228.945 where: short stacking energy: -92.154 Base-Backbone interact. energy: -0.129 local terms energy: -98.631918 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -22.779 flat angles C4'-P-C4' energy: -23.139 flat angles P-C4'-P energy: -12.238 tors. eta vs tors. theta energy: -19.947 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -349.305370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.305370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.431606 (E_RNA) where: Base-Base interactions energy: -247.122 where: short stacking energy: -97.262 Base-Backbone interact. energy: -0.061 local terms energy: -102.248589 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -25.688 flat angles P-C4'-P energy: -9.022 tors. eta vs tors. theta energy: -20.471 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -310.466248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.466248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.547354 (E_RNA) where: Base-Base interactions energy: -213.854 where: short stacking energy: -82.711 Base-Backbone interact. energy: -0.438 local terms energy: -97.255308 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -20.668 flat angles C4'-P-C4' energy: -25.645 flat angles P-C4'-P energy: -16.545 tors. eta vs tors. theta energy: -12.430 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -286.320702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.320702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.375381 (E_RNA) where: Base-Base interactions energy: -197.568 where: short stacking energy: -82.125 Base-Backbone interact. energy: -1.289 local terms energy: -93.518415 where: bonds (distance) C4'-P energy: -15.556 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -18.635 flat angles P-C4'-P energy: -15.108 tors. eta vs tors. theta energy: -15.458 Dist. restrs. and SS energy: 6.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -261.124415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.124415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.062030 (E_RNA) where: Base-Base interactions energy: -184.986 where: short stacking energy: -70.924 Base-Backbone interact. energy: -1.170 local terms energy: -76.905696 where: bonds (distance) C4'-P energy: -17.430 bonds (distance) P-C4' energy: -16.831 flat angles C4'-P-C4' energy: -20.484 flat angles P-C4'-P energy: -11.966 tors. eta vs tors. theta energy: -10.195 Dist. restrs. and SS energy: 1.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -394.622080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.622080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.696164 (E_RNA) where: Base-Base interactions energy: -261.065 where: short stacking energy: -116.489 Base-Backbone interact. energy: -1.039 local terms energy: -132.591942 where: bonds (distance) C4'-P energy: -30.064 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -26.107 flat angles P-C4'-P energy: -18.258 tors. eta vs tors. theta energy: -31.444 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -386.063821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.063821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.171359 (E_RNA) where: Base-Base interactions energy: -265.373 where: short stacking energy: -114.193 Base-Backbone interact. energy: -1.263 local terms energy: -119.534888 where: bonds (distance) C4'-P energy: -25.989 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -22.519 flat angles P-C4'-P energy: -17.591 tors. eta vs tors. theta energy: -28.705 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -382.352611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.352611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.424877 (E_RNA) where: Base-Base interactions energy: -270.142 where: short stacking energy: -128.324 Base-Backbone interact. energy: -0.422 local terms energy: -111.861377 where: bonds (distance) C4'-P energy: -17.884 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -10.490 tors. eta vs tors. theta energy: -32.160 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -363.298447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.298447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.328317 (E_RNA) where: Base-Base interactions energy: -252.466 where: short stacking energy: -108.355 Base-Backbone interact. energy: -0.295 local terms energy: -111.754988 where: bonds (distance) C4'-P energy: -18.858 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -22.518 flat angles P-C4'-P energy: -15.941 tors. eta vs tors. theta energy: -25.345 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.188 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -317.344578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.344578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.409657 (E_RNA) where: Base-Base interactions energy: -218.694 where: short stacking energy: -83.618 Base-Backbone interact. energy: -0.415 local terms energy: -98.300721 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -21.236 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -15.047 tors. eta vs tors. theta energy: -10.317 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -338.121659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.121659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.138019 (E_RNA) where: Base-Base interactions energy: -234.113 where: short stacking energy: -84.314 Base-Backbone interact. energy: 0.799 local terms energy: -104.823832 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -23.614 flat angles P-C4'-P energy: -14.198 tors. eta vs tors. theta energy: -17.261 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -323.613458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.613458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.881814 (E_RNA) where: Base-Base interactions energy: -222.412 where: short stacking energy: -88.740 Base-Backbone interact. energy: 0.462 local terms energy: -101.932492 where: bonds (distance) C4'-P energy: -21.112 bonds (distance) P-C4' energy: -19.030 flat angles C4'-P-C4' energy: -26.832 flat angles P-C4'-P energy: -17.082 tors. eta vs tors. theta energy: -17.876 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -328.805245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.805245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.852067 (E_RNA) where: Base-Base interactions energy: -226.942 where: short stacking energy: -90.472 Base-Backbone interact. energy: -0.276 local terms energy: -102.717561 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -25.768 flat angles P-C4'-P energy: -8.481 tors. eta vs tors. theta energy: -21.452 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.084 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -300.282118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.282118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.766825 (E_RNA) where: Base-Base interactions energy: -207.279 where: short stacking energy: -90.303 Base-Backbone interact. energy: -0.115 local terms energy: -102.638968 where: bonds (distance) C4'-P energy: -17.994 bonds (distance) P-C4' energy: -19.430 flat angles C4'-P-C4' energy: -25.026 flat angles P-C4'-P energy: -15.514 tors. eta vs tors. theta energy: -24.675 Dist. restrs. and SS energy: 9.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -252.113844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.113844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.662126 (E_RNA) where: Base-Base interactions energy: -173.332 where: short stacking energy: -61.103 Base-Backbone interact. energy: -1.053 local terms energy: -80.276856 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -16.029 flat angles C4'-P-C4' energy: -19.304 flat angles P-C4'-P energy: -8.093 tors. eta vs tors. theta energy: -12.616 Dist. restrs. and SS energy: 2.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -376.497406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.497406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.552776 (E_RNA) where: Base-Base interactions energy: -259.691 where: short stacking energy: -107.782 Base-Backbone interact. energy: 1.578 local terms energy: -118.439827 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -27.025 flat angles C4'-P-C4' energy: -26.506 flat angles P-C4'-P energy: -12.355 tors. eta vs tors. theta energy: -30.499 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -414.686553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.686553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.757869 (E_RNA) where: Base-Base interactions energy: -283.858 where: short stacking energy: -133.085 Base-Backbone interact. energy: -1.867 local terms energy: -129.033265 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -23.826 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -28.530 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -364.043505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.043505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.219568 (E_RNA) where: Base-Base interactions energy: -242.919 where: short stacking energy: -110.694 Base-Backbone interact. energy: -0.563 local terms energy: -120.737428 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -26.918 flat angles P-C4'-P energy: -15.121 tors. eta vs tors. theta energy: -30.066 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -343.901381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.901381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.980181 (E_RNA) where: Base-Base interactions energy: -237.500 where: short stacking energy: -101.145 Base-Backbone interact. energy: -0.356 local terms energy: -106.858121 where: bonds (distance) C4'-P energy: -22.278 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -24.201 flat angles P-C4'-P energy: -17.154 tors. eta vs tors. theta energy: -19.282 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.734 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -349.057978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.057978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.121331 (E_RNA) where: Base-Base interactions energy: -236.709 where: short stacking energy: -81.201 Base-Backbone interact. energy: -0.444 local terms energy: -111.968639 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -24.571 flat angles P-C4'-P energy: -12.351 tors. eta vs tors. theta energy: -22.244 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -318.023461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.023461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.054965 (E_RNA) where: Base-Base interactions energy: -217.751 where: short stacking energy: -84.066 Base-Backbone interact. energy: -0.910 local terms energy: -99.393708 where: bonds (distance) C4'-P energy: -19.956 bonds (distance) P-C4' energy: -20.952 flat angles C4'-P-C4' energy: -24.200 flat angles P-C4'-P energy: -14.211 tors. eta vs tors. theta energy: -20.074 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -320.826759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.826759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.877171 (E_RNA) where: Base-Base interactions energy: -228.643 where: short stacking energy: -91.052 Base-Backbone interact. energy: 0.399 local terms energy: -92.632364 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -23.221 flat angles C4'-P-C4' energy: -20.793 flat angles P-C4'-P energy: -8.859 tors. eta vs tors. theta energy: -17.156 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -320.462076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.462076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.472311 (E_RNA) where: Base-Base interactions energy: -207.587 where: short stacking energy: -85.902 Base-Backbone interact. energy: -1.108 local terms energy: -111.777311 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -26.966 flat angles P-C4'-P energy: -16.442 tors. eta vs tors. theta energy: -20.545 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -279.955892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.955892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.872577 (E_RNA) where: Base-Base interactions energy: -193.820 where: short stacking energy: -87.339 Base-Backbone interact. energy: -1.150 local terms energy: -91.902912 where: bonds (distance) C4'-P energy: -22.614 bonds (distance) P-C4' energy: -23.741 flat angles C4'-P-C4' energy: -19.713 flat angles P-C4'-P energy: -9.482 tors. eta vs tors. theta energy: -16.353 Dist. restrs. and SS energy: 6.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -291.639626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.639626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.949972 (E_RNA) where: Base-Base interactions energy: -206.560 where: short stacking energy: -89.479 Base-Backbone interact. energy: -0.335 local terms energy: -92.054648 where: bonds (distance) C4'-P energy: -15.634 bonds (distance) P-C4' energy: -18.925 flat angles C4'-P-C4' energy: -18.096 flat angles P-C4'-P energy: -17.038 tors. eta vs tors. theta energy: -22.362 Dist. restrs. and SS energy: 7.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -379.767072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.767072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.927755 (E_RNA) where: Base-Base interactions energy: -259.888 where: short stacking energy: -112.204 Base-Backbone interact. energy: -0.932 local terms energy: -119.107728 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -25.204 flat angles P-C4'-P energy: -17.347 tors. eta vs tors. theta energy: -25.766 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -393.529299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.529299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.932420 (E_RNA) where: Base-Base interactions energy: -270.876 where: short stacking energy: -131.291 Base-Backbone interact. energy: -0.735 local terms energy: -122.321608 where: bonds (distance) C4'-P energy: -24.667 bonds (distance) P-C4' energy: -21.727 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -18.931 tors. eta vs tors. theta energy: -28.828 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -367.999537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.999537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.011254 (E_RNA) where: Base-Base interactions energy: -236.327 where: short stacking energy: -105.383 Base-Backbone interact. energy: 0.889 local terms energy: -132.573650 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -32.175 flat angles C4'-P-C4' energy: -26.810 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -33.230 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -345.697379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.697379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.838758 (E_RNA) where: Base-Base interactions energy: -239.659 where: short stacking energy: -90.792 Base-Backbone interact. energy: -0.554 local terms energy: -105.625123 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -18.471 flat angles C4'-P-C4' energy: -22.713 flat angles P-C4'-P energy: -16.950 tors. eta vs tors. theta energy: -20.291 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -346.653225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.653225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.898842 (E_RNA) where: Base-Base interactions energy: -235.044 where: short stacking energy: -104.434 Base-Backbone interact. energy: -0.524 local terms energy: -112.853163 where: bonds (distance) C4'-P energy: -27.830 bonds (distance) P-C4' energy: -22.941 flat angles C4'-P-C4' energy: -27.197 flat angles P-C4'-P energy: -12.936 tors. eta vs tors. theta energy: -21.949 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.522 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -337.047596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.047596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.267298 (E_RNA) where: Base-Base interactions energy: -238.694 where: short stacking energy: -97.840 Base-Backbone interact. energy: -0.341 local terms energy: -98.231922 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -17.166 flat angles C4'-P-C4' energy: -25.655 flat angles P-C4'-P energy: -11.038 tors. eta vs tors. theta energy: -21.612 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -309.407168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.407168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.789290 (E_RNA) where: Base-Base interactions energy: -214.968 where: short stacking energy: -87.522 Base-Backbone interact. energy: 0.086 local terms energy: -94.907702 where: bonds (distance) C4'-P energy: -20.746 bonds (distance) P-C4' energy: -19.144 flat angles C4'-P-C4' energy: -24.879 flat angles P-C4'-P energy: -13.284 tors. eta vs tors. theta energy: -16.855 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -305.685802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.685802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.983462 (E_RNA) where: Base-Base interactions energy: -214.637 where: short stacking energy: -85.876 Base-Backbone interact. energy: -0.492 local terms energy: -90.854590 where: bonds (distance) C4'-P energy: -18.394 bonds (distance) P-C4' energy: -21.528 flat angles C4'-P-C4' energy: -22.068 flat angles P-C4'-P energy: -11.410 tors. eta vs tors. theta energy: -17.455 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -275.372762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.372762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.799951 (E_RNA) where: Base-Base interactions energy: -192.136 where: short stacking energy: -75.609 Base-Backbone interact. energy: -1.707 local terms energy: -84.956555 where: bonds (distance) C4'-P energy: -12.657 bonds (distance) P-C4' energy: -19.018 flat angles C4'-P-C4' energy: -21.841 flat angles P-C4'-P energy: -16.207 tors. eta vs tors. theta energy: -15.234 Dist. restrs. and SS energy: 3.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -279.090933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.090933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.294495 (E_RNA) where: Base-Base interactions energy: -182.502 where: short stacking energy: -73.992 Base-Backbone interact. energy: -0.420 local terms energy: -104.372648 where: bonds (distance) C4'-P energy: -27.246 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -24.146 flat angles P-C4'-P energy: -14.787 tors. eta vs tors. theta energy: -12.020 Dist. restrs. and SS energy: 8.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -390.038642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.038642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.145191 (E_RNA) where: Base-Base interactions energy: -265.380 where: short stacking energy: -113.810 Base-Backbone interact. energy: -0.860 local terms energy: -123.904918 where: bonds (distance) C4'-P energy: -24.307 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -24.994 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -22.748 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -384.312147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.312147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.379256 (E_RNA) where: Base-Base interactions energy: -260.361 where: short stacking energy: -117.568 Base-Backbone interact. energy: -0.908 local terms energy: -123.109968 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -28.020 flat angles C4'-P-C4' energy: -26.464 flat angles P-C4'-P energy: -18.959 tors. eta vs tors. theta energy: -24.793 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -340.118706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.118706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.210503 (E_RNA) where: Base-Base interactions energy: -237.711 where: short stacking energy: -94.694 Base-Backbone interact. energy: -0.815 local terms energy: -101.684511 where: bonds (distance) C4'-P energy: -21.182 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -19.246 flat angles P-C4'-P energy: -15.581 tors. eta vs tors. theta energy: -22.300 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -360.878372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.878372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.122559 (E_RNA) where: Base-Base interactions energy: -250.533 where: short stacking energy: -115.703 Base-Backbone interact. energy: -0.420 local terms energy: -110.169758 where: bonds (distance) C4'-P energy: -16.226 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -24.904 flat angles P-C4'-P energy: -15.400 tors. eta vs tors. theta energy: -28.136 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -339.922527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.922527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.081701 (E_RNA) where: Base-Base interactions energy: -229.147 where: short stacking energy: -94.994 Base-Backbone interact. energy: -0.623 local terms energy: -110.311590 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -22.143 flat angles C4'-P-C4' energy: -25.227 flat angles P-C4'-P energy: -15.197 tors. eta vs tors. theta energy: -25.127 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -360.247832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.247832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.335662 (E_RNA) where: Base-Base interactions energy: -245.692 where: short stacking energy: -103.747 Base-Backbone interact. energy: -0.477 local terms energy: -114.166537 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -23.553 flat angles C4'-P-C4' energy: -25.599 flat angles P-C4'-P energy: -12.656 tors. eta vs tors. theta energy: -26.872 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -328.087504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.087504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.260889 (E_RNA) where: Base-Base interactions energy: -229.898 where: short stacking energy: -91.606 Base-Backbone interact. energy: -1.038 local terms energy: -97.325439 where: bonds (distance) C4'-P energy: -20.990 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -16.985 flat angles P-C4'-P energy: -13.341 tors. eta vs tors. theta energy: -20.395 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -302.567662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.567662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.877520 (E_RNA) where: Base-Base interactions energy: -201.609 where: short stacking energy: -77.683 Base-Backbone interact. energy: -0.476 local terms energy: -100.791931 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -24.252 flat angles C4'-P-C4' energy: -20.073 flat angles P-C4'-P energy: -16.068 tors. eta vs tors. theta energy: -13.146 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -270.691190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.691190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.563157 (E_RNA) where: Base-Base interactions energy: -181.939 where: short stacking energy: -75.950 Base-Backbone interact. energy: -0.554 local terms energy: -97.675735 where: bonds (distance) C4'-P energy: -23.267 bonds (distance) P-C4' energy: -21.032 flat angles C4'-P-C4' energy: -24.708 flat angles P-C4'-P energy: -12.998 tors. eta vs tors. theta energy: -15.671 Dist. restrs. and SS energy: 7.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.606 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -268.580219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.580219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.260026 (E_RNA) where: Base-Base interactions energy: -186.686 where: short stacking energy: -75.758 Base-Backbone interact. energy: 0.927 local terms energy: -83.500777 where: bonds (distance) C4'-P energy: -17.627 bonds (distance) P-C4' energy: -14.855 flat angles C4'-P-C4' energy: -21.028 flat angles P-C4'-P energy: -13.045 tors. eta vs tors. theta energy: -16.946 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -381.474932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.474932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.809693 (E_RNA) where: Base-Base interactions energy: -262.642 where: short stacking energy: -113.513 Base-Backbone interact. energy: 0.917 local terms energy: -120.084919 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -14.809 tors. eta vs tors. theta energy: -22.850 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -382.940945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.940945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.086223 (E_RNA) where: Base-Base interactions energy: -265.294 where: short stacking energy: -110.528 Base-Backbone interact. energy: -0.476 local terms energy: -117.316376 where: bonds (distance) C4'-P energy: -21.923 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -24.816 flat angles P-C4'-P energy: -17.396 tors. eta vs tors. theta energy: -27.009 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -357.286728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.286728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.342658 (E_RNA) where: Base-Base interactions energy: -250.879 where: short stacking energy: -98.876 Base-Backbone interact. energy: -0.333 local terms energy: -106.130581 where: bonds (distance) C4'-P energy: -25.901 bonds (distance) P-C4' energy: -23.935 flat angles C4'-P-C4' energy: -22.722 flat angles P-C4'-P energy: -14.309 tors. eta vs tors. theta energy: -19.264 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -338.351970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.351970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.555627 (E_RNA) where: Base-Base interactions energy: -230.056 where: short stacking energy: -94.870 Base-Backbone interact. energy: -0.124 local terms energy: -108.565329 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -23.036 flat angles C4'-P-C4' energy: -24.499 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -18.376 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -343.061729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.061729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.413305 (E_RNA) where: Base-Base interactions energy: -227.205 where: short stacking energy: -93.369 Base-Backbone interact. energy: -0.500 local terms energy: -115.707675 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -22.801 flat angles C4'-P-C4' energy: -24.218 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -24.906 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -328.520061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.520061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.577695 (E_RNA) where: Base-Base interactions energy: -229.777 where: short stacking energy: -92.682 Base-Backbone interact. energy: 0.745 local terms energy: -99.546176 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -18.892 flat angles C4'-P-C4' energy: -24.213 flat angles P-C4'-P energy: -16.305 tors. eta vs tors. theta energy: -16.243 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -339.555848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.555848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.578325 (E_RNA) where: Base-Base interactions energy: -234.566 where: short stacking energy: -99.489 Base-Backbone interact. energy: -0.425 local terms energy: -104.587218 where: bonds (distance) C4'-P energy: -19.811 bonds (distance) P-C4' energy: -19.231 flat angles C4'-P-C4' energy: -21.765 flat angles P-C4'-P energy: -11.937 tors. eta vs tors. theta energy: -31.843 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -320.590523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.590523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.716821 (E_RNA) where: Base-Base interactions energy: -225.937 where: short stacking energy: -86.724 Base-Backbone interact. energy: 0.156 local terms energy: -94.936528 where: bonds (distance) C4'-P energy: -15.221 bonds (distance) P-C4' energy: -20.303 flat angles C4'-P-C4' energy: -22.763 flat angles P-C4'-P energy: -13.543 tors. eta vs tors. theta energy: -23.107 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -274.610119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.610119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.961489 (E_RNA) where: Base-Base interactions energy: -195.136 where: short stacking energy: -88.277 Base-Backbone interact. energy: -0.639 local terms energy: -87.959381 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -19.345 flat angles C4'-P-C4' energy: -17.636 flat angles P-C4'-P energy: -9.188 tors. eta vs tors. theta energy: -19.948 Dist. restrs. and SS energy: 7.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.773 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -248.385015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.385015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.163834 (E_RNA) where: Base-Base interactions energy: -174.165 where: short stacking energy: -67.471 Base-Backbone interact. energy: -0.172 local terms energy: -76.826795 where: bonds (distance) C4'-P energy: -16.018 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -21.796 flat angles P-C4'-P energy: -9.987 tors. eta vs tors. theta energy: -6.576 Dist. restrs. and SS energy: 2.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -398.073262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.073262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.191642 (E_RNA) where: Base-Base interactions energy: -277.676 where: short stacking energy: -115.781 Base-Backbone interact. energy: -1.020 local terms energy: -119.495972 where: bonds (distance) C4'-P energy: -20.975 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -16.904 tors. eta vs tors. theta energy: -26.819 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -382.495221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.495221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.707302 (E_RNA) where: Base-Base interactions energy: -266.214 where: short stacking energy: -117.930 Base-Backbone interact. energy: 0.671 local terms energy: -117.164229 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -22.662 flat angles P-C4'-P energy: -16.220 tors. eta vs tors. theta energy: -24.743 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -362.543965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.543965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.758961 (E_RNA) where: Base-Base interactions energy: -264.225 where: short stacking energy: -111.109 Base-Backbone interact. energy: -0.088 local terms energy: -98.446021 where: bonds (distance) C4'-P energy: -19.657 bonds (distance) P-C4' energy: -15.408 flat angles C4'-P-C4' energy: -21.665 flat angles P-C4'-P energy: -15.993 tors. eta vs tors. theta energy: -25.723 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -354.440203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.440203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.575222 (E_RNA) where: Base-Base interactions energy: -240.867 where: short stacking energy: -109.854 Base-Backbone interact. energy: -0.615 local terms energy: -113.093929 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -25.172 flat angles P-C4'-P energy: -13.600 tors. eta vs tors. theta energy: -22.387 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -380.487244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.487244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.529520 (E_RNA) where: Base-Base interactions energy: -259.396 where: short stacking energy: -113.313 Base-Backbone interact. energy: -0.122 local terms energy: -121.647494 where: bonds (distance) C4'-P energy: -23.433 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -27.635 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -322.378670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.378670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.869599 (E_RNA) where: Base-Base interactions energy: -225.729 where: short stacking energy: -95.626 Base-Backbone interact. energy: 2.407 local terms energy: -99.547257 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -17.491 flat angles C4'-P-C4' energy: -20.523 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -20.668 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -327.505315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.505315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.601087 (E_RNA) where: Base-Base interactions energy: -214.443 where: short stacking energy: -82.771 Base-Backbone interact. energy: 0.672 local terms energy: -113.829209 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -26.022 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -18.472 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -315.502792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.502792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.770845 (E_RNA) where: Base-Base interactions energy: -207.914 where: short stacking energy: -80.381 Base-Backbone interact. energy: -0.994 local terms energy: -106.862953 where: bonds (distance) C4'-P energy: -30.487 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -23.878 flat angles P-C4'-P energy: -15.059 tors. eta vs tors. theta energy: -12.971 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -279.227469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.227469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.620987 (E_RNA) where: Base-Base interactions energy: -186.659 where: short stacking energy: -83.701 Base-Backbone interact. energy: -0.054 local terms energy: -100.217572 where: bonds (distance) C4'-P energy: -20.162 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -22.542 flat angles P-C4'-P energy: -14.594 tors. eta vs tors. theta energy: -17.689 Dist. restrs. and SS energy: 7.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -259.325103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.325103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.863245 (E_RNA) where: Base-Base interactions energy: -182.152 where: short stacking energy: -87.124 Base-Backbone interact. energy: 1.318 local terms energy: -83.029872 where: bonds (distance) C4'-P energy: -11.174 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -19.423 flat angles P-C4'-P energy: -11.904 tors. eta vs tors. theta energy: -15.651 Dist. restrs. and SS energy: 4.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -404.761636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.761636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.117041 (E_RNA) where: Base-Base interactions energy: -281.239 where: short stacking energy: -124.200 Base-Backbone interact. energy: -0.504 local terms energy: -123.373930 where: bonds (distance) C4'-P energy: -30.330 bonds (distance) P-C4' energy: -22.577 flat angles C4'-P-C4' energy: -25.144 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: -27.219 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -384.885040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.885040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.104410 (E_RNA) where: Base-Base interactions energy: -263.937 where: short stacking energy: -123.441 Base-Backbone interact. energy: -0.325 local terms energy: -120.842026 where: bonds (distance) C4'-P energy: -25.354 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -15.935 tors. eta vs tors. theta energy: -24.798 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -361.786662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.786662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.911019 (E_RNA) where: Base-Base interactions energy: -242.035 where: short stacking energy: -100.029 Base-Backbone interact. energy: -0.595 local terms energy: -119.281103 where: bonds (distance) C4'-P energy: -25.454 bonds (distance) P-C4' energy: -29.399 flat angles C4'-P-C4' energy: -26.143 flat angles P-C4'-P energy: -15.421 tors. eta vs tors. theta energy: -22.864 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -353.201881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.201881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.319775 (E_RNA) where: Base-Base interactions energy: -240.800 where: short stacking energy: -107.269 Base-Backbone interact. energy: -1.324 local terms energy: -111.196012 where: bonds (distance) C4'-P energy: -24.936 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -20.214 flat angles P-C4'-P energy: -16.226 tors. eta vs tors. theta energy: -23.017 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -357.987339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.987339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.100227 (E_RNA) where: Base-Base interactions energy: -243.873 where: short stacking energy: -107.651 Base-Backbone interact. energy: -0.103 local terms energy: -114.124250 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -27.341 flat angles P-C4'-P energy: -13.192 tors. eta vs tors. theta energy: -28.002 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -319.456283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.456283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.687566 (E_RNA) where: Base-Base interactions energy: -217.287 where: short stacking energy: -82.522 Base-Backbone interact. energy: -1.284 local terms energy: -101.116561 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -25.276 flat angles C4'-P-C4' energy: -22.176 flat angles P-C4'-P energy: -11.434 tors. eta vs tors. theta energy: -18.125 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -316.344604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.344604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.462503 (E_RNA) where: Base-Base interactions energy: -222.140 where: short stacking energy: -85.978 Base-Backbone interact. energy: -0.395 local terms energy: -93.927189 where: bonds (distance) C4'-P energy: -22.639 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -19.632 flat angles P-C4'-P energy: -10.500 tors. eta vs tors. theta energy: -17.633 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -293.295608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.295608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.799512 (E_RNA) where: Base-Base interactions energy: -198.207 where: short stacking energy: -96.859 Base-Backbone interact. energy: -0.164 local terms energy: -101.429012 where: bonds (distance) C4'-P energy: -23.239 bonds (distance) P-C4' energy: -29.475 flat angles C4'-P-C4' energy: -17.740 flat angles P-C4'-P energy: -12.521 tors. eta vs tors. theta energy: -18.453 Dist. restrs. and SS energy: 6.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -300.909817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.909817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.446113 (E_RNA) where: Base-Base interactions energy: -208.484 where: short stacking energy: -88.614 Base-Backbone interact. energy: -0.128 local terms energy: -93.103521 where: bonds (distance) C4'-P energy: -19.981 bonds (distance) P-C4' energy: -22.329 flat angles C4'-P-C4' energy: -20.016 flat angles P-C4'-P energy: -12.086 tors. eta vs tors. theta energy: -18.691 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -265.059495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.059495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.378880 (E_RNA) where: Base-Base interactions energy: -189.209 where: short stacking energy: -84.954 Base-Backbone interact. energy: -1.007 local terms energy: -80.163618 where: bonds (distance) C4'-P energy: -14.626 bonds (distance) P-C4' energy: -19.386 flat angles C4'-P-C4' energy: -22.720 flat angles P-C4'-P energy: -7.191 tors. eta vs tors. theta energy: -16.240 Dist. restrs. and SS energy: 5.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -413.522006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.522006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.566648 (E_RNA) where: Base-Base interactions energy: -285.883 where: short stacking energy: -122.704 Base-Backbone interact. energy: -2.077 local terms energy: -125.606192 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -29.554 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -390.668959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.668959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.809779 (E_RNA) where: Base-Base interactions energy: -271.593 where: short stacking energy: -119.576 Base-Backbone interact. energy: -1.368 local terms energy: -117.848490 where: bonds (distance) C4'-P energy: -24.158 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -23.155 flat angles P-C4'-P energy: -17.236 tors. eta vs tors. theta energy: -27.107 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -369.943502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.943502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.152981 (E_RNA) where: Base-Base interactions energy: -253.369 where: short stacking energy: -109.625 Base-Backbone interact. energy: -0.212 local terms energy: -116.572746 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -24.429 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -23.860 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -350.178689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.178689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.318105 (E_RNA) where: Base-Base interactions energy: -245.642 where: short stacking energy: -108.279 Base-Backbone interact. energy: -1.371 local terms energy: -103.305739 where: bonds (distance) C4'-P energy: -21.356 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -20.361 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: -19.830 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -371.134109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.134109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.170209 (E_RNA) where: Base-Base interactions energy: -248.510 where: short stacking energy: -107.074 Base-Backbone interact. energy: -0.302 local terms energy: -122.357617 where: bonds (distance) C4'-P energy: -18.531 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -27.256 flat angles P-C4'-P energy: -18.708 tors. eta vs tors. theta energy: -30.475 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -344.226954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.226954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.333113 (E_RNA) where: Base-Base interactions energy: -228.215 where: short stacking energy: -99.445 Base-Backbone interact. energy: 1.807 local terms energy: -117.925407 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -30.046 flat angles C4'-P-C4' energy: -22.557 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -21.958 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -324.448508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.448508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.581350 (E_RNA) where: Base-Base interactions energy: -227.838 where: short stacking energy: -87.479 Base-Backbone interact. energy: -1.409 local terms energy: -95.334613 where: bonds (distance) C4'-P energy: -16.808 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -23.848 flat angles P-C4'-P energy: -13.514 tors. eta vs tors. theta energy: -15.506 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -286.607428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.607428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.785896 (E_RNA) where: Base-Base interactions energy: -199.701 where: short stacking energy: -88.182 Base-Backbone interact. energy: -0.505 local terms energy: -93.580120 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -22.903 flat angles C4'-P-C4' energy: -20.263 flat angles P-C4'-P energy: -17.429 tors. eta vs tors. theta energy: -12.897 Dist. restrs. and SS energy: 7.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -322.327659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.327659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.468128 (E_RNA) where: Base-Base interactions energy: -215.720 where: short stacking energy: -89.513 Base-Backbone interact. energy: -0.052 local terms energy: -106.696853 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -22.790 flat angles C4'-P-C4' energy: -20.765 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -21.590 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -249.436507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.436507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.265254 (E_RNA) where: Base-Base interactions energy: -165.663 where: short stacking energy: -71.000 Base-Backbone interact. energy: -0.493 local terms energy: -86.109595 where: bonds (distance) C4'-P energy: -17.384 bonds (distance) P-C4' energy: -16.612 flat angles C4'-P-C4' energy: -20.880 flat angles P-C4'-P energy: -10.520 tors. eta vs tors. theta energy: -20.713 Dist. restrs. and SS energy: 2.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -417.249449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.249449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.361028 (E_RNA) where: Base-Base interactions energy: -285.703 where: short stacking energy: -133.793 Base-Backbone interact. energy: -0.939 local terms energy: -130.719522 where: bonds (distance) C4'-P energy: -25.711 bonds (distance) P-C4' energy: -29.693 flat angles C4'-P-C4' energy: -24.369 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -31.074 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -367.824053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.824053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.942168 (E_RNA) where: Base-Base interactions energy: -250.918 where: short stacking energy: -105.108 Base-Backbone interact. energy: -0.305 local terms energy: -116.791587 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -23.304 flat angles C4'-P-C4' energy: -27.731 flat angles P-C4'-P energy: -18.359 tors. eta vs tors. theta energy: -22.950 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -377.286350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.286350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.812021 (E_RNA) where: Base-Base interactions energy: -253.168 where: short stacking energy: -108.344 Base-Backbone interact. energy: -0.514 local terms energy: -124.129767 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -30.660 flat angles C4'-P-C4' energy: -26.950 flat angles P-C4'-P energy: -12.323 tors. eta vs tors. theta energy: -25.937 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -360.609673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.609673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.639069 (E_RNA) where: Base-Base interactions energy: -243.790 where: short stacking energy: -108.066 Base-Backbone interact. energy: 3.586 local terms energy: -120.435292 where: bonds (distance) C4'-P energy: -22.067 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -26.812 flat angles P-C4'-P energy: -16.968 tors. eta vs tors. theta energy: -29.891 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -356.034713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.034713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.116233 (E_RNA) where: Base-Base interactions energy: -244.349 where: short stacking energy: -104.130 Base-Backbone interact. energy: -0.949 local terms energy: -110.818376 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -26.764 flat angles P-C4'-P energy: -16.659 tors. eta vs tors. theta energy: -20.487 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -335.438254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.438254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.624483 (E_RNA) where: Base-Base interactions energy: -227.562 where: short stacking energy: -89.926 Base-Backbone interact. energy: 0.066 local terms energy: -108.128678 where: bonds (distance) C4'-P energy: -24.547 bonds (distance) P-C4' energy: -28.986 flat angles C4'-P-C4' energy: -21.455 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: -17.678 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -346.883157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.883157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.917424 (E_RNA) where: Base-Base interactions energy: -231.444 where: short stacking energy: -93.440 Base-Backbone interact. energy: -0.920 local terms energy: -114.553600 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -27.284 flat angles C4'-P-C4' energy: -19.580 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -23.103 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -313.711115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.711115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.049930 (E_RNA) where: Base-Base interactions energy: -209.977 where: short stacking energy: -80.959 Base-Backbone interact. energy: -0.539 local terms energy: -103.533113 where: bonds (distance) C4'-P energy: -21.661 bonds (distance) P-C4' energy: -24.738 flat angles C4'-P-C4' energy: -20.104 flat angles P-C4'-P energy: -17.442 tors. eta vs tors. theta energy: -19.587 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -254.422640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.422640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.761636 (E_RNA) where: Base-Base interactions energy: -173.855 where: short stacking energy: -64.362 Base-Backbone interact. energy: 0.391 local terms energy: -87.297814 where: bonds (distance) C4'-P energy: -17.297 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -17.780 flat angles P-C4'-P energy: -15.862 tors. eta vs tors. theta energy: -9.563 Dist. restrs. and SS energy: 6.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -249.709743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.709743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.299692 (E_RNA) where: Base-Base interactions energy: -170.845 where: short stacking energy: -57.740 Base-Backbone interact. energy: -0.342 local terms energy: -82.113037 where: bonds (distance) C4'-P energy: -23.915 bonds (distance) P-C4' energy: -17.911 flat angles C4'-P-C4' energy: -20.691 flat angles P-C4'-P energy: -14.844 tors. eta vs tors. theta energy: -4.753 Dist. restrs. and SS energy: 3.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -405.473437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.473437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.758045 (E_RNA) where: Base-Base interactions energy: -282.634 where: short stacking energy: -132.332 Base-Backbone interact. energy: -0.927 local terms energy: -122.197406 where: bonds (distance) C4'-P energy: -20.417 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -23.051 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -31.782 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -370.064798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.064798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.368811 (E_RNA) where: Base-Base interactions energy: -245.765 where: short stacking energy: -113.643 Base-Backbone interact. energy: -1.058 local terms energy: -123.546432 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -22.121 flat angles C4'-P-C4' energy: -27.738 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -22.913 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -367.840945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.840945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.391737 (E_RNA) where: Base-Base interactions energy: -253.468 where: short stacking energy: -119.650 Base-Backbone interact. energy: -0.143 local terms energy: -114.780621 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -24.794 flat angles P-C4'-P energy: -13.939 tors. eta vs tors. theta energy: -26.750 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -365.010070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.010070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.589055 (E_RNA) where: Base-Base interactions energy: -257.107 where: short stacking energy: -109.849 Base-Backbone interact. energy: -0.539 local terms energy: -107.943214 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -25.186 flat angles C4'-P-C4' energy: -26.320 flat angles P-C4'-P energy: -4.416 tors. eta vs tors. theta energy: -27.620 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -342.922160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.922160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.123751 (E_RNA) where: Base-Base interactions energy: -229.492 where: short stacking energy: -82.687 Base-Backbone interact. energy: -1.008 local terms energy: -112.623570 where: bonds (distance) C4'-P energy: -21.504 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -24.074 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -18.126 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -318.225073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.225073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.716611 (E_RNA) where: Base-Base interactions energy: -209.417 where: short stacking energy: -87.568 Base-Backbone interact. energy: -1.017 local terms energy: -108.282844 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -16.446 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -19.782 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -314.631997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.631997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.333088 (E_RNA) where: Base-Base interactions energy: -227.089 where: short stacking energy: -95.681 Base-Backbone interact. energy: -0.449 local terms energy: -87.795751 where: bonds (distance) C4'-P energy: -17.761 bonds (distance) P-C4' energy: -16.425 flat angles C4'-P-C4' energy: -21.513 flat angles P-C4'-P energy: -13.103 tors. eta vs tors. theta energy: -18.994 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -302.602977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.602977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.774108 (E_RNA) where: Base-Base interactions energy: -202.802 where: short stacking energy: -78.416 Base-Backbone interact. energy: -0.689 local terms energy: -99.282547 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -27.211 flat angles P-C4'-P energy: -11.804 tors. eta vs tors. theta energy: -12.686 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -271.555276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.555276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.236229 (E_RNA) where: Base-Base interactions energy: -185.771 where: short stacking energy: -85.290 Base-Backbone interact. energy: -0.572 local terms energy: -93.761843 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -16.123 flat angles P-C4'-P energy: -13.676 tors. eta vs tors. theta energy: -15.652 Dist. restrs. and SS energy: 6.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.869 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -263.653768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.653768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.368549 (E_RNA) where: Base-Base interactions energy: -195.809 where: short stacking energy: -82.585 Base-Backbone interact. energy: -0.770 local terms energy: -70.789322 where: bonds (distance) C4'-P energy: -16.565 bonds (distance) P-C4' energy: -17.730 flat angles C4'-P-C4' energy: -13.554 flat angles P-C4'-P energy: -14.540 tors. eta vs tors. theta energy: -8.401 Dist. restrs. and SS energy: 3.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -421.654608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.654608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.805395 (E_RNA) where: Base-Base interactions energy: -287.987 where: short stacking energy: -128.205 Base-Backbone interact. energy: -0.200 local terms energy: -133.618187 where: bonds (distance) C4'-P energy: -22.415 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -24.749 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -37.416 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -374.507131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.507131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.612563 (E_RNA) where: Base-Base interactions energy: -251.114 where: short stacking energy: -110.579 Base-Backbone interact. energy: -0.172 local terms energy: -123.326064 where: bonds (distance) C4'-P energy: -23.918 bonds (distance) P-C4' energy: -29.741 flat angles C4'-P-C4' energy: -25.140 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -25.421 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -370.053715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.053715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.187765 (E_RNA) where: Base-Base interactions energy: -262.146 where: short stacking energy: -115.788 Base-Backbone interact. energy: -0.613 local terms energy: -107.428896 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -15.933 flat angles C4'-P-C4' energy: -24.659 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: -26.101 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -372.084777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.084777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.689205 (E_RNA) where: Base-Base interactions energy: -258.507 where: short stacking energy: -113.495 Base-Backbone interact. energy: -0.582 local terms energy: -113.600195 where: bonds (distance) C4'-P energy: -25.040 bonds (distance) P-C4' energy: -21.582 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -11.192 tors. eta vs tors. theta energy: -27.512 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -368.269965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.269965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.438155 (E_RNA) where: Base-Base interactions energy: -256.291 where: short stacking energy: -103.583 Base-Backbone interact. energy: -0.920 local terms energy: -111.227490 where: bonds (distance) C4'-P energy: -26.327 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -25.425 flat angles P-C4'-P energy: -18.025 tors. eta vs tors. theta energy: -20.384 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -331.963245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.963245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.007786 (E_RNA) where: Base-Base interactions energy: -230.275 where: short stacking energy: -95.601 Base-Backbone interact. energy: -1.494 local terms energy: -100.238891 where: bonds (distance) C4'-P energy: -19.504 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -20.680 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -18.059 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -321.581169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.581169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.763503 (E_RNA) where: Base-Base interactions energy: -223.478 where: short stacking energy: -91.431 Base-Backbone interact. energy: 3.025 local terms energy: -101.310881 where: bonds (distance) C4'-P energy: -18.581 bonds (distance) P-C4' energy: -30.480 flat angles C4'-P-C4' energy: -21.232 flat angles P-C4'-P energy: -11.321 tors. eta vs tors. theta energy: -19.698 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -324.446022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.446022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.847934 (E_RNA) where: Base-Base interactions energy: -221.211 where: short stacking energy: -92.943 Base-Backbone interact. energy: -0.902 local terms energy: -102.735184 where: bonds (distance) C4'-P energy: -21.757 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -24.664 flat angles P-C4'-P energy: -11.623 tors. eta vs tors. theta energy: -19.703 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -278.423105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.423105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.864568 (E_RNA) where: Base-Base interactions energy: -183.167 where: short stacking energy: -80.606 Base-Backbone interact. energy: -0.286 local terms energy: -102.423797 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -18.592 flat angles P-C4'-P energy: -14.501 tors. eta vs tors. theta energy: -16.500 Dist. restrs. and SS energy: 5.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.012 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -253.522623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.522623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.200220 (E_RNA) where: Base-Base interactions energy: -185.880 where: short stacking energy: -61.977 Base-Backbone interact. energy: 0.557 local terms energy: -68.877657 where: bonds (distance) C4'-P energy: -17.299 bonds (distance) P-C4' energy: -19.472 flat angles C4'-P-C4' energy: -17.813 flat angles P-C4'-P energy: -6.199 tors. eta vs tors. theta energy: -8.095 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -410.383967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.383967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.566615 (E_RNA) where: Base-Base interactions energy: -279.815 where: short stacking energy: -125.011 Base-Backbone interact. energy: -0.925 local terms energy: -129.826334 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -30.840 flat angles C4'-P-C4' energy: -22.954 flat angles P-C4'-P energy: -18.219 tors. eta vs tors. theta energy: -35.983 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -379.911077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.911077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.978621 (E_RNA) where: Base-Base interactions energy: -258.554 where: short stacking energy: -108.942 Base-Backbone interact. energy: -0.370 local terms energy: -121.054150 where: bonds (distance) C4'-P energy: -28.223 bonds (distance) P-C4' energy: -22.928 flat angles C4'-P-C4' energy: -25.115 flat angles P-C4'-P energy: -14.722 tors. eta vs tors. theta energy: -30.066 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -389.381077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.381077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.455105 (E_RNA) where: Base-Base interactions energy: -261.907 where: short stacking energy: -117.097 Base-Backbone interact. energy: -1.141 local terms energy: -126.407746 where: bonds (distance) C4'-P energy: -23.450 bonds (distance) P-C4' energy: -23.214 flat angles C4'-P-C4' energy: -27.518 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -29.022 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -359.398351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.398351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.482566 (E_RNA) where: Base-Base interactions energy: -245.970 where: short stacking energy: -101.832 Base-Backbone interact. energy: -0.362 local terms energy: -113.151210 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -22.358 flat angles P-C4'-P energy: -19.033 tors. eta vs tors. theta energy: -23.614 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -384.797655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.797655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.051578 (E_RNA) where: Base-Base interactions energy: -269.557 where: short stacking energy: -117.099 Base-Backbone interact. energy: -0.828 local terms energy: -114.666049 where: bonds (distance) C4'-P energy: -22.324 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -23.250 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -24.011 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -346.382316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.382316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.493174 (E_RNA) where: Base-Base interactions energy: -235.221 where: short stacking energy: -95.412 Base-Backbone interact. energy: -0.635 local terms energy: -110.637356 where: bonds (distance) C4'-P energy: -19.898 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -24.740 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -23.202 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -311.988119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.988119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.965313 (E_RNA) where: Base-Base interactions energy: -205.522 where: short stacking energy: -90.250 Base-Backbone interact. energy: -0.685 local terms energy: -107.758046 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -22.776 flat angles C4'-P-C4' energy: -24.739 flat angles P-C4'-P energy: -15.963 tors. eta vs tors. theta energy: -23.250 Dist. restrs. and SS energy: 1.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -312.676171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.676171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.905813 (E_RNA) where: Base-Base interactions energy: -208.342 where: short stacking energy: -84.613 Base-Backbone interact. energy: -0.544 local terms energy: -104.019541 where: bonds (distance) C4'-P energy: -24.527 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -27.545 flat angles P-C4'-P energy: -15.421 tors. eta vs tors. theta energy: -11.359 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -273.224417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.224417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.916434 (E_RNA) where: Base-Base interactions energy: -201.233 where: short stacking energy: -79.967 Base-Backbone interact. energy: 0.844 local terms energy: -76.527782 where: bonds (distance) C4'-P energy: -21.156 bonds (distance) P-C4' energy: -18.563 flat angles C4'-P-C4' energy: -16.169 flat angles P-C4'-P energy: -11.771 tors. eta vs tors. theta energy: -8.869 Dist. restrs. and SS energy: 3.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -247.343586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.343586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.853193 (E_RNA) where: Base-Base interactions energy: -181.975 where: short stacking energy: -78.011 Base-Backbone interact. energy: -0.349 local terms energy: -73.097236 where: bonds (distance) C4'-P energy: -18.988 bonds (distance) P-C4' energy: -9.912 flat angles C4'-P-C4' energy: -19.121 flat angles P-C4'-P energy: -7.314 tors. eta vs tors. theta energy: -17.763 Dist. restrs. and SS energy: 7.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.568 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -383.460103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.460103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.500549 (E_RNA) where: Base-Base interactions energy: -272.186 where: short stacking energy: -117.411 Base-Backbone interact. energy: -0.806 local terms energy: -110.507749 where: bonds (distance) C4'-P energy: -19.938 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -25.476 flat angles P-C4'-P energy: -11.226 tors. eta vs tors. theta energy: -28.493 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -378.384794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.384794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.443721 (E_RNA) where: Base-Base interactions energy: -256.136 where: short stacking energy: -114.249 Base-Backbone interact. energy: -1.027 local terms energy: -121.569214 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -27.549 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -15.593 tors. eta vs tors. theta energy: -25.326 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -374.998974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.998974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.132994 (E_RNA) where: Base-Base interactions energy: -252.832 where: short stacking energy: -116.686 Base-Backbone interact. energy: -1.477 local terms energy: -121.086654 where: bonds (distance) C4'-P energy: -22.134 bonds (distance) P-C4' energy: -28.538 flat angles C4'-P-C4' energy: -26.428 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -26.245 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -364.498000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.498000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.669031 (E_RNA) where: Base-Base interactions energy: -243.105 where: short stacking energy: -96.388 Base-Backbone interact. energy: -0.269 local terms energy: -121.295509 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -28.194 flat angles C4'-P-C4' energy: -26.719 flat angles P-C4'-P energy: -14.742 tors. eta vs tors. theta energy: -24.055 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -345.122391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.122391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.392126 (E_RNA) where: Base-Base interactions energy: -240.513 where: short stacking energy: -99.539 Base-Backbone interact. energy: 1.047 local terms energy: -105.926627 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -22.296 flat angles P-C4'-P energy: -12.187 tors. eta vs tors. theta energy: -22.240 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -320.935453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.935453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.564822 (E_RNA) where: Base-Base interactions energy: -205.757 where: short stacking energy: -84.346 Base-Backbone interact. energy: -0.392 local terms energy: -115.415010 where: bonds (distance) C4'-P energy: -28.923 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -24.461 flat angles P-C4'-P energy: -17.186 tors. eta vs tors. theta energy: -17.886 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -307.627836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.627836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.362192 (E_RNA) where: Base-Base interactions energy: -202.871 where: short stacking energy: -85.512 Base-Backbone interact. energy: -0.612 local terms energy: -104.878741 where: bonds (distance) C4'-P energy: -28.289 bonds (distance) P-C4' energy: -22.845 flat angles C4'-P-C4' energy: -19.632 flat angles P-C4'-P energy: -17.437 tors. eta vs tors. theta energy: -16.676 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -302.575797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.575797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.864533 (E_RNA) where: Base-Base interactions energy: -210.348 where: short stacking energy: -87.693 Base-Backbone interact. energy: -0.624 local terms energy: -91.892653 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -20.494 flat angles C4'-P-C4' energy: -23.018 flat angles P-C4'-P energy: -10.392 tors. eta vs tors. theta energy: -15.013 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -277.838885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.838885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.892026 (E_RNA) where: Base-Base interactions energy: -193.674 where: short stacking energy: -76.245 Base-Backbone interact. energy: -0.387 local terms energy: -84.830752 where: bonds (distance) C4'-P energy: -16.604 bonds (distance) P-C4' energy: -23.510 flat angles C4'-P-C4' energy: -18.128 flat angles P-C4'-P energy: -11.725 tors. eta vs tors. theta energy: -14.865 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -249.519726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.519726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.457725 (E_RNA) where: Base-Base interactions energy: -176.033 where: short stacking energy: -76.943 Base-Backbone interact. energy: -0.735 local terms energy: -79.689210 where: bonds (distance) C4'-P energy: -15.513 bonds (distance) P-C4' energy: -18.011 flat angles C4'-P-C4' energy: -20.453 flat angles P-C4'-P energy: -11.219 tors. eta vs tors. theta energy: -14.493 Dist. restrs. and SS energy: 6.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -388.368745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.368745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.393744 (E_RNA) where: Base-Base interactions energy: -267.739 where: short stacking energy: -108.483 Base-Backbone interact. energy: -1.095 local terms energy: -119.559257 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -25.707 flat angles P-C4'-P energy: -16.204 tors. eta vs tors. theta energy: -25.669 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -389.666774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.666774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.879250 (E_RNA) where: Base-Base interactions energy: -252.798 where: short stacking energy: -114.771 Base-Backbone interact. energy: -0.470 local terms energy: -136.610783 where: bonds (distance) C4'-P energy: -29.406 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -25.129 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -30.250 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -373.557140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.557140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.788054 (E_RNA) where: Base-Base interactions energy: -257.721 where: short stacking energy: -105.535 Base-Backbone interact. energy: -1.203 local terms energy: -114.863220 where: bonds (distance) C4'-P energy: -23.339 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -26.694 flat angles P-C4'-P energy: -17.839 tors. eta vs tors. theta energy: -21.837 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -367.980209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.980209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.199310 (E_RNA) where: Base-Base interactions energy: -248.037 where: short stacking energy: -109.894 Base-Backbone interact. energy: -0.855 local terms energy: -119.307644 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -22.606 flat angles C4'-P-C4' energy: -28.441 flat angles P-C4'-P energy: -17.607 tors. eta vs tors. theta energy: -30.844 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -355.211463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.211463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.509808 (E_RNA) where: Base-Base interactions energy: -245.396 where: short stacking energy: -106.831 Base-Backbone interact. energy: -1.066 local terms energy: -109.048658 where: bonds (distance) C4'-P energy: -20.419 bonds (distance) P-C4' energy: -21.197 flat angles C4'-P-C4' energy: -26.481 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: -23.755 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -334.575732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.575732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.581606 (E_RNA) where: Base-Base interactions energy: -229.335 where: short stacking energy: -91.015 Base-Backbone interact. energy: -0.110 local terms energy: -105.136549 where: bonds (distance) C4'-P energy: -20.644 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -22.961 flat angles P-C4'-P energy: -14.789 tors. eta vs tors. theta energy: -27.195 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -308.484540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.484540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.823967 (E_RNA) where: Base-Base interactions energy: -205.953 where: short stacking energy: -84.147 Base-Backbone interact. energy: -0.617 local terms energy: -102.253629 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -20.200 flat angles C4'-P-C4' energy: -25.812 flat angles P-C4'-P energy: -14.226 tors. eta vs tors. theta energy: -16.392 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -322.869930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.869930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.181520 (E_RNA) where: Base-Base interactions energy: -226.773 where: short stacking energy: -100.470 Base-Backbone interact. energy: -0.633 local terms energy: -95.775525 where: bonds (distance) C4'-P energy: -18.943 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -21.254 flat angles P-C4'-P energy: -14.528 tors. eta vs tors. theta energy: -18.395 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -277.835161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.835161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.791092 (E_RNA) where: Base-Base interactions energy: -193.312 where: short stacking energy: -81.867 Base-Backbone interact. energy: -1.545 local terms energy: -84.934357 where: bonds (distance) C4'-P energy: -12.249 bonds (distance) P-C4' energy: -21.403 flat angles C4'-P-C4' energy: -15.933 flat angles P-C4'-P energy: -17.088 tors. eta vs tors. theta energy: -18.261 Dist. restrs. and SS energy: 1.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -278.740622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.740622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.244214 (E_RNA) where: Base-Base interactions energy: -196.994 where: short stacking energy: -81.470 Base-Backbone interact. energy: -0.043 local terms energy: -89.059274 where: bonds (distance) C4'-P energy: -13.168 bonds (distance) P-C4' energy: -24.516 flat angles C4'-P-C4' energy: -23.245 flat angles P-C4'-P energy: -14.457 tors. eta vs tors. theta energy: -13.673 Dist. restrs. and SS energy: 6.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.852 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -394.608691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.608691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.686619 (E_RNA) where: Base-Base interactions energy: -275.226 where: short stacking energy: -118.374 Base-Backbone interact. energy: -0.441 local terms energy: -119.018950 where: bonds (distance) C4'-P energy: -29.198 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -25.602 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -21.794 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -395.610703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.610703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.627045 (E_RNA) where: Base-Base interactions energy: -266.642 where: short stacking energy: -116.749 Base-Backbone interact. energy: -0.705 local terms energy: -128.279483 where: bonds (distance) C4'-P energy: -21.286 bonds (distance) P-C4' energy: -27.821 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -18.366 tors. eta vs tors. theta energy: -30.679 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -370.218744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.218744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.447932 (E_RNA) where: Base-Base interactions energy: -257.487 where: short stacking energy: -106.246 Base-Backbone interact. energy: 0.939 local terms energy: -113.899832 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -24.731 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -20.534 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -376.140846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.140846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.146394 (E_RNA) where: Base-Base interactions energy: -254.672 where: short stacking energy: -117.866 Base-Backbone interact. energy: -1.132 local terms energy: -120.342258 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -26.631 flat angles C4'-P-C4' energy: -24.306 flat angles P-C4'-P energy: -19.000 tors. eta vs tors. theta energy: -26.571 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -348.769367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.769367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.884204 (E_RNA) where: Base-Base interactions energy: -235.803 where: short stacking energy: -96.877 Base-Backbone interact. energy: -0.215 local terms energy: -114.904438 where: bonds (distance) C4'-P energy: -23.040 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -26.002 flat angles P-C4'-P energy: -14.651 tors. eta vs tors. theta energy: -23.922 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.038 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -314.346876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.346876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.400014 (E_RNA) where: Base-Base interactions energy: -219.809 where: short stacking energy: -81.735 Base-Backbone interact. energy: -1.229 local terms energy: -93.362487 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -18.698 flat angles P-C4'-P energy: -13.486 tors. eta vs tors. theta energy: -11.117 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -340.820215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.820215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.963099 (E_RNA) where: Base-Base interactions energy: -226.954 where: short stacking energy: -91.892 Base-Backbone interact. energy: 0.219 local terms energy: -114.228209 where: bonds (distance) C4'-P energy: -26.791 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -22.626 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: -23.247 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -267.853078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.853078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.594672 (E_RNA) where: Base-Base interactions energy: -184.841 where: short stacking energy: -81.798 Base-Backbone interact. energy: -0.444 local terms energy: -86.309402 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -20.336 flat angles C4'-P-C4' energy: -13.840 flat angles P-C4'-P energy: -14.083 tors. eta vs tors. theta energy: -13.356 Dist. restrs. and SS energy: 3.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -305.802692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.802692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.152245 (E_RNA) where: Base-Base interactions energy: -210.895 where: short stacking energy: -83.945 Base-Backbone interact. energy: -2.024 local terms energy: -93.232714 where: bonds (distance) C4'-P energy: -15.467 bonds (distance) P-C4' energy: -23.297 flat angles C4'-P-C4' energy: -19.880 flat angles P-C4'-P energy: -17.367 tors. eta vs tors. theta energy: -17.221 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -281.448029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.448029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.875746 (E_RNA) where: Base-Base interactions energy: -188.485 where: short stacking energy: -88.846 Base-Backbone interact. energy: -0.483 local terms energy: -99.908055 where: bonds (distance) C4'-P energy: -18.030 bonds (distance) P-C4' energy: -23.058 flat angles C4'-P-C4' energy: -21.219 flat angles P-C4'-P energy: -14.158 tors. eta vs tors. theta energy: -23.443 Dist. restrs. and SS energy: 7.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -379.140213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.140213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.480111 (E_RNA) where: Base-Base interactions energy: -253.494 where: short stacking energy: -110.530 Base-Backbone interact. energy: 0.650 local terms energy: -126.635924 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -24.938 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -378.287645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.287645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.289413 (E_RNA) where: Base-Base interactions energy: -270.123 where: short stacking energy: -105.812 Base-Backbone interact. energy: -1.492 local terms energy: -106.673727 where: bonds (distance) C4'-P energy: -20.103 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -22.682 flat angles P-C4'-P energy: -14.389 tors. eta vs tors. theta energy: -23.197 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -367.072807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.072807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.161344 (E_RNA) where: Base-Base interactions energy: -254.086 where: short stacking energy: -105.026 Base-Backbone interact. energy: -1.369 local terms energy: -111.705941 where: bonds (distance) C4'-P energy: -24.100 bonds (distance) P-C4' energy: -25.149 flat angles C4'-P-C4' energy: -24.265 flat angles P-C4'-P energy: -12.603 tors. eta vs tors. theta energy: -25.589 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -356.478949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.478949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.580421 (E_RNA) where: Base-Base interactions energy: -241.656 where: short stacking energy: -103.995 Base-Backbone interact. energy: -0.862 local terms energy: -114.062334 where: bonds (distance) C4'-P energy: -24.075 bonds (distance) P-C4' energy: -25.939 flat angles C4'-P-C4' energy: -22.951 flat angles P-C4'-P energy: -14.076 tors. eta vs tors. theta energy: -27.020 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -343.574784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.574784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.630848 (E_RNA) where: Base-Base interactions energy: -237.855 where: short stacking energy: -105.460 Base-Backbone interact. energy: -1.046 local terms energy: -104.921316 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -19.561 flat angles C4'-P-C4' energy: -26.359 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -20.404 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -326.941681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.941681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.214489 (E_RNA) where: Base-Base interactions energy: -217.020 where: short stacking energy: -85.342 Base-Backbone interact. energy: -0.499 local terms energy: -109.695454 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -24.077 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -15.227 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -327.937339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.937339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.064912 (E_RNA) where: Base-Base interactions energy: -221.292 where: short stacking energy: -91.516 Base-Backbone interact. energy: -1.152 local terms energy: -105.621227 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -21.049 flat angles P-C4'-P energy: -16.811 tors. eta vs tors. theta energy: -17.440 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -270.330663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.330663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.601277 (E_RNA) where: Base-Base interactions energy: -189.318 where: short stacking energy: -67.503 Base-Backbone interact. energy: -1.016 local terms energy: -84.266467 where: bonds (distance) C4'-P energy: -16.083 bonds (distance) P-C4' energy: -20.685 flat angles C4'-P-C4' energy: -15.356 flat angles P-C4'-P energy: -17.190 tors. eta vs tors. theta energy: -14.952 Dist. restrs. and SS energy: 4.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -285.955521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.955521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.776980 (E_RNA) where: Base-Base interactions energy: -190.156 where: short stacking energy: -88.856 Base-Backbone interact. energy: -0.399 local terms energy: -101.221677 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -23.012 flat angles C4'-P-C4' energy: -19.262 flat angles P-C4'-P energy: -11.312 tors. eta vs tors. theta energy: -21.484 Dist. restrs. and SS energy: 5.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -302.391741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.391741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.541277 (E_RNA) where: Base-Base interactions energy: -200.666 where: short stacking energy: -73.545 Base-Backbone interact. energy: -0.702 local terms energy: -101.173233 where: bonds (distance) C4'-P energy: -19.516 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -24.533 flat angles P-C4'-P energy: -10.333 tors. eta vs tors. theta energy: -18.055 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -385.765899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.765899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.879889 (E_RNA) where: Base-Base interactions energy: -260.005 where: short stacking energy: -120.503 Base-Backbone interact. energy: 0.273 local terms energy: -126.147969 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -29.883 flat angles C4'-P-C4' energy: -25.114 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -27.086 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -374.723668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.723668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.015242 (E_RNA) where: Base-Base interactions energy: -252.842 where: short stacking energy: -97.378 Base-Backbone interact. energy: -0.529 local terms energy: -121.644131 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -28.238 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -19.878 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -375.660017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.660017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.812890 (E_RNA) where: Base-Base interactions energy: -267.621 where: short stacking energy: -111.043 Base-Backbone interact. energy: -0.594 local terms energy: -107.597710 where: bonds (distance) C4'-P energy: -19.218 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -21.567 flat angles P-C4'-P energy: -16.061 tors. eta vs tors. theta energy: -22.312 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -358.356730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.356730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.462982 (E_RNA) where: Base-Base interactions energy: -244.726 where: short stacking energy: -109.499 Base-Backbone interact. energy: -0.274 local terms energy: -113.463053 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -15.867 tors. eta vs tors. theta energy: -24.479 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -336.275870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.275870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.698950 (E_RNA) where: Base-Base interactions energy: -228.392 where: short stacking energy: -99.124 Base-Backbone interact. energy: 0.150 local terms energy: -108.457504 where: bonds (distance) C4'-P energy: -17.358 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -24.790 flat angles P-C4'-P energy: -17.345 tors. eta vs tors. theta energy: -25.568 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -333.923577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.923577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.135531 (E_RNA) where: Base-Base interactions energy: -233.753 where: short stacking energy: -103.609 Base-Backbone interact. energy: -0.200 local terms energy: -100.183116 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -24.638 flat angles P-C4'-P energy: -10.550 tors. eta vs tors. theta energy: -22.513 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -315.533071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.533071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.056622 (E_RNA) where: Base-Base interactions energy: -225.718 where: short stacking energy: -92.241 Base-Backbone interact. energy: 0.713 local terms energy: -91.051376 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -23.583 flat angles C4'-P-C4' energy: -13.971 flat angles P-C4'-P energy: -12.376 tors. eta vs tors. theta energy: -16.459 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -268.967494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.967494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.953321 (E_RNA) where: Base-Base interactions energy: -183.887 where: short stacking energy: -78.095 Base-Backbone interact. energy: -0.289 local terms energy: -89.777085 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -19.662 flat angles C4'-P-C4' energy: -25.197 flat angles P-C4'-P energy: -11.697 tors. eta vs tors. theta energy: -12.737 Dist. restrs. and SS energy: 4.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -266.462409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.462409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.474857 (E_RNA) where: Base-Base interactions energy: -183.449 where: short stacking energy: -74.833 Base-Backbone interact. energy: -0.686 local terms energy: -86.340204 where: bonds (distance) C4'-P energy: -17.496 bonds (distance) P-C4' energy: -24.463 flat angles C4'-P-C4' energy: -18.162 flat angles P-C4'-P energy: -15.568 tors. eta vs tors. theta energy: -10.651 Dist. restrs. and SS energy: 4.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -309.703470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.703470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.051267 (E_RNA) where: Base-Base interactions energy: -219.554 where: short stacking energy: -89.548 Base-Backbone interact. energy: -0.313 local terms energy: -90.184307 where: bonds (distance) C4'-P energy: -23.517 bonds (distance) P-C4' energy: -21.039 flat angles C4'-P-C4' energy: -19.244 flat angles P-C4'-P energy: -11.965 tors. eta vs tors. theta energy: -14.419 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -368.682030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.682030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.929587 (E_RNA) where: Base-Base interactions energy: -257.754 where: short stacking energy: -104.357 Base-Backbone interact. energy: -1.418 local terms energy: -109.757556 where: bonds (distance) C4'-P energy: -19.472 bonds (distance) P-C4' energy: -25.891 flat angles C4'-P-C4' energy: -26.825 flat angles P-C4'-P energy: -14.513 tors. eta vs tors. theta energy: -23.056 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -385.542270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.542270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.706206 (E_RNA) where: Base-Base interactions energy: -263.392 where: short stacking energy: -113.587 Base-Backbone interact. energy: -1.017 local terms energy: -121.296255 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -27.911 flat angles P-C4'-P energy: -17.377 tors. eta vs tors. theta energy: -24.048 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -377.936437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.936437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.323271 (E_RNA) where: Base-Base interactions energy: -265.293 where: short stacking energy: -108.395 Base-Backbone interact. energy: -0.929 local terms energy: -112.100994 where: bonds (distance) C4'-P energy: -21.881 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -14.983 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -27.631 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -357.864398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.864398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.983208 (E_RNA) where: Base-Base interactions energy: -247.472 where: short stacking energy: -102.884 Base-Backbone interact. energy: 0.031 local terms energy: -110.542361 where: bonds (distance) C4'-P energy: -22.892 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -25.040 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -20.920 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -339.760014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.760014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.870437 (E_RNA) where: Base-Base interactions energy: -227.372 where: short stacking energy: -91.112 Base-Backbone interact. energy: -0.441 local terms energy: -112.056906 where: bonds (distance) C4'-P energy: -23.665 bonds (distance) P-C4' energy: -24.033 flat angles C4'-P-C4' energy: -27.598 flat angles P-C4'-P energy: -14.724 tors. eta vs tors. theta energy: -22.036 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -354.762624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.762624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.920426 (E_RNA) where: Base-Base interactions energy: -242.686 where: short stacking energy: -102.615 Base-Backbone interact. energy: -0.156 local terms energy: -112.078548 where: bonds (distance) C4'-P energy: -17.219 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -24.152 flat angles P-C4'-P energy: -15.869 tors. eta vs tors. theta energy: -26.394 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -315.617626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.617626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.925398 (E_RNA) where: Base-Base interactions energy: -220.024 where: short stacking energy: -85.109 Base-Backbone interact. energy: 0.137 local terms energy: -96.038543 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -17.429 flat angles C4'-P-C4' energy: -24.437 flat angles P-C4'-P energy: -15.996 tors. eta vs tors. theta energy: -15.477 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -268.626948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.626948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.755710 (E_RNA) where: Base-Base interactions energy: -185.432 where: short stacking energy: -84.810 Base-Backbone interact. energy: -0.309 local terms energy: -94.014902 where: bonds (distance) C4'-P energy: -22.904 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -18.179 flat angles P-C4'-P energy: -16.754 tors. eta vs tors. theta energy: -14.904 Dist. restrs. and SS energy: 11.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -309.724944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.724944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.984885 (E_RNA) where: Base-Base interactions energy: -211.919 where: short stacking energy: -84.010 Base-Backbone interact. energy: -0.087 local terms energy: -97.978614 where: bonds (distance) C4'-P energy: -21.869 bonds (distance) P-C4' energy: -30.601 flat angles C4'-P-C4' energy: -22.580 flat angles P-C4'-P energy: -9.214 tors. eta vs tors. theta energy: -13.715 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -273.903501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.903501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.883931 (E_RNA) where: Base-Base interactions energy: -186.094 where: short stacking energy: -73.859 Base-Backbone interact. energy: -1.181 local terms energy: -88.608975 where: bonds (distance) C4'-P energy: -14.294 bonds (distance) P-C4' energy: -22.973 flat angles C4'-P-C4' energy: -17.681 flat angles P-C4'-P energy: -19.835 tors. eta vs tors. theta energy: -13.826 Dist. restrs. and SS energy: 1.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -375.939252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.939252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.254999 (E_RNA) where: Base-Base interactions energy: -258.362 where: short stacking energy: -101.423 Base-Backbone interact. energy: -0.750 local terms energy: -117.143130 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -30.263 flat angles C4'-P-C4' energy: -26.820 flat angles P-C4'-P energy: -14.273 tors. eta vs tors. theta energy: -20.689 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -400.522899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.522899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.600341 (E_RNA) where: Base-Base interactions energy: -273.076 where: short stacking energy: -115.697 Base-Backbone interact. energy: -1.178 local terms energy: -126.345833 where: bonds (distance) C4'-P energy: -23.305 bonds (distance) P-C4' energy: -30.608 flat angles C4'-P-C4' energy: -26.616 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -24.205 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -371.801754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.801754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.801754 (E_RNA) where: Base-Base interactions energy: -252.410 where: short stacking energy: -108.846 Base-Backbone interact. energy: -1.858 local terms energy: -117.533776 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -26.281 flat angles C4'-P-C4' energy: -25.693 flat angles P-C4'-P energy: -14.510 tors. eta vs tors. theta energy: -25.969 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -345.003266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.003266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.207702 (E_RNA) where: Base-Base interactions energy: -241.102 where: short stacking energy: -105.895 Base-Backbone interact. energy: -0.384 local terms energy: -103.721696 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -19.795 flat angles C4'-P-C4' energy: -23.892 flat angles P-C4'-P energy: -14.525 tors. eta vs tors. theta energy: -22.139 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -346.597939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.597939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.673632 (E_RNA) where: Base-Base interactions energy: -233.040 where: short stacking energy: -93.707 Base-Backbone interact. energy: -0.375 local terms energy: -113.259030 where: bonds (distance) C4'-P energy: -23.421 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -25.956 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -23.261 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -319.634486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.634486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.826280 (E_RNA) where: Base-Base interactions energy: -221.887 where: short stacking energy: -94.712 Base-Backbone interact. energy: -1.113 local terms energy: -96.826330 where: bonds (distance) C4'-P energy: -16.545 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -21.529 flat angles P-C4'-P energy: -16.780 tors. eta vs tors. theta energy: -15.883 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -363.040578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.040578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.051568 (E_RNA) where: Base-Base interactions energy: -247.682 where: short stacking energy: -106.984 Base-Backbone interact. energy: -0.200 local terms energy: -115.538490 where: bonds (distance) C4'-P energy: -24.353 bonds (distance) P-C4' energy: -23.784 flat angles C4'-P-C4' energy: -25.219 flat angles P-C4'-P energy: -12.534 tors. eta vs tors. theta energy: -29.648 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -314.516358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.516358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.540577 (E_RNA) where: Base-Base interactions energy: -221.832 where: short stacking energy: -79.866 Base-Backbone interact. energy: -0.128 local terms energy: -92.580269 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -18.618 flat angles P-C4'-P energy: -12.116 tors. eta vs tors. theta energy: -17.459 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -259.084638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.084638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.492538 (E_RNA) where: Base-Base interactions energy: -179.723 where: short stacking energy: -74.854 Base-Backbone interact. energy: -0.340 local terms energy: -84.429615 where: bonds (distance) C4'-P energy: -21.597 bonds (distance) P-C4' energy: -15.106 flat angles C4'-P-C4' energy: -24.057 flat angles P-C4'-P energy: -14.078 tors. eta vs tors. theta energy: -9.591 Dist. restrs. and SS energy: 5.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -257.856499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.856499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.514485 (E_RNA) where: Base-Base interactions energy: -183.730 where: short stacking energy: -73.522 Base-Backbone interact. energy: -0.526 local terms energy: -77.258675 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -13.973 flat angles C4'-P-C4' energy: -13.391 flat angles P-C4'-P energy: -10.995 tors. eta vs tors. theta energy: -12.654 Dist. restrs. and SS energy: 3.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -399.744890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.744890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.803471 (E_RNA) where: Base-Base interactions energy: -275.463 where: short stacking energy: -115.153 Base-Backbone interact. energy: -1.411 local terms energy: -122.929843 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -25.655 flat angles P-C4'-P energy: -18.492 tors. eta vs tors. theta energy: -24.845 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -369.130065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.130065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.353087 (E_RNA) where: Base-Base interactions energy: -268.335 where: short stacking energy: -106.937 Base-Backbone interact. energy: -0.227 local terms energy: -100.790946 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -19.265 flat angles C4'-P-C4' energy: -19.415 flat angles P-C4'-P energy: -20.579 tors. eta vs tors. theta energy: -19.640 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -363.161698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.161698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.259766 (E_RNA) where: Base-Base interactions energy: -246.187 where: short stacking energy: -105.004 Base-Backbone interact. energy: -1.080 local terms energy: -115.992577 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -25.522 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -17.601 tors. eta vs tors. theta energy: -18.718 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -356.561900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.561900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.676594 (E_RNA) where: Base-Base interactions energy: -239.962 where: short stacking energy: -105.715 Base-Backbone interact. energy: -0.136 local terms energy: -116.579472 where: bonds (distance) C4'-P energy: -27.842 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -14.270 tors. eta vs tors. theta energy: -20.326 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -340.149108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.149108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.222891 (E_RNA) where: Base-Base interactions energy: -236.007 where: short stacking energy: -101.583 Base-Backbone interact. energy: -0.036 local terms energy: -104.179612 where: bonds (distance) C4'-P energy: -24.750 bonds (distance) P-C4' energy: -22.245 flat angles C4'-P-C4' energy: -19.945 flat angles P-C4'-P energy: -15.371 tors. eta vs tors. theta energy: -21.869 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -331.350220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.350220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.482479 (E_RNA) where: Base-Base interactions energy: -230.911 where: short stacking energy: -97.044 Base-Backbone interact. energy: -0.627 local terms energy: -99.943859 where: bonds (distance) C4'-P energy: -24.179 bonds (distance) P-C4' energy: -22.332 flat angles C4'-P-C4' energy: -20.394 flat angles P-C4'-P energy: -13.386 tors. eta vs tors. theta energy: -19.653 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -332.603622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.603622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.856993 (E_RNA) where: Base-Base interactions energy: -225.469 where: short stacking energy: -96.634 Base-Backbone interact. energy: -0.736 local terms energy: -107.082206 where: bonds (distance) C4'-P energy: -17.761 bonds (distance) P-C4' energy: -30.762 flat angles C4'-P-C4' energy: -25.269 flat angles P-C4'-P energy: -11.101 tors. eta vs tors. theta energy: -22.190 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -309.968160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.968160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.319955 (E_RNA) where: Base-Base interactions energy: -213.006 where: short stacking energy: -81.376 Base-Backbone interact. energy: -0.299 local terms energy: -97.015603 where: bonds (distance) C4'-P energy: -15.092 bonds (distance) P-C4' energy: -31.045 flat angles C4'-P-C4' energy: -18.582 flat angles P-C4'-P energy: -14.418 tors. eta vs tors. theta energy: -17.878 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -271.017164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.017164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.634393 (E_RNA) where: Base-Base interactions energy: -192.203 where: short stacking energy: -83.393 Base-Backbone interact. energy: -0.839 local terms energy: -81.592180 where: bonds (distance) C4'-P energy: -15.237 bonds (distance) P-C4' energy: -19.623 flat angles C4'-P-C4' energy: -15.551 flat angles P-C4'-P energy: -15.401 tors. eta vs tors. theta energy: -15.780 Dist. restrs. and SS energy: 3.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -271.767717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.767717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.683031 (E_RNA) where: Base-Base interactions energy: -192.104 where: short stacking energy: -85.889 Base-Backbone interact. energy: -0.284 local terms energy: -84.295096 where: bonds (distance) C4'-P energy: -15.211 bonds (distance) P-C4' energy: -21.262 flat angles C4'-P-C4' energy: -22.232 flat angles P-C4'-P energy: -11.985 tors. eta vs tors. theta energy: -13.605 Dist. restrs. and SS energy: 4.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -394.695126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.695126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.695126 (E_RNA) where: Base-Base interactions energy: -278.271 where: short stacking energy: -116.623 Base-Backbone interact. energy: -1.628 local terms energy: -114.795617 where: bonds (distance) C4'-P energy: -23.417 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -24.423 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -22.729 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -380.107333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.107333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.110952 (E_RNA) where: Base-Base interactions energy: -253.196 where: short stacking energy: -105.271 Base-Backbone interact. energy: -1.205 local terms energy: -125.710082 where: bonds (distance) C4'-P energy: -28.911 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -18.917 tors. eta vs tors. theta energy: -21.763 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -369.815859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.815859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.952256 (E_RNA) where: Base-Base interactions energy: -259.277 where: short stacking energy: -104.996 Base-Backbone interact. energy: -1.330 local terms energy: -109.345507 where: bonds (distance) C4'-P energy: -25.210 bonds (distance) P-C4' energy: -23.140 flat angles C4'-P-C4' energy: -22.416 flat angles P-C4'-P energy: -17.666 tors. eta vs tors. theta energy: -20.913 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -341.229537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.229537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.327642 (E_RNA) where: Base-Base interactions energy: -226.295 where: short stacking energy: -88.260 Base-Backbone interact. energy: -0.427 local terms energy: -114.606133 where: bonds (distance) C4'-P energy: -30.227 bonds (distance) P-C4' energy: -26.829 flat angles C4'-P-C4' energy: -21.979 flat angles P-C4'-P energy: -15.634 tors. eta vs tors. theta energy: -19.937 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -331.870996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.870996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.373627 (E_RNA) where: Base-Base interactions energy: -225.181 where: short stacking energy: -100.004 Base-Backbone interact. energy: -0.136 local terms energy: -107.057102 where: bonds (distance) C4'-P energy: -20.236 bonds (distance) P-C4' energy: -20.783 flat angles C4'-P-C4' energy: -24.819 flat angles P-C4'-P energy: -17.459 tors. eta vs tors. theta energy: -23.760 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -326.070233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.070233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.114680 (E_RNA) where: Base-Base interactions energy: -226.744 where: short stacking energy: -98.650 Base-Backbone interact. energy: -0.846 local terms energy: -98.523840 where: bonds (distance) C4'-P energy: -15.525 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -22.280 flat angles P-C4'-P energy: -12.225 tors. eta vs tors. theta energy: -20.680 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -334.720734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.720734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.107530 (E_RNA) where: Base-Base interactions energy: -230.895 where: short stacking energy: -103.836 Base-Backbone interact. energy: 0.328 local terms energy: -105.176599 where: bonds (distance) C4'-P energy: -16.929 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -20.231 flat angles P-C4'-P energy: -14.405 tors. eta vs tors. theta energy: -26.470 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -322.672425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.672425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.758264 (E_RNA) where: Base-Base interactions energy: -228.373 where: short stacking energy: -96.745 Base-Backbone interact. energy: 1.721 local terms energy: -96.107103 where: bonds (distance) C4'-P energy: -19.129 bonds (distance) P-C4' energy: -17.937 flat angles C4'-P-C4' energy: -19.436 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -19.579 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -248.398411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.398411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.857947 (E_RNA) where: Base-Base interactions energy: -177.426 where: short stacking energy: -66.425 Base-Backbone interact. energy: 3.337 local terms energy: -76.768608 where: bonds (distance) C4'-P energy: -18.456 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -23.146 flat angles P-C4'-P energy: -14.203 tors. eta vs tors. theta energy: -5.543 Dist. restrs. and SS energy: 2.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -261.766422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.766422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.400303 (E_RNA) where: Base-Base interactions energy: -185.148 where: short stacking energy: -78.996 Base-Backbone interact. energy: 1.413 local terms energy: -83.665311 where: bonds (distance) C4'-P energy: -16.485 bonds (distance) P-C4' energy: -21.730 flat angles C4'-P-C4' energy: -26.469 flat angles P-C4'-P energy: -3.462 tors. eta vs tors. theta energy: -15.518 Dist. restrs. and SS energy: 5.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -403.014969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.014969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.261662 (E_RNA) where: Base-Base interactions energy: -283.999 where: short stacking energy: -123.126 Base-Backbone interact. energy: -1.521 local terms energy: -117.741673 where: bonds (distance) C4'-P energy: -24.477 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -22.746 flat angles P-C4'-P energy: -19.078 tors. eta vs tors. theta energy: -26.750 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -371.058901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.058901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.377226 (E_RNA) where: Base-Base interactions energy: -244.496 where: short stacking energy: -104.048 Base-Backbone interact. energy: -1.748 local terms energy: -125.133091 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -16.031 tors. eta vs tors. theta energy: -24.467 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -377.028783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.028783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.082858 (E_RNA) where: Base-Base interactions energy: -248.590 where: short stacking energy: -104.046 Base-Backbone interact. energy: 0.273 local terms energy: -128.765488 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: -23.016 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -364.529789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.529789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.603124 (E_RNA) where: Base-Base interactions energy: -256.043 where: short stacking energy: -102.422 Base-Backbone interact. energy: 0.607 local terms energy: -109.167107 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -21.048 flat angles P-C4'-P energy: -16.845 tors. eta vs tors. theta energy: -24.472 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -337.870726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.870726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.085384 (E_RNA) where: Base-Base interactions energy: -235.446 where: short stacking energy: -101.009 Base-Backbone interact. energy: -0.592 local terms energy: -102.047596 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -19.637 flat angles C4'-P-C4' energy: -26.277 flat angles P-C4'-P energy: -17.588 tors. eta vs tors. theta energy: -16.401 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -327.959929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.959929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.000915 (E_RNA) where: Base-Base interactions energy: -224.351 where: short stacking energy: -86.044 Base-Backbone interact. energy: -0.212 local terms energy: -103.438678 where: bonds (distance) C4'-P energy: -16.405 bonds (distance) P-C4' energy: -20.341 flat angles C4'-P-C4' energy: -25.853 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -20.306 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -321.442536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.442536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.500037 (E_RNA) where: Base-Base interactions energy: -222.994 where: short stacking energy: -86.408 Base-Backbone interact. energy: -0.972 local terms energy: -97.534332 where: bonds (distance) C4'-P energy: -20.179 bonds (distance) P-C4' energy: -21.051 flat angles C4'-P-C4' energy: -26.885 flat angles P-C4'-P energy: -12.420 tors. eta vs tors. theta energy: -16.999 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -336.543005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.543005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.572958 (E_RNA) where: Base-Base interactions energy: -239.607 where: short stacking energy: -101.838 Base-Backbone interact. energy: -0.254 local terms energy: -96.895238 where: bonds (distance) C4'-P energy: -14.085 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -25.993 flat angles P-C4'-P energy: -10.927 tors. eta vs tors. theta energy: -22.175 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -260.640199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.640199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.400994 (E_RNA) where: Base-Base interactions energy: -185.496 where: short stacking energy: -73.753 Base-Backbone interact. energy: 1.131 local terms energy: -79.036165 where: bonds (distance) C4'-P energy: -20.705 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -18.635 flat angles P-C4'-P energy: -11.028 tors. eta vs tors. theta energy: -3.094 Dist. restrs. and SS energy: 2.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -253.097747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.097747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.812252 (E_RNA) where: Base-Base interactions energy: -174.077 where: short stacking energy: -64.656 Base-Backbone interact. energy: -0.409 local terms energy: -84.326061 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -18.976 flat angles P-C4'-P energy: -10.498 tors. eta vs tors. theta energy: -13.160 Dist. restrs. and SS energy: 5.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -397.299894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.299894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.299894 (E_RNA) where: Base-Base interactions energy: -281.719 where: short stacking energy: -120.760 Base-Backbone interact. energy: -1.163 local terms energy: -114.417467 where: bonds (distance) C4'-P energy: -23.781 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -19.208 flat angles P-C4'-P energy: -16.745 tors. eta vs tors. theta energy: -26.026 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -368.119426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.119426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.202226 (E_RNA) where: Base-Base interactions energy: -248.595 where: short stacking energy: -110.674 Base-Backbone interact. energy: -0.146 local terms energy: -119.461067 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -23.731 flat angles C4'-P-C4' energy: -23.992 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -25.801 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -370.606550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.606550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.001628 (E_RNA) where: Base-Base interactions energy: -254.669 where: short stacking energy: -102.037 Base-Backbone interact. energy: -0.524 local terms energy: -115.808529 where: bonds (distance) C4'-P energy: -24.965 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -25.585 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -25.287 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -366.154505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.154505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.342179 (E_RNA) where: Base-Base interactions energy: -252.824 where: short stacking energy: -104.877 Base-Backbone interact. energy: -0.843 local terms energy: -112.675082 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -18.878 flat angles C4'-P-C4' energy: -25.449 flat angles P-C4'-P energy: -16.298 tors. eta vs tors. theta energy: -26.279 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -330.025018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.025018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.116150 (E_RNA) where: Base-Base interactions energy: -244.755 where: short stacking energy: -108.384 Base-Backbone interact. energy: 1.080 local terms energy: -86.440839 where: bonds (distance) C4'-P energy: -7.639 bonds (distance) P-C4' energy: -22.581 flat angles C4'-P-C4' energy: -25.019 flat angles P-C4'-P energy: -9.492 tors. eta vs tors. theta energy: -21.711 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -321.081710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.081710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.302141 (E_RNA) where: Base-Base interactions energy: -218.705 where: short stacking energy: -88.781 Base-Backbone interact. energy: -0.101 local terms energy: -102.495663 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -22.711 flat angles P-C4'-P energy: -13.081 tors. eta vs tors. theta energy: -19.745 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -333.966879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.966879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.014910 (E_RNA) where: Base-Base interactions energy: -225.642 where: short stacking energy: -93.636 Base-Backbone interact. energy: -0.218 local terms energy: -108.155692 where: bonds (distance) C4'-P energy: -23.144 bonds (distance) P-C4' energy: -20.082 flat angles C4'-P-C4' energy: -24.977 flat angles P-C4'-P energy: -16.052 tors. eta vs tors. theta energy: -23.901 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -283.548378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.548378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.820852 (E_RNA) where: Base-Base interactions energy: -189.488 where: short stacking energy: -77.300 Base-Backbone interact. energy: -0.898 local terms energy: -95.434143 where: bonds (distance) C4'-P energy: -22.303 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -20.556 flat angles P-C4'-P energy: -16.335 tors. eta vs tors. theta energy: -11.938 Dist. restrs. and SS energy: 2.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -325.412840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.412840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.813808 (E_RNA) where: Base-Base interactions energy: -215.564 where: short stacking energy: -87.302 Base-Backbone interact. energy: -0.589 local terms energy: -111.002779 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -23.068 flat angles C4'-P-C4' energy: -27.518 flat angles P-C4'-P energy: -13.337 tors. eta vs tors. theta energy: -24.055 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.342 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -278.924423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.924423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.525539 (E_RNA) where: Base-Base interactions energy: -194.707 where: short stacking energy: -85.068 Base-Backbone interact. energy: -0.231 local terms energy: -91.887446 where: bonds (distance) C4'-P energy: -24.982 bonds (distance) P-C4' energy: -16.374 flat angles C4'-P-C4' energy: -17.788 flat angles P-C4'-P energy: -15.330 tors. eta vs tors. theta energy: -17.414 Dist. restrs. and SS energy: 7.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -394.686954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.686954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.798562 (E_RNA) where: Base-Base interactions energy: -262.412 where: short stacking energy: -119.808 Base-Backbone interact. energy: -0.438 local terms energy: -131.948927 where: bonds (distance) C4'-P energy: -28.753 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -17.053 tors. eta vs tors. theta energy: -30.945 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -391.496452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.496452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.672801 (E_RNA) where: Base-Base interactions energy: -263.107 where: short stacking energy: -113.953 Base-Backbone interact. energy: -1.549 local terms energy: -127.016955 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -25.738 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -29.019 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -371.114719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.114719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.229895 (E_RNA) where: Base-Base interactions energy: -254.941 where: short stacking energy: -109.857 Base-Backbone interact. energy: -1.078 local terms energy: -115.210829 where: bonds (distance) C4'-P energy: -17.136 bonds (distance) P-C4' energy: -29.222 flat angles C4'-P-C4' energy: -28.270 flat angles P-C4'-P energy: -14.831 tors. eta vs tors. theta energy: -25.751 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -368.807077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.807077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.172172 (E_RNA) where: Base-Base interactions energy: -255.686 where: short stacking energy: -106.073 Base-Backbone interact. energy: -2.350 local terms energy: -111.136203 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -21.804 flat angles P-C4'-P energy: -14.609 tors. eta vs tors. theta energy: -24.270 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -338.011171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.011171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.481742 (E_RNA) where: Base-Base interactions energy: -226.560 where: short stacking energy: -103.697 Base-Backbone interact. energy: -0.348 local terms energy: -111.573441 where: bonds (distance) C4'-P energy: -26.315 bonds (distance) P-C4' energy: -19.142 flat angles C4'-P-C4' energy: -20.689 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -22.272 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -318.538897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.538897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.122425 (E_RNA) where: Base-Base interactions energy: -219.594 where: short stacking energy: -87.359 Base-Backbone interact. energy: -1.348 local terms energy: -98.180277 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -22.346 flat angles C4'-P-C4' energy: -17.643 flat angles P-C4'-P energy: -14.781 tors. eta vs tors. theta energy: -18.770 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -325.330416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.330416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.392380 (E_RNA) where: Base-Base interactions energy: -229.330 where: short stacking energy: -96.431 Base-Backbone interact. energy: 0.489 local terms energy: -96.551685 where: bonds (distance) C4'-P energy: -18.032 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -17.031 flat angles P-C4'-P energy: -16.046 tors. eta vs tors. theta energy: -19.399 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -269.146360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.146360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.662080 (E_RNA) where: Base-Base interactions energy: -194.093 where: short stacking energy: -73.396 Base-Backbone interact. energy: -0.500 local terms energy: -75.068797 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -10.250 flat angles C4'-P-C4' energy: -17.486 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -8.477 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -307.569245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.569245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.109270 (E_RNA) where: Base-Base interactions energy: -210.260 where: short stacking energy: -82.994 Base-Backbone interact. energy: -0.074 local terms energy: -98.428110 where: bonds (distance) C4'-P energy: -16.966 bonds (distance) P-C4' energy: -22.193 flat angles C4'-P-C4' energy: -22.464 flat angles P-C4'-P energy: -12.066 tors. eta vs tors. theta energy: -24.740 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -295.949902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.949902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.592265 (E_RNA) where: Base-Base interactions energy: -206.650 where: short stacking energy: -83.754 Base-Backbone interact. energy: -0.536 local terms energy: -95.406599 where: bonds (distance) C4'-P energy: -20.833 bonds (distance) P-C4' energy: -25.414 flat angles C4'-P-C4' energy: -26.814 flat angles P-C4'-P energy: -7.435 tors. eta vs tors. theta energy: -14.910 Dist. restrs. and SS energy: 6.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -390.382175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.382175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.489887 (E_RNA) where: Base-Base interactions energy: -258.212 where: short stacking energy: -121.213 Base-Backbone interact. energy: -0.282 local terms energy: -131.995923 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -30.969 flat angles C4'-P-C4' energy: -25.924 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -29.692 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -387.502401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.502401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.561576 (E_RNA) where: Base-Base interactions energy: -269.597 where: short stacking energy: -115.426 Base-Backbone interact. energy: -0.807 local terms energy: -117.157188 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -27.202 flat angles P-C4'-P energy: -14.976 tors. eta vs tors. theta energy: -25.496 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -388.464635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.464635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.612823 (E_RNA) where: Base-Base interactions energy: -265.816 where: short stacking energy: -112.698 Base-Backbone interact. energy: -0.470 local terms energy: -122.326686 where: bonds (distance) C4'-P energy: -18.974 bonds (distance) P-C4' energy: -28.243 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -27.471 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -359.060435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.060435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.226239 (E_RNA) where: Base-Base interactions energy: -242.493 where: short stacking energy: -97.040 Base-Backbone interact. energy: -1.076 local terms energy: -115.657743 where: bonds (distance) C4'-P energy: -28.376 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -22.500 flat angles P-C4'-P energy: -14.439 tors. eta vs tors. theta energy: -28.006 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -342.546165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.546165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.555738 (E_RNA) where: Base-Base interactions energy: -225.568 where: short stacking energy: -90.285 Base-Backbone interact. energy: -0.469 local terms energy: -116.518979 where: bonds (distance) C4'-P energy: -26.365 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -25.294 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -19.501 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -343.224631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.224631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.474262 (E_RNA) where: Base-Base interactions energy: -239.712 where: short stacking energy: -103.365 Base-Backbone interact. energy: -0.192 local terms energy: -103.569976 where: bonds (distance) C4'-P energy: -20.253 bonds (distance) P-C4' energy: -26.932 flat angles C4'-P-C4' energy: -18.651 flat angles P-C4'-P energy: -14.922 tors. eta vs tors. theta energy: -22.812 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -322.647346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.647346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.854904 (E_RNA) where: Base-Base interactions energy: -217.041 where: short stacking energy: -90.800 Base-Backbone interact. energy: -0.306 local terms energy: -105.507705 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -24.288 flat angles P-C4'-P energy: -8.789 tors. eta vs tors. theta energy: -18.689 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -321.371819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.371819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.612609 (E_RNA) where: Base-Base interactions energy: -223.147 where: short stacking energy: -85.455 Base-Backbone interact. energy: -0.688 local terms energy: -98.934336 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -19.859 flat angles C4'-P-C4' energy: -23.128 flat angles P-C4'-P energy: -11.748 tors. eta vs tors. theta energy: -19.971 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.157 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -288.213360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.213360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.286615 (E_RNA) where: Base-Base interactions energy: -198.178 where: short stacking energy: -76.732 Base-Backbone interact. energy: -2.254 local terms energy: -87.854622 where: bonds (distance) C4'-P energy: -16.742 bonds (distance) P-C4' energy: -23.910 flat angles C4'-P-C4' energy: -17.618 flat angles P-C4'-P energy: -15.237 tors. eta vs tors. theta energy: -14.346 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -282.181837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.181837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.216846 (E_RNA) where: Base-Base interactions energy: -196.774 where: short stacking energy: -85.351 Base-Backbone interact. energy: -0.747 local terms energy: -92.695764 where: bonds (distance) C4'-P energy: -17.733 bonds (distance) P-C4' energy: -21.530 flat angles C4'-P-C4' energy: -21.585 flat angles P-C4'-P energy: -11.382 tors. eta vs tors. theta energy: -20.466 Dist. restrs. and SS energy: 8.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -380.903633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.903633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.973716 (E_RNA) where: Base-Base interactions energy: -263.432 where: short stacking energy: -112.736 Base-Backbone interact. energy: -0.077 local terms energy: -117.464905 where: bonds (distance) C4'-P energy: -27.400 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -23.763 flat angles P-C4'-P energy: -14.020 tors. eta vs tors. theta energy: -26.172 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -366.073912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.073912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.091999 (E_RNA) where: Base-Base interactions energy: -256.867 where: short stacking energy: -103.365 Base-Backbone interact. energy: -0.577 local terms energy: -108.647456 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -22.607 flat angles C4'-P-C4' energy: -23.947 flat angles P-C4'-P energy: -16.820 tors. eta vs tors. theta energy: -23.877 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -389.201461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.201461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.209336 (E_RNA) where: Base-Base interactions energy: -264.433 where: short stacking energy: -104.879 Base-Backbone interact. energy: -1.077 local terms energy: -123.698711 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -26.996 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -26.550 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -359.198599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.198599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.529414 (E_RNA) where: Base-Base interactions energy: -247.466 where: short stacking energy: -95.892 Base-Backbone interact. energy: -0.770 local terms energy: -111.294118 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -22.351 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -20.203 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -350.944424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.944424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.094011 (E_RNA) where: Base-Base interactions energy: -232.426 where: short stacking energy: -94.047 Base-Backbone interact. energy: -0.197 local terms energy: -118.471084 where: bonds (distance) C4'-P energy: -23.570 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -25.158 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -20.938 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -338.530461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.530461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.566009 (E_RNA) where: Base-Base interactions energy: -236.931 where: short stacking energy: -102.143 Base-Backbone interact. energy: 0.290 local terms energy: -101.925375 where: bonds (distance) C4'-P energy: -22.523 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -26.406 flat angles P-C4'-P energy: -8.847 tors. eta vs tors. theta energy: -21.032 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -310.538016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.538016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.654101 (E_RNA) where: Base-Base interactions energy: -211.291 where: short stacking energy: -82.810 Base-Backbone interact. energy: 0.625 local terms energy: -100.363112 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -23.252 flat angles C4'-P-C4' energy: -24.752 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -11.219 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -309.179708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.179708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.502269 (E_RNA) where: Base-Base interactions energy: -215.606 where: short stacking energy: -94.099 Base-Backbone interact. energy: -1.557 local terms energy: -92.339082 where: bonds (distance) C4'-P energy: -18.730 bonds (distance) P-C4' energy: -22.911 flat angles C4'-P-C4' energy: -22.650 flat angles P-C4'-P energy: -13.365 tors. eta vs tors. theta energy: -14.684 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -273.903909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.903909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.022050 (E_RNA) where: Base-Base interactions energy: -187.927 where: short stacking energy: -77.855 Base-Backbone interact. energy: 0.025 local terms energy: -92.119893 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -18.783 flat angles C4'-P-C4' energy: -21.984 flat angles P-C4'-P energy: -14.798 tors. eta vs tors. theta energy: -16.478 Dist. restrs. and SS energy: 6.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -284.059157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.059157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.249476 (E_RNA) where: Base-Base interactions energy: -195.084 where: short stacking energy: -69.715 Base-Backbone interact. energy: -0.913 local terms energy: -88.252270 where: bonds (distance) C4'-P energy: -19.885 bonds (distance) P-C4' energy: -27.394 flat angles C4'-P-C4' energy: -14.174 flat angles P-C4'-P energy: -13.593 tors. eta vs tors. theta energy: -13.206 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -384.969770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.969770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.093118 (E_RNA) where: Base-Base interactions energy: -262.918 where: short stacking energy: -124.997 Base-Backbone interact. energy: 0.290 local terms energy: -122.464980 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -20.757 flat angles P-C4'-P energy: -18.520 tors. eta vs tors. theta energy: -31.189 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -403.879313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.879313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.898496 (E_RNA) where: Base-Base interactions energy: -281.868 where: short stacking energy: -119.139 Base-Backbone interact. energy: -1.617 local terms energy: -120.412942 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -25.074 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -28.034 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -370.014213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.014213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.018973 (E_RNA) where: Base-Base interactions energy: -260.701 where: short stacking energy: -101.012 Base-Backbone interact. energy: 0.805 local terms energy: -110.123547 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -18.508 flat angles P-C4'-P energy: -16.472 tors. eta vs tors. theta energy: -27.247 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -357.144469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.144469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.239760 (E_RNA) where: Base-Base interactions energy: -243.489 where: short stacking energy: -108.228 Base-Backbone interact. energy: -0.087 local terms energy: -113.663820 where: bonds (distance) C4'-P energy: -21.965 bonds (distance) P-C4' energy: -22.555 flat angles C4'-P-C4' energy: -26.448 flat angles P-C4'-P energy: -18.034 tors. eta vs tors. theta energy: -24.661 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -355.212826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.212826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.294691 (E_RNA) where: Base-Base interactions energy: -252.485 where: short stacking energy: -110.159 Base-Backbone interact. energy: 0.257 local terms energy: -103.066659 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -21.306 flat angles P-C4'-P energy: -12.246 tors. eta vs tors. theta energy: -18.065 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -329.016023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.016023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.484525 (E_RNA) where: Base-Base interactions energy: -222.366 where: short stacking energy: -102.851 Base-Backbone interact. energy: -0.655 local terms energy: -106.463848 where: bonds (distance) C4'-P energy: -21.541 bonds (distance) P-C4' energy: -19.703 flat angles C4'-P-C4' energy: -20.085 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -25.988 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -321.851844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.851844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.181233 (E_RNA) where: Base-Base interactions energy: -219.940 where: short stacking energy: -85.415 Base-Backbone interact. energy: -0.442 local terms energy: -101.829244 where: bonds (distance) C4'-P energy: -20.164 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -19.385 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -19.989 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -325.976046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.976046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.387152 (E_RNA) where: Base-Base interactions energy: -224.661 where: short stacking energy: -98.228 Base-Backbone interact. energy: -1.333 local terms energy: -100.393045 where: bonds (distance) C4'-P energy: -14.709 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -26.166 flat angles P-C4'-P energy: -11.124 tors. eta vs tors. theta energy: -21.161 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -287.647299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.647299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.845482 (E_RNA) where: Base-Base interactions energy: -198.978 where: short stacking energy: -78.974 Base-Backbone interact. energy: -0.596 local terms energy: -94.271312 where: bonds (distance) C4'-P energy: -19.346 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -21.082 flat angles P-C4'-P energy: -12.162 tors. eta vs tors. theta energy: -15.868 Dist. restrs. and SS energy: 6.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -300.458053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.458053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.886796 (E_RNA) where: Base-Base interactions energy: -208.123 where: short stacking energy: -78.451 Base-Backbone interact. energy: 0.186 local terms energy: -92.950157 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -19.067 flat angles P-C4'-P energy: -11.013 tors. eta vs tors. theta energy: -15.752 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -402.958519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.958519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.003068 (E_RNA) where: Base-Base interactions energy: -277.228 where: short stacking energy: -121.708 Base-Backbone interact. energy: -1.273 local terms energy: -124.501629 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -27.537 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: -30.142 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -379.907174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.907174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.013982 (E_RNA) where: Base-Base interactions energy: -256.522 where: short stacking energy: -117.949 Base-Backbone interact. energy: -0.275 local terms energy: -123.216663 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -27.602 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -24.867 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -373.071125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.071125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.086556 (E_RNA) where: Base-Base interactions energy: -259.006 where: short stacking energy: -110.257 Base-Backbone interact. energy: -1.227 local terms energy: -112.853010 where: bonds (distance) C4'-P energy: -21.024 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -27.823 flat angles P-C4'-P energy: -14.003 tors. eta vs tors. theta energy: -26.191 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -359.093798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.093798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.218438 (E_RNA) where: Base-Base interactions energy: -240.483 where: short stacking energy: -103.986 Base-Backbone interact. energy: -0.236 local terms energy: -118.498607 where: bonds (distance) C4'-P energy: -22.652 bonds (distance) P-C4' energy: -24.816 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -16.905 tors. eta vs tors. theta energy: -24.133 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -319.947607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.947607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.446181 (E_RNA) where: Base-Base interactions energy: -217.670 where: short stacking energy: -84.481 Base-Backbone interact. energy: -1.113 local terms energy: -101.663134 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -24.493 flat angles P-C4'-P energy: -15.415 tors. eta vs tors. theta energy: -11.903 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -342.939906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.939906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.092104 (E_RNA) where: Base-Base interactions energy: -235.420 where: short stacking energy: -103.775 Base-Backbone interact. energy: -0.743 local terms energy: -106.928957 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -21.109 flat angles C4'-P-C4' energy: -26.518 flat angles P-C4'-P energy: -12.112 tors. eta vs tors. theta energy: -20.999 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -331.352642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.352642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.472181 (E_RNA) where: Base-Base interactions energy: -229.584 where: short stacking energy: -102.347 Base-Backbone interact. energy: -1.042 local terms energy: -100.846185 where: bonds (distance) C4'-P energy: -16.015 bonds (distance) P-C4' energy: -21.363 flat angles C4'-P-C4' energy: -24.200 flat angles P-C4'-P energy: -19.883 tors. eta vs tors. theta energy: -19.385 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -317.258713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.258713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.482471 (E_RNA) where: Base-Base interactions energy: -215.212 where: short stacking energy: -83.557 Base-Backbone interact. energy: 1.769 local terms energy: -104.039707 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -19.058 flat angles C4'-P-C4' energy: -27.447 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -15.388 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -296.788666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.788666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.285460 (E_RNA) where: Base-Base interactions energy: -207.677 where: short stacking energy: -80.968 Base-Backbone interact. energy: -0.621 local terms energy: -88.987097 where: bonds (distance) C4'-P energy: -19.518 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -17.646 flat angles P-C4'-P energy: -14.576 tors. eta vs tors. theta energy: -13.692 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -266.171732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.171732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.917235 (E_RNA) where: Base-Base interactions energy: -187.954 where: short stacking energy: -68.972 Base-Backbone interact. energy: -0.085 local terms energy: -84.877658 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -18.363 flat angles P-C4'-P energy: -12.924 tors. eta vs tors. theta energy: -8.015 Dist. restrs. and SS energy: 6.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -403.398184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.398184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.466438 (E_RNA) where: Base-Base interactions energy: -279.740 where: short stacking energy: -122.303 Base-Backbone interact. energy: -1.283 local terms energy: -122.442677 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -19.078 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -28.990 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -385.997434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.997434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.178813 (E_RNA) where: Base-Base interactions energy: -254.302 where: short stacking energy: -115.892 Base-Backbone interact. energy: -0.351 local terms energy: -131.525336 where: bonds (distance) C4'-P energy: -27.065 bonds (distance) P-C4' energy: -26.715 flat angles C4'-P-C4' energy: -27.709 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -26.270 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -362.603028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.603028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.748861 (E_RNA) where: Base-Base interactions energy: -246.060 where: short stacking energy: -104.435 Base-Backbone interact. energy: -0.861 local terms energy: -115.827939 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -15.444 tors. eta vs tors. theta energy: -20.952 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -363.808975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.808975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.895394 (E_RNA) where: Base-Base interactions energy: -237.276 where: short stacking energy: -103.362 Base-Backbone interact. energy: -0.746 local terms energy: -125.872671 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -31.219 flat angles C4'-P-C4' energy: -27.961 flat angles P-C4'-P energy: -17.330 tors. eta vs tors. theta energy: -22.230 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -351.474950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.474950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.566089 (E_RNA) where: Base-Base interactions energy: -234.242 where: short stacking energy: -98.336 Base-Backbone interact. energy: 0.796 local terms energy: -118.119620 where: bonds (distance) C4'-P energy: -28.923 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -22.674 flat angles P-C4'-P energy: -11.811 tors. eta vs tors. theta energy: -26.228 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -318.608461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.608461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.919747 (E_RNA) where: Base-Base interactions energy: -217.516 where: short stacking energy: -91.222 Base-Backbone interact. energy: -0.765 local terms energy: -100.638932 where: bonds (distance) C4'-P energy: -18.593 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -18.020 flat angles P-C4'-P energy: -15.487 tors. eta vs tors. theta energy: -19.544 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -344.452109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.452109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.556410 (E_RNA) where: Base-Base interactions energy: -242.730 where: short stacking energy: -95.964 Base-Backbone interact. energy: -1.004 local terms energy: -100.822635 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -21.511 flat angles C4'-P-C4' energy: -19.449 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -19.929 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -306.691102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.691102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.959334 (E_RNA) where: Base-Base interactions energy: -213.056 where: short stacking energy: -87.062 Base-Backbone interact. energy: 2.752 local terms energy: -96.655441 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -19.791 flat angles C4'-P-C4' energy: -24.829 flat angles P-C4'-P energy: -10.820 tors. eta vs tors. theta energy: -14.231 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -302.969054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.969054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.185056 (E_RNA) where: Base-Base interactions energy: -210.742 where: short stacking energy: -84.521 Base-Backbone interact. energy: -1.209 local terms energy: -91.234934 where: bonds (distance) C4'-P energy: -16.367 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -18.930 flat angles P-C4'-P energy: -15.956 tors. eta vs tors. theta energy: -14.046 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -274.857026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.857026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.452733 (E_RNA) where: Base-Base interactions energy: -193.248 where: short stacking energy: -74.760 Base-Backbone interact. energy: -0.198 local terms energy: -88.449496 where: bonds (distance) C4'-P energy: -15.590 bonds (distance) P-C4' energy: -15.976 flat angles C4'-P-C4' energy: -23.862 flat angles P-C4'-P energy: -18.369 tors. eta vs tors. theta energy: -14.652 Dist. restrs. and SS energy: 6.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -389.331350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.331350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.431087 (E_RNA) where: Base-Base interactions energy: -263.008 where: short stacking energy: -121.083 Base-Backbone interact. energy: -0.351 local terms energy: -126.072636 where: bonds (distance) C4'-P energy: -25.085 bonds (distance) P-C4' energy: -25.000 flat angles C4'-P-C4' energy: -27.191 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -26.833 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -387.456876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.456876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.468397 (E_RNA) where: Base-Base interactions energy: -264.221 where: short stacking energy: -113.035 Base-Backbone interact. energy: -0.911 local terms energy: -122.336048 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -26.838 flat angles P-C4'-P energy: -17.698 tors. eta vs tors. theta energy: -25.013 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -368.629992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.629992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.658901 (E_RNA) where: Base-Base interactions energy: -245.692 where: short stacking energy: -98.992 Base-Backbone interact. energy: -0.175 local terms energy: -122.792192 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -22.670 flat angles C4'-P-C4' energy: -28.470 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -26.761 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -364.367045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.367045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.518063 (E_RNA) where: Base-Base interactions energy: -246.926 where: short stacking energy: -99.596 Base-Backbone interact. energy: -1.286 local terms energy: -116.306588 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -26.694 flat angles C4'-P-C4' energy: -25.213 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -20.354 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -330.423533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.423533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.470052 (E_RNA) where: Base-Base interactions energy: -218.708 where: short stacking energy: -83.825 Base-Backbone interact. energy: -0.430 local terms energy: -111.331975 where: bonds (distance) C4'-P energy: -27.838 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -22.283 flat angles P-C4'-P energy: -14.285 tors. eta vs tors. theta energy: -19.005 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -313.792676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.792676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.865881 (E_RNA) where: Base-Base interactions energy: -217.526 where: short stacking energy: -88.026 Base-Backbone interact. energy: -1.107 local terms energy: -95.232900 where: bonds (distance) C4'-P energy: -18.306 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -16.892 flat angles P-C4'-P energy: -17.395 tors. eta vs tors. theta energy: -18.059 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -316.478326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.478326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.537203 (E_RNA) where: Base-Base interactions energy: -213.107 where: short stacking energy: -84.186 Base-Backbone interact. energy: 0.467 local terms energy: -103.897310 where: bonds (distance) C4'-P energy: -21.335 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -20.265 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -15.516 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -334.579815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.579815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.784402 (E_RNA) where: Base-Base interactions energy: -224.893 where: short stacking energy: -92.877 Base-Backbone interact. energy: -0.604 local terms energy: -109.287217 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -20.160 flat angles P-C4'-P energy: -15.823 tors. eta vs tors. theta energy: -23.689 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -294.172310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.172310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.384697 (E_RNA) where: Base-Base interactions energy: -195.997 where: short stacking energy: -76.023 Base-Backbone interact. energy: -1.154 local terms energy: -97.391232 where: bonds (distance) C4'-P energy: -18.440 bonds (distance) P-C4' energy: -21.952 flat angles C4'-P-C4' energy: -27.273 flat angles P-C4'-P energy: -13.258 tors. eta vs tors. theta energy: -16.468 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -276.672541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.672541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.481974 (E_RNA) where: Base-Base interactions energy: -191.635 where: short stacking energy: -81.651 Base-Backbone interact. energy: -0.780 local terms energy: -90.783614 where: bonds (distance) C4'-P energy: -17.085 bonds (distance) P-C4' energy: -28.267 flat angles C4'-P-C4' energy: -21.513 flat angles P-C4'-P energy: -10.733 tors. eta vs tors. theta energy: -13.185 Dist. restrs. and SS energy: 5.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.717 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -401.239366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.239366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.414287 (E_RNA) where: Base-Base interactions energy: -275.794 where: short stacking energy: -132.067 Base-Backbone interact. energy: -0.406 local terms energy: -125.214305 where: bonds (distance) C4'-P energy: -20.838 bonds (distance) P-C4' energy: -29.300 flat angles C4'-P-C4' energy: -25.320 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -28.532 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -376.162152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.162152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.185017 (E_RNA) where: Base-Base interactions energy: -246.513 where: short stacking energy: -111.018 Base-Backbone interact. energy: -0.459 local terms energy: -129.212954 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -28.467 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -384.339508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.339508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.952982 (E_RNA) where: Base-Base interactions energy: -259.457 where: short stacking energy: -108.786 Base-Backbone interact. energy: -2.276 local terms energy: -123.220389 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -17.298 tors. eta vs tors. theta energy: -26.938 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -346.223898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.223898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.651590 (E_RNA) where: Base-Base interactions energy: -234.497 where: short stacking energy: -97.537 Base-Backbone interact. energy: -1.139 local terms energy: -111.015393 where: bonds (distance) C4'-P energy: -19.091 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -24.835 flat angles P-C4'-P energy: -16.263 tors. eta vs tors. theta energy: -24.468 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -357.465426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.465426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.571691 (E_RNA) where: Base-Base interactions energy: -246.940 where: short stacking energy: -106.491 Base-Backbone interact. energy: -0.908 local terms energy: -109.723331 where: bonds (distance) C4'-P energy: -22.498 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -27.045 flat angles P-C4'-P energy: -15.395 tors. eta vs tors. theta energy: -22.618 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -309.222436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.222436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.273198 (E_RNA) where: Base-Base interactions energy: -218.436 where: short stacking energy: -86.514 Base-Backbone interact. energy: -0.949 local terms energy: -89.946634 where: bonds (distance) C4'-P energy: -15.688 bonds (distance) P-C4' energy: -20.915 flat angles C4'-P-C4' energy: -22.151 flat angles P-C4'-P energy: -13.606 tors. eta vs tors. theta energy: -17.586 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -332.574957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.574957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.775746 (E_RNA) where: Base-Base interactions energy: -221.812 where: short stacking energy: -94.892 Base-Backbone interact. energy: -1.341 local terms energy: -109.622919 where: bonds (distance) C4'-P energy: -18.665 bonds (distance) P-C4' energy: -22.498 flat angles C4'-P-C4' energy: -27.571 flat angles P-C4'-P energy: -17.588 tors. eta vs tors. theta energy: -23.301 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -323.593699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.593699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.823155 (E_RNA) where: Base-Base interactions energy: -216.542 where: short stacking energy: -91.881 Base-Backbone interact. energy: 0.087 local terms energy: -107.367989 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -22.139 flat angles C4'-P-C4' energy: -23.183 flat angles P-C4'-P energy: -14.750 tors. eta vs tors. theta energy: -25.056 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -315.658866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.658866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.555589 (E_RNA) where: Base-Base interactions energy: -228.059 where: short stacking energy: -88.236 Base-Backbone interact. energy: -1.213 local terms energy: -87.283900 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -13.826 flat angles C4'-P-C4' energy: -19.994 flat angles P-C4'-P energy: -12.589 tors. eta vs tors. theta energy: -17.418 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -250.920834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.920834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.718423 (E_RNA) where: Base-Base interactions energy: -180.855 where: short stacking energy: -73.684 Base-Backbone interact. energy: -0.698 local terms energy: -81.477424 where: bonds (distance) C4'-P energy: -18.835 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -16.918 flat angles P-C4'-P energy: -15.110 tors. eta vs tors. theta energy: -7.643 Dist. restrs. and SS energy: 10.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.312 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -380.915023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.915023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.970845 (E_RNA) where: Base-Base interactions energy: -262.151 where: short stacking energy: -115.863 Base-Backbone interact. energy: -0.296 local terms energy: -118.523981 where: bonds (distance) C4'-P energy: -23.761 bonds (distance) P-C4' energy: -25.373 flat angles C4'-P-C4' energy: -23.504 flat angles P-C4'-P energy: -15.805 tors. eta vs tors. theta energy: -30.082 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -389.650830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.650830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.735669 (E_RNA) where: Base-Base interactions energy: -257.279 where: short stacking energy: -116.662 Base-Backbone interact. energy: -0.165 local terms energy: -132.292546 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -30.522 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -389.050981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.050981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.057844 (E_RNA) where: Base-Base interactions energy: -265.382 where: short stacking energy: -113.034 Base-Backbone interact. energy: -0.906 local terms energy: -122.769753 where: bonds (distance) C4'-P energy: -26.659 bonds (distance) P-C4' energy: -22.138 flat angles C4'-P-C4' energy: -28.214 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -26.303 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -375.338809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.338809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.430789 (E_RNA) where: Base-Base interactions energy: -249.562 where: short stacking energy: -104.893 Base-Backbone interact. energy: -1.185 local terms energy: -124.684012 where: bonds (distance) C4'-P energy: -27.925 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -25.355 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -26.574 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -347.181916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.181916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.586064 (E_RNA) where: Base-Base interactions energy: -235.083 where: short stacking energy: -96.362 Base-Backbone interact. energy: -1.742 local terms energy: -110.760588 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -24.192 flat angles P-C4'-P energy: -15.617 tors. eta vs tors. theta energy: -21.146 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -312.594762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.594762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.696531 (E_RNA) where: Base-Base interactions energy: -210.051 where: short stacking energy: -83.918 Base-Backbone interact. energy: 0.425 local terms energy: -103.171602 where: bonds (distance) C4'-P energy: -20.411 bonds (distance) P-C4' energy: -24.215 flat angles C4'-P-C4' energy: -23.881 flat angles P-C4'-P energy: -17.242 tors. eta vs tors. theta energy: -17.422 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -342.119134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.119134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.208457 (E_RNA) where: Base-Base interactions energy: -235.302 where: short stacking energy: -94.794 Base-Backbone interact. energy: -0.458 local terms energy: -106.448446 where: bonds (distance) C4'-P energy: -17.774 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -15.946 tors. eta vs tors. theta energy: -23.420 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -315.015516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.015516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.274079 (E_RNA) where: Base-Base interactions energy: -230.537 where: short stacking energy: -91.085 Base-Backbone interact. energy: -0.212 local terms energy: -84.525267 where: bonds (distance) C4'-P energy: -14.691 bonds (distance) P-C4' energy: -20.810 flat angles C4'-P-C4' energy: -22.853 flat angles P-C4'-P energy: -6.732 tors. eta vs tors. theta energy: -19.439 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -311.326303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.326303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.605584 (E_RNA) where: Base-Base interactions energy: -209.044 where: short stacking energy: -74.452 Base-Backbone interact. energy: -0.011 local terms energy: -102.550715 where: bonds (distance) C4'-P energy: -20.104 bonds (distance) P-C4' energy: -30.069 flat angles C4'-P-C4' energy: -20.039 flat angles P-C4'-P energy: -13.292 tors. eta vs tors. theta energy: -19.046 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -254.846448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.846448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.714387 (E_RNA) where: Base-Base interactions energy: -179.506 where: short stacking energy: -76.224 Base-Backbone interact. energy: 0.085 local terms energy: -88.087592 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -13.924 flat angles P-C4'-P energy: -16.525 tors. eta vs tors. theta energy: -10.256 Dist. restrs. and SS energy: 11.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.794 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -382.560720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.560720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.584359 (E_RNA) where: Base-Base interactions energy: -261.854 where: short stacking energy: -114.185 Base-Backbone interact. energy: -0.512 local terms energy: -120.218412 where: bonds (distance) C4'-P energy: -28.328 bonds (distance) P-C4' energy: -21.502 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -15.756 tors. eta vs tors. theta energy: -27.522 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -390.966945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.966945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.176378 (E_RNA) where: Base-Base interactions energy: -261.870 where: short stacking energy: -105.027 Base-Backbone interact. energy: -1.391 local terms energy: -127.915024 where: bonds (distance) C4'-P energy: -26.766 bonds (distance) P-C4' energy: -30.609 flat angles C4'-P-C4' energy: -23.666 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -27.115 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -388.590483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.590483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.736651 (E_RNA) where: Base-Base interactions energy: -255.310 where: short stacking energy: -109.971 Base-Backbone interact. energy: -0.159 local terms energy: -133.267443 where: bonds (distance) C4'-P energy: -29.144 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -25.109 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -26.566 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -372.874912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.874912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.992333 (E_RNA) where: Base-Base interactions energy: -253.821 where: short stacking energy: -107.723 Base-Backbone interact. energy: -1.073 local terms energy: -118.098418 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: -22.135 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -346.690399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.690399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.762511 (E_RNA) where: Base-Base interactions energy: -234.365 where: short stacking energy: -87.110 Base-Backbone interact. energy: -1.744 local terms energy: -110.653533 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -25.932 flat angles C4'-P-C4' energy: -24.099 flat angles P-C4'-P energy: -14.100 tors. eta vs tors. theta energy: -18.581 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -350.922255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.922255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.402996 (E_RNA) where: Base-Base interactions energy: -234.018 where: short stacking energy: -99.394 Base-Backbone interact. energy: -0.367 local terms energy: -117.017819 where: bonds (distance) C4'-P energy: -18.543 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -24.495 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -24.087 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -320.209647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.209647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.466891 (E_RNA) where: Base-Base interactions energy: -217.121 where: short stacking energy: -86.547 Base-Backbone interact. energy: -0.415 local terms energy: -102.930893 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -19.805 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -16.083 tors. eta vs tors. theta energy: -17.865 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -322.413362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.413362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.157981 (E_RNA) where: Base-Base interactions energy: -222.453 where: short stacking energy: -85.005 Base-Backbone interact. energy: -0.814 local terms energy: -99.891239 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -24.909 flat angles P-C4'-P energy: -9.320 tors. eta vs tors. theta energy: -11.065 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -306.893434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.893434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.943506 (E_RNA) where: Base-Base interactions energy: -211.914 where: short stacking energy: -74.883 Base-Backbone interact. energy: -0.464 local terms energy: -94.565020 where: bonds (distance) C4'-P energy: -16.442 bonds (distance) P-C4' energy: -32.397 flat angles C4'-P-C4' energy: -20.484 flat angles P-C4'-P energy: -14.183 tors. eta vs tors. theta energy: -11.059 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -268.318183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.318183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.139241 (E_RNA) where: Base-Base interactions energy: -188.544 where: short stacking energy: -66.512 Base-Backbone interact. energy: 0.182 local terms energy: -85.777273 where: bonds (distance) C4'-P energy: -15.007 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -15.846 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -8.600 Dist. restrs. and SS energy: 5.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -394.733539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.733539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.776599 (E_RNA) where: Base-Base interactions energy: -273.785 where: short stacking energy: -115.214 Base-Backbone interact. energy: -1.178 local terms energy: -119.814200 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -27.170 flat angles P-C4'-P energy: -18.763 tors. eta vs tors. theta energy: -24.398 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -379.527757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.527757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.591738 (E_RNA) where: Base-Base interactions energy: -253.039 where: short stacking energy: -107.557 Base-Backbone interact. energy: -0.655 local terms energy: -125.897908 where: bonds (distance) C4'-P energy: -29.722 bonds (distance) P-C4' energy: -26.172 flat angles C4'-P-C4' energy: -25.154 flat angles P-C4'-P energy: -17.501 tors. eta vs tors. theta energy: -27.349 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -389.174920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.174920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.306032 (E_RNA) where: Base-Base interactions energy: -256.825 where: short stacking energy: -120.358 Base-Backbone interact. energy: -0.660 local terms energy: -131.820667 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -27.508 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -31.890 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -364.050143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.050143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.164477 (E_RNA) where: Base-Base interactions energy: -250.261 where: short stacking energy: -100.679 Base-Backbone interact. energy: -1.019 local terms energy: -112.884509 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -26.332 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -21.854 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -352.347422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.347422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.602051 (E_RNA) where: Base-Base interactions energy: -244.896 where: short stacking energy: -101.008 Base-Backbone interact. energy: -1.525 local terms energy: -106.181275 where: bonds (distance) C4'-P energy: -23.753 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -23.540 flat angles P-C4'-P energy: -13.377 tors. eta vs tors. theta energy: -23.249 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -331.278094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.278094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.445866 (E_RNA) where: Base-Base interactions energy: -225.801 where: short stacking energy: -92.883 Base-Backbone interact. energy: -1.009 local terms energy: -104.636569 where: bonds (distance) C4'-P energy: -22.163 bonds (distance) P-C4' energy: -24.531 flat angles C4'-P-C4' energy: -22.643 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -15.919 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -309.285789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.285789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.339115 (E_RNA) where: Base-Base interactions energy: -209.685 where: short stacking energy: -88.404 Base-Backbone interact. energy: -0.259 local terms energy: -99.394914 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -24.314 flat angles P-C4'-P energy: -10.336 tors. eta vs tors. theta energy: -12.803 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -306.483557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.483557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.834402 (E_RNA) where: Base-Base interactions energy: -229.194 where: short stacking energy: -82.949 Base-Backbone interact. energy: -0.675 local terms energy: -76.965781 where: bonds (distance) C4'-P energy: -21.530 bonds (distance) P-C4' energy: -11.231 flat angles C4'-P-C4' energy: -14.701 flat angles P-C4'-P energy: -13.051 tors. eta vs tors. theta energy: -16.453 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -263.285509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.285509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.525765 (E_RNA) where: Base-Base interactions energy: -182.207 where: short stacking energy: -59.303 Base-Backbone interact. energy: 1.270 local terms energy: -89.397124 where: bonds (distance) C4'-P energy: -18.067 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -14.537 flat angles P-C4'-P energy: -19.139 tors. eta vs tors. theta energy: -13.242 Dist. restrs. and SS energy: 6.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.809 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -296.537319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.537319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.583078 (E_RNA) where: Base-Base interactions energy: -213.146 where: short stacking energy: -80.644 Base-Backbone interact. energy: 2.345 local terms energy: -85.781751 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -16.522 flat angles C4'-P-C4' energy: -18.574 flat angles P-C4'-P energy: -7.638 tors. eta vs tors. theta energy: -18.139 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -404.265414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.265414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.334882 (E_RNA) where: Base-Base interactions energy: -271.057 where: short stacking energy: -118.165 Base-Backbone interact. energy: -1.235 local terms energy: -132.042734 where: bonds (distance) C4'-P energy: -29.069 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -27.436 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -392.831295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.831295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.937652 (E_RNA) where: Base-Base interactions energy: -260.581 where: short stacking energy: -116.804 Base-Backbone interact. energy: -0.390 local terms energy: -131.967448 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -24.185 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -32.712 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -365.655035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.655035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.688331 (E_RNA) where: Base-Base interactions energy: -243.750 where: short stacking energy: -100.389 Base-Backbone interact. energy: -0.723 local terms energy: -121.215356 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -25.781 flat angles C4'-P-C4' energy: -23.862 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -25.494 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -358.229904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.229904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.443226 (E_RNA) where: Base-Base interactions energy: -248.719 where: short stacking energy: -103.819 Base-Backbone interact. energy: -0.920 local terms energy: -108.804228 where: bonds (distance) C4'-P energy: -24.713 bonds (distance) P-C4' energy: -24.992 flat angles C4'-P-C4' energy: -22.720 flat angles P-C4'-P energy: -12.556 tors. eta vs tors. theta energy: -23.824 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -360.584796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.584796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.705230 (E_RNA) where: Base-Base interactions energy: -249.915 where: short stacking energy: -112.474 Base-Backbone interact. energy: -0.720 local terms energy: -110.069620 where: bonds (distance) C4'-P energy: -21.443 bonds (distance) P-C4' energy: -21.202 flat angles C4'-P-C4' energy: -21.062 flat angles P-C4'-P energy: -17.695 tors. eta vs tors. theta energy: -28.668 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -317.190988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.190988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.367961 (E_RNA) where: Base-Base interactions energy: -216.552 where: short stacking energy: -85.965 Base-Backbone interact. energy: -0.842 local terms energy: -99.974076 where: bonds (distance) C4'-P energy: -20.172 bonds (distance) P-C4' energy: -21.425 flat angles C4'-P-C4' energy: -27.231 flat angles P-C4'-P energy: -14.483 tors. eta vs tors. theta energy: -16.663 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -332.908500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.908500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.259407 (E_RNA) where: Base-Base interactions energy: -221.576 where: short stacking energy: -87.591 Base-Backbone interact. energy: -1.977 local terms energy: -109.705892 where: bonds (distance) C4'-P energy: -21.687 bonds (distance) P-C4' energy: -22.698 flat angles C4'-P-C4' energy: -25.712 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: -19.991 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -300.059955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.059955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.103784 (E_RNA) where: Base-Base interactions energy: -221.643 where: short stacking energy: -84.710 Base-Backbone interact. energy: -1.237 local terms energy: -77.223103 where: bonds (distance) C4'-P energy: -17.141 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -17.350 flat angles P-C4'-P energy: -4.321 tors. eta vs tors. theta energy: -11.495 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -268.135071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.135071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.329101 (E_RNA) where: Base-Base interactions energy: -187.502 where: short stacking energy: -73.781 Base-Backbone interact. energy: -0.536 local terms energy: -88.004806 where: bonds (distance) C4'-P energy: -18.311 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -22.675 flat angles P-C4'-P energy: -14.031 tors. eta vs tors. theta energy: -6.690 Dist. restrs. and SS energy: 7.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -273.520373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.520373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.250976 (E_RNA) where: Base-Base interactions energy: -193.564 where: short stacking energy: -83.014 Base-Backbone interact. energy: -1.029 local terms energy: -80.658348 where: bonds (distance) C4'-P energy: -21.546 bonds (distance) P-C4' energy: -20.739 flat angles C4'-P-C4' energy: -20.887 flat angles P-C4'-P energy: -8.730 tors. eta vs tors. theta energy: -8.756 Dist. restrs. and SS energy: 1.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -404.466492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.466492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.535959 (E_RNA) where: Base-Base interactions energy: -271.370 where: short stacking energy: -118.383 Base-Backbone interact. energy: -0.981 local terms energy: -132.185293 where: bonds (distance) C4'-P energy: -30.079 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -27.453 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -383.929346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.929346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.129315 (E_RNA) where: Base-Base interactions energy: -257.921 where: short stacking energy: -119.255 Base-Backbone interact. energy: -0.930 local terms energy: -125.278639 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -27.217 flat angles P-C4'-P energy: -18.307 tors. eta vs tors. theta energy: -29.588 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -386.017251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.017251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.101975 (E_RNA) where: Base-Base interactions energy: -261.250 where: short stacking energy: -113.319 Base-Backbone interact. energy: -0.637 local terms energy: -124.214933 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -26.311 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: -27.295 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -345.008992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.008992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.380385 (E_RNA) where: Base-Base interactions energy: -244.511 where: short stacking energy: -101.113 Base-Backbone interact. energy: 1.503 local terms energy: -102.372187 where: bonds (distance) C4'-P energy: -17.487 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -25.152 flat angles P-C4'-P energy: -16.863 tors. eta vs tors. theta energy: -16.712 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -329.206639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.206639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.280159 (E_RNA) where: Base-Base interactions energy: -238.872 where: short stacking energy: -98.622 Base-Backbone interact. energy: -1.008 local terms energy: -89.400878 where: bonds (distance) C4'-P energy: -18.108 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -17.534 flat angles P-C4'-P energy: -9.988 tors. eta vs tors. theta energy: -20.091 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -322.732863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.732863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.916252 (E_RNA) where: Base-Base interactions energy: -208.868 where: short stacking energy: -84.346 Base-Backbone interact. energy: -0.500 local terms energy: -113.548086 where: bonds (distance) C4'-P energy: -26.738 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -22.047 flat angles P-C4'-P energy: -14.268 tors. eta vs tors. theta energy: -21.828 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -317.386227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.386227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.463945 (E_RNA) where: Base-Base interactions energy: -213.269 where: short stacking energy: -92.653 Base-Backbone interact. energy: -0.702 local terms energy: -103.493326 where: bonds (distance) C4'-P energy: -27.995 bonds (distance) P-C4' energy: -10.374 flat angles C4'-P-C4' energy: -28.304 flat angles P-C4'-P energy: -15.676 tors. eta vs tors. theta energy: -21.143 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -318.667696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.667696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.732149 (E_RNA) where: Base-Base interactions energy: -221.780 where: short stacking energy: -84.242 Base-Backbone interact. energy: 0.048 local terms energy: -97.000126 where: bonds (distance) C4'-P energy: -23.885 bonds (distance) P-C4' energy: -18.712 flat angles C4'-P-C4' energy: -21.270 flat angles P-C4'-P energy: -17.085 tors. eta vs tors. theta energy: -16.049 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -283.560616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.560616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.582642 (E_RNA) where: Base-Base interactions energy: -198.535 where: short stacking energy: -77.433 Base-Backbone interact. energy: -0.806 local terms energy: -87.241587 where: bonds (distance) C4'-P energy: -11.955 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -22.546 flat angles P-C4'-P energy: -14.487 tors. eta vs tors. theta energy: -14.535 Dist. restrs. and SS energy: 3.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -243.252178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.252178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.085374 (E_RNA) where: Base-Base interactions energy: -176.378 where: short stacking energy: -70.689 Base-Backbone interact. energy: -0.314 local terms energy: -76.463828 where: bonds (distance) C4'-P energy: -14.159 bonds (distance) P-C4' energy: -20.642 flat angles C4'-P-C4' energy: -22.673 flat angles P-C4'-P energy: -7.659 tors. eta vs tors. theta energy: -11.331 Dist. restrs. and SS energy: 8.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.070 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -388.182403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.182403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.284087 (E_RNA) where: Base-Base interactions energy: -267.977 where: short stacking energy: -113.345 Base-Backbone interact. energy: -0.745 local terms energy: -119.561111 where: bonds (distance) C4'-P energy: -19.526 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -26.793 flat angles P-C4'-P energy: -18.670 tors. eta vs tors. theta energy: -28.544 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -375.828625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.828625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.014940 (E_RNA) where: Base-Base interactions energy: -259.773 where: short stacking energy: -111.936 Base-Backbone interact. energy: -0.512 local terms energy: -115.729915 where: bonds (distance) C4'-P energy: -20.672 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -27.096 flat angles P-C4'-P energy: -13.647 tors. eta vs tors. theta energy: -27.072 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -378.380114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.380114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.513156 (E_RNA) where: Base-Base interactions energy: -255.390 where: short stacking energy: -119.384 Base-Backbone interact. energy: -1.274 local terms energy: -121.849652 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -26.941 flat angles P-C4'-P energy: -16.478 tors. eta vs tors. theta energy: -27.968 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -334.689855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.689855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.788654 (E_RNA) where: Base-Base interactions energy: -234.302 where: short stacking energy: -95.496 Base-Backbone interact. energy: 0.797 local terms energy: -101.284419 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -23.947 flat angles C4'-P-C4' energy: -17.968 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -16.192 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -351.521212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.521212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.789196 (E_RNA) where: Base-Base interactions energy: -247.791 where: short stacking energy: -115.828 Base-Backbone interact. energy: 0.911 local terms energy: -104.908744 where: bonds (distance) C4'-P energy: -20.407 bonds (distance) P-C4' energy: -22.379 flat angles C4'-P-C4' energy: -24.802 flat angles P-C4'-P energy: -12.083 tors. eta vs tors. theta energy: -25.238 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -314.705177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.705177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.144979 (E_RNA) where: Base-Base interactions energy: -220.686 where: short stacking energy: -91.215 Base-Backbone interact. energy: -1.250 local terms energy: -93.208896 where: bonds (distance) C4'-P energy: -17.930 bonds (distance) P-C4' energy: -22.023 flat angles C4'-P-C4' energy: -20.238 flat angles P-C4'-P energy: -14.969 tors. eta vs tors. theta energy: -18.049 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -319.472503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.472503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.713757 (E_RNA) where: Base-Base interactions energy: -230.564 where: short stacking energy: -98.141 Base-Backbone interact. energy: -0.496 local terms energy: -88.653739 where: bonds (distance) C4'-P energy: -14.863 bonds (distance) P-C4' energy: -12.016 flat angles C4'-P-C4' energy: -20.792 flat angles P-C4'-P energy: -16.992 tors. eta vs tors. theta energy: -23.992 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -336.304414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.304414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.403075 (E_RNA) where: Base-Base interactions energy: -243.033 where: short stacking energy: -97.369 Base-Backbone interact. energy: 0.008 local terms energy: -93.377543 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -20.214 flat angles P-C4'-P energy: -10.000 tors. eta vs tors. theta energy: -17.437 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -296.053207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.053207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.517664 (E_RNA) where: Base-Base interactions energy: -193.461 where: short stacking energy: -82.235 Base-Backbone interact. energy: -0.137 local terms energy: -102.919462 where: bonds (distance) C4'-P energy: -20.388 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -23.014 flat angles P-C4'-P energy: -13.638 tors. eta vs tors. theta energy: -22.528 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -260.755965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.755965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.624829 (E_RNA) where: Base-Base interactions energy: -176.075 where: short stacking energy: -76.436 Base-Backbone interact. energy: 0.437 local terms energy: -94.551134 where: bonds (distance) C4'-P energy: -19.375 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -23.524 flat angles P-C4'-P energy: -10.741 tors. eta vs tors. theta energy: -18.098 Dist. restrs. and SS energy: 8.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -388.599695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.599695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.837870 (E_RNA) where: Base-Base interactions energy: -264.807 where: short stacking energy: -113.666 Base-Backbone interact. energy: -0.547 local terms energy: -123.483912 where: bonds (distance) C4'-P energy: -27.027 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -16.443 tors. eta vs tors. theta energy: -26.436 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -364.348343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.348343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.402319 (E_RNA) where: Base-Base interactions energy: -245.859 where: short stacking energy: -94.583 Base-Backbone interact. energy: -0.422 local terms energy: -118.137158 where: bonds (distance) C4'-P energy: -27.776 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -27.012 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -18.051 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -380.760356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.760356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.786906 (E_RNA) where: Base-Base interactions energy: -256.074 where: short stacking energy: -110.161 Base-Backbone interact. energy: -0.279 local terms energy: -124.434667 where: bonds (distance) C4'-P energy: -24.830 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -26.912 flat angles P-C4'-P energy: -13.933 tors. eta vs tors. theta energy: -30.990 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -350.182223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.182223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.260055 (E_RNA) where: Base-Base interactions energy: -241.652 where: short stacking energy: -100.924 Base-Backbone interact. energy: -1.498 local terms energy: -107.110044 where: bonds (distance) C4'-P energy: -21.086 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -26.586 flat angles P-C4'-P energy: -15.039 tors. eta vs tors. theta energy: -21.969 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -324.924021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.924021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.995420 (E_RNA) where: Base-Base interactions energy: -223.663 where: short stacking energy: -90.890 Base-Backbone interact. energy: -0.888 local terms energy: -100.444889 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -22.604 flat angles C4'-P-C4' energy: -21.054 flat angles P-C4'-P energy: -15.985 tors. eta vs tors. theta energy: -18.460 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -359.733943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.733943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.759513 (E_RNA) where: Base-Base interactions energy: -258.026 where: short stacking energy: -107.662 Base-Backbone interact. energy: 1.700 local terms energy: -103.433772 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -20.389 flat angles C4'-P-C4' energy: -23.729 flat angles P-C4'-P energy: -17.693 tors. eta vs tors. theta energy: -18.360 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -330.302529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.302529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.599023 (E_RNA) where: Base-Base interactions energy: -231.365 where: short stacking energy: -94.870 Base-Backbone interact. energy: 1.891 local terms energy: -101.124616 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -23.363 flat angles C4'-P-C4' energy: -24.218 flat angles P-C4'-P energy: -6.904 tors. eta vs tors. theta energy: -21.543 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -318.259641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.259641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.629473 (E_RNA) where: Base-Base interactions energy: -223.211 where: short stacking energy: -86.106 Base-Backbone interact. energy: 0.480 local terms energy: -95.898887 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -19.391 flat angles P-C4'-P energy: -12.895 tors. eta vs tors. theta energy: -14.172 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -270.312758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.312758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.104862 (E_RNA) where: Base-Base interactions energy: -180.055 where: short stacking energy: -69.509 Base-Backbone interact. energy: -0.577 local terms energy: -96.809396 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -21.465 flat angles P-C4'-P energy: -6.623 tors. eta vs tors. theta energy: -18.994 Dist. restrs. and SS energy: 6.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -267.375425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.375425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.897803 (E_RNA) where: Base-Base interactions energy: -187.997 where: short stacking energy: -75.074 Base-Backbone interact. energy: 0.199 local terms energy: -80.100363 where: bonds (distance) C4'-P energy: -18.422 bonds (distance) P-C4' energy: -18.036 flat angles C4'-P-C4' energy: -21.558 flat angles P-C4'-P energy: -8.001 tors. eta vs tors. theta energy: -14.084 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -383.435289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.435289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.568689 (E_RNA) where: Base-Base interactions energy: -259.038 where: short stacking energy: -102.955 Base-Backbone interact. energy: -1.258 local terms energy: -123.271862 where: bonds (distance) C4'-P energy: -31.312 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -24.509 flat angles P-C4'-P energy: -15.229 tors. eta vs tors. theta energy: -26.321 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -369.275856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.275856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.370829 (E_RNA) where: Base-Base interactions energy: -253.632 where: short stacking energy: -113.257 Base-Backbone interact. energy: -0.584 local terms energy: -115.154048 where: bonds (distance) C4'-P energy: -24.933 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -23.569 flat angles P-C4'-P energy: -12.883 tors. eta vs tors. theta energy: -24.742 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -355.294796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.294796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.694652 (E_RNA) where: Base-Base interactions energy: -236.849 where: short stacking energy: -101.969 Base-Backbone interact. energy: -1.446 local terms energy: -118.182408 where: bonds (distance) C4'-P energy: -24.940 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -22.415 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -21.289 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.782 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -322.671886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.671886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.706946 (E_RNA) where: Base-Base interactions energy: -222.021 where: short stacking energy: -92.762 Base-Backbone interact. energy: -0.595 local terms energy: -100.091503 where: bonds (distance) C4'-P energy: -22.043 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -18.560 flat angles P-C4'-P energy: -14.892 tors. eta vs tors. theta energy: -18.533 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -341.860773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.860773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.887808 (E_RNA) where: Base-Base interactions energy: -237.874 where: short stacking energy: -99.222 Base-Backbone interact. energy: -0.627 local terms energy: -103.386648 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -10.057 flat angles C4'-P-C4' energy: -24.761 flat angles P-C4'-P energy: -20.010 tors. eta vs tors. theta energy: -23.044 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -331.330876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.330876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.439938 (E_RNA) where: Base-Base interactions energy: -224.380 where: short stacking energy: -98.502 Base-Backbone interact. energy: -0.273 local terms energy: -106.787195 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -24.434 flat angles C4'-P-C4' energy: -21.159 flat angles P-C4'-P energy: -15.308 tors. eta vs tors. theta energy: -22.243 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -334.920286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.920286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.107609 (E_RNA) where: Base-Base interactions energy: -229.120 where: short stacking energy: -94.964 Base-Backbone interact. energy: 0.085 local terms energy: -106.073548 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -26.960 flat angles P-C4'-P energy: -5.406 tors. eta vs tors. theta energy: -24.425 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -309.838411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.838411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.321481 (E_RNA) where: Base-Base interactions energy: -223.679 where: short stacking energy: -86.455 Base-Backbone interact. energy: 1.389 local terms energy: -88.030636 where: bonds (distance) C4'-P energy: -10.972 bonds (distance) P-C4' energy: -23.452 flat angles C4'-P-C4' energy: -25.124 flat angles P-C4'-P energy: -13.699 tors. eta vs tors. theta energy: -14.784 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -267.144529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.144529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.201140 (E_RNA) where: Base-Base interactions energy: -195.119 where: short stacking energy: -85.948 Base-Backbone interact. energy: 1.086 local terms energy: -82.167613 where: bonds (distance) C4'-P energy: -11.293 bonds (distance) P-C4' energy: -23.045 flat angles C4'-P-C4' energy: -22.532 flat angles P-C4'-P energy: -11.707 tors. eta vs tors. theta energy: -13.591 Dist. restrs. and SS energy: 9.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -272.524203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.524203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.268541 (E_RNA) where: Base-Base interactions energy: -194.315 where: short stacking energy: -76.229 Base-Backbone interact. energy: 2.577 local terms energy: -88.164199 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -23.104 flat angles P-C4'-P energy: -9.539 tors. eta vs tors. theta energy: -11.630 Dist. restrs. and SS energy: 6.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.634 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -387.226102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.226102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.290998 (E_RNA) where: Base-Base interactions energy: -268.356 where: short stacking energy: -111.277 Base-Backbone interact. energy: -1.081 local terms energy: -117.853916 where: bonds (distance) C4'-P energy: -28.895 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -25.778 flat angles P-C4'-P energy: -7.269 tors. eta vs tors. theta energy: -27.520 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -368.312187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.312187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.625154 (E_RNA) where: Base-Base interactions energy: -251.164 where: short stacking energy: -111.444 Base-Backbone interact. energy: -0.101 local terms energy: -117.360318 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -23.885 flat angles P-C4'-P energy: -15.061 tors. eta vs tors. theta energy: -26.356 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -355.343236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.343236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.359109 (E_RNA) where: Base-Base interactions energy: -240.330 where: short stacking energy: -104.153 Base-Backbone interact. energy: -0.640 local terms energy: -114.388970 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -23.090 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -21.730 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -344.753976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.753976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.880684 (E_RNA) where: Base-Base interactions energy: -235.554 where: short stacking energy: -100.519 Base-Backbone interact. energy: -1.512 local terms energy: -107.814427 where: bonds (distance) C4'-P energy: -24.485 bonds (distance) P-C4' energy: -21.677 flat angles C4'-P-C4' energy: -19.557 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -20.329 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -352.399631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.399631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.496208 (E_RNA) where: Base-Base interactions energy: -234.595 where: short stacking energy: -99.903 Base-Backbone interact. energy: -0.912 local terms energy: -118.373531 where: bonds (distance) C4'-P energy: -24.270 bonds (distance) P-C4' energy: -21.804 flat angles C4'-P-C4' energy: -26.463 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -25.627 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.384 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -330.744385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.744385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.954191 (E_RNA) where: Base-Base interactions energy: -221.851 where: short stacking energy: -94.117 Base-Backbone interact. energy: -0.163 local terms energy: -108.939334 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -23.795 flat angles P-C4'-P energy: -16.954 tors. eta vs tors. theta energy: -22.761 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -308.525115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.525115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.870587 (E_RNA) where: Base-Base interactions energy: -217.159 where: short stacking energy: -82.525 Base-Backbone interact. energy: -0.474 local terms energy: -91.237815 where: bonds (distance) C4'-P energy: -19.860 bonds (distance) P-C4' energy: -22.536 flat angles C4'-P-C4' energy: -18.394 flat angles P-C4'-P energy: -15.471 tors. eta vs tors. theta energy: -14.977 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -336.344214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.344214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.595272 (E_RNA) where: Base-Base interactions energy: -224.490 where: short stacking energy: -87.886 Base-Backbone interact. energy: -0.547 local terms energy: -111.558569 where: bonds (distance) C4'-P energy: -22.303 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -23.717 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -24.168 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -264.943607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.943607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.502672 (E_RNA) where: Base-Base interactions energy: -181.432 where: short stacking energy: -78.603 Base-Backbone interact. energy: -0.412 local terms energy: -91.658576 where: bonds (distance) C4'-P energy: -21.065 bonds (distance) P-C4' energy: -21.684 flat angles C4'-P-C4' energy: -21.644 flat angles P-C4'-P energy: -17.382 tors. eta vs tors. theta energy: -9.884 Dist. restrs. and SS energy: 8.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -283.260200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.260200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.507842 (E_RNA) where: Base-Base interactions energy: -207.948 where: short stacking energy: -82.326 Base-Backbone interact. energy: -0.729 local terms energy: -74.831000 where: bonds (distance) C4'-P energy: -13.630 bonds (distance) P-C4' energy: -18.952 flat angles C4'-P-C4' energy: -14.980 flat angles P-C4'-P energy: -17.832 tors. eta vs tors. theta energy: -9.437 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -383.407515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.407515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.427157 (E_RNA) where: Base-Base interactions energy: -264.742 where: short stacking energy: -107.484 Base-Backbone interact. energy: -0.939 local terms energy: -117.746122 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -24.800 flat angles P-C4'-P energy: -19.026 tors. eta vs tors. theta energy: -26.374 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -369.768907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.768907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.034819 (E_RNA) where: Base-Base interactions energy: -242.663 where: short stacking energy: -107.026 Base-Backbone interact. energy: -0.528 local terms energy: -126.844499 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -29.002 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -27.040 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -375.111943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.111943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.315279 (E_RNA) where: Base-Base interactions energy: -259.453 where: short stacking energy: -121.222 Base-Backbone interact. energy: -0.172 local terms energy: -115.690222 where: bonds (distance) C4'-P energy: -27.056 bonds (distance) P-C4' energy: -23.870 flat angles C4'-P-C4' energy: -17.724 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -28.578 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -338.991910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.991910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.135529 (E_RNA) where: Base-Base interactions energy: -233.080 where: short stacking energy: -101.789 Base-Backbone interact. energy: 0.418 local terms energy: -107.074314 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -23.777 flat angles C4'-P-C4' energy: -22.640 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -20.079 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -334.180264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.180264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.310167 (E_RNA) where: Base-Base interactions energy: -230.904 where: short stacking energy: -96.005 Base-Backbone interact. energy: 0.422 local terms energy: -103.828202 where: bonds (distance) C4'-P energy: -20.816 bonds (distance) P-C4' energy: -23.984 flat angles C4'-P-C4' energy: -25.309 flat angles P-C4'-P energy: -13.909 tors. eta vs tors. theta energy: -19.811 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -340.751293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.751293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.754349 (E_RNA) where: Base-Base interactions energy: -238.072 where: short stacking energy: -97.136 Base-Backbone interact. energy: 0.120 local terms energy: -102.802231 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -20.601 flat angles C4'-P-C4' energy: -24.826 flat angles P-C4'-P energy: -9.071 tors. eta vs tors. theta energy: -22.172 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -343.902849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.902849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.956923 (E_RNA) where: Base-Base interactions energy: -222.567 where: short stacking energy: -89.129 Base-Backbone interact. energy: 0.128 local terms energy: -121.518206 where: bonds (distance) C4'-P energy: -27.548 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -12.113 tors. eta vs tors. theta energy: -25.463 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -321.265641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.265641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.385632 (E_RNA) where: Base-Base interactions energy: -223.643 where: short stacking energy: -90.715 Base-Backbone interact. energy: -0.234 local terms energy: -97.692307 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -20.929 flat angles C4'-P-C4' energy: -22.731 flat angles P-C4'-P energy: -13.512 tors. eta vs tors. theta energy: -20.197 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -259.865147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.865147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.003104 (E_RNA) where: Base-Base interactions energy: -190.956 where: short stacking energy: -82.599 Base-Backbone interact. energy: 1.305 local terms energy: -80.353031 where: bonds (distance) C4'-P energy: -13.467 bonds (distance) P-C4' energy: -18.511 flat angles C4'-P-C4' energy: -19.576 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -10.070 Dist. restrs. and SS energy: 10.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -296.684692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.684692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.977705 (E_RNA) where: Base-Base interactions energy: -209.312 where: short stacking energy: -79.416 Base-Backbone interact. energy: 1.423 local terms energy: -89.088843 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -16.995 flat angles P-C4'-P energy: -13.434 tors. eta vs tors. theta energy: -15.087 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -380.289053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.289053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.694714 (E_RNA) where: Base-Base interactions energy: -255.196 where: short stacking energy: -102.055 Base-Backbone interact. energy: -0.626 local terms energy: -124.873294 where: bonds (distance) C4'-P energy: -23.231 bonds (distance) P-C4' energy: -25.898 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -25.676 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -374.050378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.050378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.139559 (E_RNA) where: Base-Base interactions energy: -248.206 where: short stacking energy: -110.368 Base-Backbone interact. energy: -0.444 local terms energy: -125.489432 where: bonds (distance) C4'-P energy: -19.844 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -17.298 tors. eta vs tors. theta energy: -31.702 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -357.358925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.358925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.459091 (E_RNA) where: Base-Base interactions energy: -248.281 where: short stacking energy: -109.176 Base-Backbone interact. energy: -0.400 local terms energy: -108.778138 where: bonds (distance) C4'-P energy: -16.422 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -27.673 flat angles P-C4'-P energy: -17.136 tors. eta vs tors. theta energy: -22.484 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -336.370388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.370388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.766122 (E_RNA) where: Base-Base interactions energy: -227.802 where: short stacking energy: -97.475 Base-Backbone interact. energy: -0.287 local terms energy: -108.907829 where: bonds (distance) C4'-P energy: -20.883 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -19.162 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -21.744 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -336.593358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.593358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.901311 (E_RNA) where: Base-Base interactions energy: -244.091 where: short stacking energy: -100.154 Base-Backbone interact. energy: -0.668 local terms energy: -92.143022 where: bonds (distance) C4'-P energy: -23.045 bonds (distance) P-C4' energy: -11.962 flat angles C4'-P-C4' energy: -23.311 flat angles P-C4'-P energy: -13.839 tors. eta vs tors. theta energy: -19.987 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -339.398527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.398527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.591246 (E_RNA) where: Base-Base interactions energy: -232.718 where: short stacking energy: -87.821 Base-Backbone interact. energy: -0.470 local terms energy: -106.403215 where: bonds (distance) C4'-P energy: -21.036 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -20.144 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: -22.255 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -340.389200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.389200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.495749 (E_RNA) where: Base-Base interactions energy: -231.248 where: short stacking energy: -95.596 Base-Backbone interact. energy: 0.595 local terms energy: -109.920775 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -28.470 flat angles P-C4'-P energy: -12.894 tors. eta vs tors. theta energy: -16.723 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -315.453142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.453142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.714328 (E_RNA) where: Base-Base interactions energy: -208.282 where: short stacking energy: -84.469 Base-Backbone interact. energy: -0.231 local terms energy: -107.200719 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -22.326 flat angles P-C4'-P energy: -11.190 tors. eta vs tors. theta energy: -25.360 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -298.002828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.002828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.108745 (E_RNA) where: Base-Base interactions energy: -206.620 where: short stacking energy: -85.275 Base-Backbone interact. energy: -0.844 local terms energy: -90.645051 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -23.295 flat angles C4'-P-C4' energy: -16.052 flat angles P-C4'-P energy: -10.086 tors. eta vs tors. theta energy: -16.588 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -271.754170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.754170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.856612 (E_RNA) where: Base-Base interactions energy: -176.011 where: short stacking energy: -71.140 Base-Backbone interact. energy: -0.126 local terms energy: -99.720329 where: bonds (distance) C4'-P energy: -28.970 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -20.472 flat angles P-C4'-P energy: -13.951 tors. eta vs tors. theta energy: -13.546 Dist. restrs. and SS energy: 4.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -371.580473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.580473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.595325 (E_RNA) where: Base-Base interactions energy: -259.106 where: short stacking energy: -100.580 Base-Backbone interact. energy: -0.616 local terms energy: -111.873140 where: bonds (distance) C4'-P energy: -29.476 bonds (distance) P-C4' energy: -21.920 flat angles C4'-P-C4' energy: -20.747 flat angles P-C4'-P energy: -17.554 tors. eta vs tors. theta energy: -22.174 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -373.923330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.923330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.093768 (E_RNA) where: Base-Base interactions energy: -253.846 where: short stacking energy: -116.503 Base-Backbone interact. energy: -0.746 local terms energy: -119.501909 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -26.736 flat angles P-C4'-P energy: -11.625 tors. eta vs tors. theta energy: -28.059 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -380.593339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.593339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.736909 (E_RNA) where: Base-Base interactions energy: -256.797 where: short stacking energy: -118.556 Base-Backbone interact. energy: -1.390 local terms energy: -124.662740 where: bonds (distance) C4'-P energy: -26.534 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -27.958 flat angles P-C4'-P energy: -17.120 tors. eta vs tors. theta energy: -28.148 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.113 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -366.342497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.342497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.378930 (E_RNA) where: Base-Base interactions energy: -242.929 where: short stacking energy: -99.190 Base-Backbone interact. energy: -0.868 local terms energy: -122.582264 where: bonds (distance) C4'-P energy: -21.927 bonds (distance) P-C4' energy: -29.986 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -20.950 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -321.494473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.494473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.511663 (E_RNA) where: Base-Base interactions energy: -221.505 where: short stacking energy: -94.816 Base-Backbone interact. energy: -0.572 local terms energy: -101.053249 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -19.878 flat angles P-C4'-P energy: -17.792 tors. eta vs tors. theta energy: -19.899 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.619 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -336.797660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.797660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.092250 (E_RNA) where: Base-Base interactions energy: -227.418 where: short stacking energy: -95.947 Base-Backbone interact. energy: -0.008 local terms energy: -109.666908 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -21.511 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: -23.932 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -329.703952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.703952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.801561 (E_RNA) where: Base-Base interactions energy: -225.340 where: short stacking energy: -90.609 Base-Backbone interact. energy: 1.727 local terms energy: -106.188793 where: bonds (distance) C4'-P energy: -23.885 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -19.579 flat angles P-C4'-P energy: -16.616 tors. eta vs tors. theta energy: -22.688 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -306.218588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.218588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.674630 (E_RNA) where: Base-Base interactions energy: -217.776 where: short stacking energy: -85.226 Base-Backbone interact. energy: 2.160 local terms energy: -91.058658 where: bonds (distance) C4'-P energy: -22.009 bonds (distance) P-C4' energy: -18.700 flat angles C4'-P-C4' energy: -20.786 flat angles P-C4'-P energy: -12.504 tors. eta vs tors. theta energy: -17.061 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -268.565532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.565532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.808009 (E_RNA) where: Base-Base interactions energy: -187.011 where: short stacking energy: -73.326 Base-Backbone interact. energy: -0.300 local terms energy: -84.497608 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -19.245 flat angles C4'-P-C4' energy: -13.305 flat angles P-C4'-P energy: -12.996 tors. eta vs tors. theta energy: -17.043 Dist. restrs. and SS energy: 3.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -264.455176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.455176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.779130 (E_RNA) where: Base-Base interactions energy: -185.542 where: short stacking energy: -89.970 Base-Backbone interact. energy: -0.828 local terms energy: -84.408877 where: bonds (distance) C4'-P energy: -19.640 bonds (distance) P-C4' energy: -22.047 flat angles C4'-P-C4' energy: -14.619 flat angles P-C4'-P energy: -8.177 tors. eta vs tors. theta energy: -19.925 Dist. restrs. and SS energy: 6.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -382.813404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.813404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.972700 (E_RNA) where: Base-Base interactions energy: -253.477 where: short stacking energy: -114.896 Base-Backbone interact. energy: -0.526 local terms energy: -128.969949 where: bonds (distance) C4'-P energy: -27.871 bonds (distance) P-C4' energy: -30.414 flat angles C4'-P-C4' energy: -24.794 flat angles P-C4'-P energy: -18.790 tors. eta vs tors. theta energy: -27.101 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -370.094356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.094356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.136973 (E_RNA) where: Base-Base interactions energy: -249.571 where: short stacking energy: -95.275 Base-Backbone interact. energy: -1.256 local terms energy: -119.310060 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -28.327 flat angles C4'-P-C4' energy: -24.729 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -20.382 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -355.894407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.894407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.163381 (E_RNA) where: Base-Base interactions energy: -239.693 where: short stacking energy: -86.924 Base-Backbone interact. energy: -1.288 local terms energy: -115.182429 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -30.387 flat angles C4'-P-C4' energy: -24.620 flat angles P-C4'-P energy: -12.791 tors. eta vs tors. theta energy: -21.352 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -358.646894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.646894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.797554 (E_RNA) where: Base-Base interactions energy: -244.364 where: short stacking energy: -111.080 Base-Backbone interact. energy: 0.914 local terms energy: -117.109028 where: bonds (distance) C4'-P energy: -20.307 bonds (distance) P-C4' energy: -22.104 flat angles C4'-P-C4' energy: -25.825 flat angles P-C4'-P energy: -18.389 tors. eta vs tors. theta energy: -30.484 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.761 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -328.200834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.200834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.222266 (E_RNA) where: Base-Base interactions energy: -223.570 where: short stacking energy: -90.212 Base-Backbone interact. energy: -1.032 local terms energy: -103.619828 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -22.359 flat angles C4'-P-C4' energy: -26.265 flat angles P-C4'-P energy: -16.163 tors. eta vs tors. theta energy: -14.084 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -320.238803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.238803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.465157 (E_RNA) where: Base-Base interactions energy: -218.177 where: short stacking energy: -94.424 Base-Backbone interact. energy: -0.916 local terms energy: -101.372666 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -21.478 flat angles C4'-P-C4' energy: -26.449 flat angles P-C4'-P energy: -10.710 tors. eta vs tors. theta energy: -21.201 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -324.040529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.040529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.340944 (E_RNA) where: Base-Base interactions energy: -221.872 where: short stacking energy: -92.829 Base-Backbone interact. energy: -1.544 local terms energy: -100.925010 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -16.424 flat angles C4'-P-C4' energy: -23.845 flat angles P-C4'-P energy: -12.726 tors. eta vs tors. theta energy: -21.567 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -303.275864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.275864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.331206 (E_RNA) where: Base-Base interactions energy: -216.221 where: short stacking energy: -85.702 Base-Backbone interact. energy: 0.812 local terms energy: -87.921687 where: bonds (distance) C4'-P energy: -12.940 bonds (distance) P-C4' energy: -20.864 flat angles C4'-P-C4' energy: -19.236 flat angles P-C4'-P energy: -17.180 tors. eta vs tors. theta energy: -17.702 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -274.277875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.277875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.394140 (E_RNA) where: Base-Base interactions energy: -193.427 where: short stacking energy: -80.916 Base-Backbone interact. energy: -0.576 local terms energy: -86.391222 where: bonds (distance) C4'-P energy: -13.079 bonds (distance) P-C4' energy: -21.810 flat angles C4'-P-C4' energy: -21.063 flat angles P-C4'-P energy: -13.089 tors. eta vs tors. theta energy: -17.350 Dist. restrs. and SS energy: 6.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -294.296091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.296091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.728192 (E_RNA) where: Base-Base interactions energy: -201.077 where: short stacking energy: -78.728 Base-Backbone interact. energy: -0.263 local terms energy: -93.388259 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -23.521 flat angles C4'-P-C4' energy: -19.568 flat angles P-C4'-P energy: -13.257 tors. eta vs tors. theta energy: -17.457 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -389.764846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.764846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.860977 (E_RNA) where: Base-Base interactions energy: -263.313 where: short stacking energy: -120.048 Base-Backbone interact. energy: -0.389 local terms energy: -126.159203 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -25.047 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -358.330505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.330505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.923957 (E_RNA) where: Base-Base interactions energy: -243.388 where: short stacking energy: -94.780 Base-Backbone interact. energy: -1.247 local terms energy: -114.289271 where: bonds (distance) C4'-P energy: -23.454 bonds (distance) P-C4' energy: -28.957 flat angles C4'-P-C4' energy: -26.884 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -16.882 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -359.176854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.176854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.282322 (E_RNA) where: Base-Base interactions energy: -249.552 where: short stacking energy: -100.967 Base-Backbone interact. energy: -1.104 local terms energy: -108.625744 where: bonds (distance) C4'-P energy: -23.984 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -22.433 flat angles P-C4'-P energy: -16.666 tors. eta vs tors. theta energy: -17.678 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -316.840120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.840120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.998751 (E_RNA) where: Base-Base interactions energy: -216.905 where: short stacking energy: -77.906 Base-Backbone interact. energy: -0.297 local terms energy: -99.796683 where: bonds (distance) C4'-P energy: -25.041 bonds (distance) P-C4' energy: -20.907 flat angles C4'-P-C4' energy: -24.878 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: -10.481 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -352.763171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.763171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.928831 (E_RNA) where: Base-Base interactions energy: -244.551 where: short stacking energy: -115.037 Base-Backbone interact. energy: -0.329 local terms energy: -109.549956 where: bonds (distance) C4'-P energy: -21.400 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -21.652 flat angles P-C4'-P energy: -16.615 tors. eta vs tors. theta energy: -25.897 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.501 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -326.729395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.729395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.829398 (E_RNA) where: Base-Base interactions energy: -223.178 where: short stacking energy: -97.702 Base-Backbone interact. energy: 0.862 local terms energy: -104.513755 where: bonds (distance) C4'-P energy: -25.798 bonds (distance) P-C4' energy: -22.081 flat angles C4'-P-C4' energy: -25.099 flat angles P-C4'-P energy: -13.346 tors. eta vs tors. theta energy: -18.189 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -345.296595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.296595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.400503 (E_RNA) where: Base-Base interactions energy: -233.654 where: short stacking energy: -99.906 Base-Backbone interact. energy: -0.881 local terms energy: -110.865576 where: bonds (distance) C4'-P energy: -20.611 bonds (distance) P-C4' energy: -24.761 flat angles C4'-P-C4' energy: -26.241 flat angles P-C4'-P energy: -14.671 tors. eta vs tors. theta energy: -24.582 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -322.779522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.779522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.894001 (E_RNA) where: Base-Base interactions energy: -218.183 where: short stacking energy: -81.502 Base-Backbone interact. energy: -0.043 local terms energy: -104.668313 where: bonds (distance) C4'-P energy: -25.992 bonds (distance) P-C4' energy: -19.542 flat angles C4'-P-C4' energy: -21.986 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -16.689 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -266.887743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.887743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.522970 (E_RNA) where: Base-Base interactions energy: -190.813 where: short stacking energy: -74.387 Base-Backbone interact. energy: -0.408 local terms energy: -81.301842 where: bonds (distance) C4'-P energy: -17.477 bonds (distance) P-C4' energy: -16.716 flat angles C4'-P-C4' energy: -25.564 flat angles P-C4'-P energy: -10.856 tors. eta vs tors. theta energy: -10.689 Dist. restrs. and SS energy: 5.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -291.216556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.216556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.400799 (E_RNA) where: Base-Base interactions energy: -204.142 where: short stacking energy: -75.172 Base-Backbone interact. energy: -0.410 local terms energy: -87.138049 where: bonds (distance) C4'-P energy: -17.525 bonds (distance) P-C4' energy: -23.614 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -6.132 tors. eta vs tors. theta energy: -10.433 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -374.531370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.531370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.621747 (E_RNA) where: Base-Base interactions energy: -261.033 where: short stacking energy: -108.135 Base-Backbone interact. energy: -1.753 local terms energy: -111.836446 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -25.002 flat angles P-C4'-P energy: -14.810 tors. eta vs tors. theta energy: -21.306 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -386.883517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.883517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.940312 (E_RNA) where: Base-Base interactions energy: -261.990 where: short stacking energy: -122.702 Base-Backbone interact. energy: -0.275 local terms energy: -124.674940 where: bonds (distance) C4'-P energy: -19.506 bonds (distance) P-C4' energy: -25.699 flat angles C4'-P-C4' energy: -26.562 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -30.607 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -334.611173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.611173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.704303 (E_RNA) where: Base-Base interactions energy: -234.794 where: short stacking energy: -92.487 Base-Backbone interact. energy: -1.146 local terms energy: -101.693173 where: bonds (distance) C4'-P energy: -22.879 bonds (distance) P-C4' energy: -20.235 flat angles C4'-P-C4' energy: -26.267 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: -13.591 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.929 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -364.472435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.472435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.577103 (E_RNA) where: Base-Base interactions energy: -252.491 where: short stacking energy: -94.153 Base-Backbone interact. energy: -1.059 local terms energy: -111.027357 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -24.816 flat angles C4'-P-C4' energy: -27.627 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -17.183 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -356.925982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.925982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.122264 (E_RNA) where: Base-Base interactions energy: -237.066 where: short stacking energy: -101.796 Base-Backbone interact. energy: -1.944 local terms energy: -118.112990 where: bonds (distance) C4'-P energy: -18.401 bonds (distance) P-C4' energy: -25.859 flat angles C4'-P-C4' energy: -26.320 flat angles P-C4'-P energy: -17.377 tors. eta vs tors. theta energy: -30.156 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -340.911609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.911609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.013841 (E_RNA) where: Base-Base interactions energy: -227.089 where: short stacking energy: -87.208 Base-Backbone interact. energy: -1.003 local terms energy: -112.921509 where: bonds (distance) C4'-P energy: -23.843 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -13.673 tors. eta vs tors. theta energy: -17.802 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -318.342466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.342466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.470789 (E_RNA) where: Base-Base interactions energy: -220.097 where: short stacking energy: -91.055 Base-Backbone interact. energy: 1.833 local terms energy: -100.206938 where: bonds (distance) C4'-P energy: -15.761 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -20.140 flat angles P-C4'-P energy: -14.295 tors. eta vs tors. theta energy: -23.134 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -322.803475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.803475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.965805 (E_RNA) where: Base-Base interactions energy: -219.030 where: short stacking energy: -86.518 Base-Backbone interact. energy: -0.586 local terms energy: -103.413457 where: bonds (distance) C4'-P energy: -20.660 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -15.611 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -19.356 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -303.075300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.075300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.267981 (E_RNA) where: Base-Base interactions energy: -198.151 where: short stacking energy: -74.911 Base-Backbone interact. energy: 0.668 local terms energy: -105.784727 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -25.938 flat angles P-C4'-P energy: -14.040 tors. eta vs tors. theta energy: -12.456 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -252.688430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.688430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.783813 (E_RNA) where: Base-Base interactions energy: -172.587 where: short stacking energy: -72.755 Base-Backbone interact. energy: -0.567 local terms energy: -86.630076 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -15.890 flat angles C4'-P-C4' energy: -17.935 flat angles P-C4'-P energy: -16.021 tors. eta vs tors. theta energy: -13.224 Dist. restrs. and SS energy: 7.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -380.458464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.458464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.614203 (E_RNA) where: Base-Base interactions energy: -260.096 where: short stacking energy: -110.653 Base-Backbone interact. energy: -1.777 local terms energy: -118.740780 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -24.821 flat angles P-C4'-P energy: -14.902 tors. eta vs tors. theta energy: -21.516 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -379.016708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.016708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.021279 (E_RNA) where: Base-Base interactions energy: -259.414 where: short stacking energy: -113.582 Base-Backbone interact. energy: -0.368 local terms energy: -119.240206 where: bonds (distance) C4'-P energy: -19.482 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -24.137 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -25.572 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -367.284282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.284282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.400787 (E_RNA) where: Base-Base interactions energy: -253.481 where: short stacking energy: -108.574 Base-Backbone interact. energy: 0.054 local terms energy: -117.435563 where: bonds (distance) C4'-P energy: -26.191 bonds (distance) P-C4' energy: -23.140 flat angles C4'-P-C4' energy: -24.303 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -24.028 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.462 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -349.846753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.846753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.110820 (E_RNA) where: Base-Base interactions energy: -232.595 where: short stacking energy: -96.241 Base-Backbone interact. energy: 2.391 local terms energy: -119.906621 where: bonds (distance) C4'-P energy: -27.664 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -23.014 flat angles P-C4'-P energy: -11.293 tors. eta vs tors. theta energy: -29.332 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -356.982816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.982816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.036690 (E_RNA) where: Base-Base interactions energy: -257.111 where: short stacking energy: -105.087 Base-Backbone interact. energy: -0.984 local terms energy: -98.941815 where: bonds (distance) C4'-P energy: -26.928 bonds (distance) P-C4' energy: -16.575 flat angles C4'-P-C4' energy: -23.281 flat angles P-C4'-P energy: -11.021 tors. eta vs tors. theta energy: -21.137 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -333.702406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.702406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.748335 (E_RNA) where: Base-Base interactions energy: -219.934 where: short stacking energy: -90.302 Base-Backbone interact. energy: -0.169 local terms energy: -113.645929 where: bonds (distance) C4'-P energy: -25.649 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -22.742 flat angles P-C4'-P energy: -15.257 tors. eta vs tors. theta energy: -23.907 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -317.165512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.165512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.231243 (E_RNA) where: Base-Base interactions energy: -232.771 where: short stacking energy: -87.140 Base-Backbone interact. energy: 0.780 local terms energy: -85.239984 where: bonds (distance) C4'-P energy: -23.877 bonds (distance) P-C4' energy: -22.125 flat angles C4'-P-C4' energy: -17.767 flat angles P-C4'-P energy: -7.635 tors. eta vs tors. theta energy: -13.835 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -304.769674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.769674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.660056 (E_RNA) where: Base-Base interactions energy: -204.089 where: short stacking energy: -86.801 Base-Backbone interact. energy: 2.171 local terms energy: -103.742129 where: bonds (distance) C4'-P energy: -15.181 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -26.209 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -22.858 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -336.278731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.278731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.425870 (E_RNA) where: Base-Base interactions energy: -226.235 where: short stacking energy: -93.786 Base-Backbone interact. energy: -0.646 local terms energy: -109.544697 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -23.501 flat angles P-C4'-P energy: -16.084 tors. eta vs tors. theta energy: -21.288 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -279.315313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.315313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.044891 (E_RNA) where: Base-Base interactions energy: -189.337 where: short stacking energy: -80.390 Base-Backbone interact. energy: -0.374 local terms energy: -95.333750 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -22.714 flat angles C4'-P-C4' energy: -22.425 flat angles P-C4'-P energy: -10.439 tors. eta vs tors. theta energy: -15.919 Dist. restrs. and SS energy: 5.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -390.485185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.485185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.630750 (E_RNA) where: Base-Base interactions energy: -260.374 where: short stacking energy: -119.388 Base-Backbone interact. energy: -0.515 local terms energy: -129.741871 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -27.317 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -29.426 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -378.953571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.953571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.067087 (E_RNA) where: Base-Base interactions energy: -260.207 where: short stacking energy: -109.021 Base-Backbone interact. energy: -1.720 local terms energy: -117.140627 where: bonds (distance) C4'-P energy: -21.271 bonds (distance) P-C4' energy: -27.960 flat angles C4'-P-C4' energy: -27.485 flat angles P-C4'-P energy: -17.527 tors. eta vs tors. theta energy: -22.899 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -349.984904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.984904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.167035 (E_RNA) where: Base-Base interactions energy: -237.341 where: short stacking energy: -92.139 Base-Backbone interact. energy: -0.503 local terms energy: -112.323250 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -28.404 flat angles P-C4'-P energy: -15.337 tors. eta vs tors. theta energy: -20.517 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -340.596253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.596253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.999953 (E_RNA) where: Base-Base interactions energy: -228.944 where: short stacking energy: -89.321 Base-Backbone interact. energy: -0.395 local terms energy: -112.467558 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -25.807 flat angles C4'-P-C4' energy: -24.614 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -19.717 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.807 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -360.874376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.874376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.918090 (E_RNA) where: Base-Base interactions energy: -257.959 where: short stacking energy: -104.763 Base-Backbone interact. energy: -0.720 local terms energy: -102.239804 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -20.041 flat angles P-C4'-P energy: -13.510 tors. eta vs tors. theta energy: -18.811 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -344.057809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.057809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.171748 (E_RNA) where: Base-Base interactions energy: -241.736 where: short stacking energy: -108.994 Base-Backbone interact. energy: -0.268 local terms energy: -102.167705 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -21.393 flat angles C4'-P-C4' energy: -22.071 flat angles P-C4'-P energy: -15.249 tors. eta vs tors. theta energy: -21.621 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -311.959091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.959091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.143921 (E_RNA) where: Base-Base interactions energy: -220.877 where: short stacking energy: -81.546 Base-Backbone interact. energy: -1.093 local terms energy: -90.173543 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -18.676 flat angles P-C4'-P energy: -7.589 tors. eta vs tors. theta energy: -16.879 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -305.527469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.527469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.747082 (E_RNA) where: Base-Base interactions energy: -205.975 where: short stacking energy: -79.466 Base-Backbone interact. energy: -0.994 local terms energy: -98.778789 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -28.491 flat angles P-C4'-P energy: -10.398 tors. eta vs tors. theta energy: -13.010 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -264.865034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.865034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.441486 (E_RNA) where: Base-Base interactions energy: -190.340 where: short stacking energy: -73.407 Base-Backbone interact. energy: -0.052 local terms energy: -79.050142 where: bonds (distance) C4'-P energy: -15.927 bonds (distance) P-C4' energy: -17.994 flat angles C4'-P-C4' energy: -16.888 flat angles P-C4'-P energy: -12.121 tors. eta vs tors. theta energy: -16.119 Dist. restrs. and SS energy: 4.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -315.028054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.028054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.039478 (E_RNA) where: Base-Base interactions energy: -224.986 where: short stacking energy: -93.288 Base-Backbone interact. energy: -0.324 local terms energy: -89.730294 where: bonds (distance) C4'-P energy: -18.948 bonds (distance) P-C4' energy: -21.134 flat angles C4'-P-C4' energy: -20.922 flat angles P-C4'-P energy: -7.903 tors. eta vs tors. theta energy: -20.823 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -386.778068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.778068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.849350 (E_RNA) where: Base-Base interactions energy: -257.855 where: short stacking energy: -117.588 Base-Backbone interact. energy: -0.354 local terms energy: -128.640083 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -27.228 flat angles C4'-P-C4' energy: -26.183 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -30.396 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -382.308922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.308922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.385097 (E_RNA) where: Base-Base interactions energy: -261.759 where: short stacking energy: -103.244 Base-Backbone interact. energy: -0.976 local terms energy: -119.650100 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -25.657 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -20.287 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -352.367146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.367146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.806614 (E_RNA) where: Base-Base interactions energy: -245.199 where: short stacking energy: -105.551 Base-Backbone interact. energy: -0.918 local terms energy: -108.341873 where: bonds (distance) C4'-P energy: -17.905 bonds (distance) P-C4' energy: -22.585 flat angles C4'-P-C4' energy: -27.202 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -20.576 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.652 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -356.564947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.564947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.718291 (E_RNA) where: Base-Base interactions energy: -262.856 where: short stacking energy: -101.854 Base-Backbone interact. energy: -1.202 local terms energy: -92.660352 where: bonds (distance) C4'-P energy: -14.197 bonds (distance) P-C4' energy: -23.152 flat angles C4'-P-C4' energy: -24.550 flat angles P-C4'-P energy: -9.893 tors. eta vs tors. theta energy: -20.869 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -332.292581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.292581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.366317 (E_RNA) where: Base-Base interactions energy: -225.034 where: short stacking energy: -92.893 Base-Backbone interact. energy: -0.101 local terms energy: -107.230877 where: bonds (distance) C4'-P energy: -27.958 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -24.315 flat angles P-C4'-P energy: -12.191 tors. eta vs tors. theta energy: -16.716 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -328.895687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.895687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.982704 (E_RNA) where: Base-Base interactions energy: -223.298 where: short stacking energy: -99.508 Base-Backbone interact. energy: 3.522 local terms energy: -109.207530 where: bonds (distance) C4'-P energy: -17.856 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -21.035 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: -27.284 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -320.489011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.489011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.692157 (E_RNA) where: Base-Base interactions energy: -223.766 where: short stacking energy: -86.451 Base-Backbone interact. energy: -0.917 local terms energy: -96.009303 where: bonds (distance) C4'-P energy: -18.518 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -21.951 flat angles P-C4'-P energy: -13.371 tors. eta vs tors. theta energy: -15.799 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -307.984388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.984388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.036250 (E_RNA) where: Base-Base interactions energy: -219.667 where: short stacking energy: -83.569 Base-Backbone interact. energy: -0.087 local terms energy: -88.282073 where: bonds (distance) C4'-P energy: -21.128 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -19.507 flat angles P-C4'-P energy: -11.663 tors. eta vs tors. theta energy: -14.207 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -264.858876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.858876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.253979 (E_RNA) where: Base-Base interactions energy: -182.710 where: short stacking energy: -77.420 Base-Backbone interact. energy: -0.464 local terms energy: -89.080063 where: bonds (distance) C4'-P energy: -17.633 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -24.087 flat angles P-C4'-P energy: -8.495 tors. eta vs tors. theta energy: -14.108 Dist. restrs. and SS energy: 7.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -312.083852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.083852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.735993 (E_RNA) where: Base-Base interactions energy: -219.581 where: short stacking energy: -87.555 Base-Backbone interact. energy: -0.169 local terms energy: -92.986469 where: bonds (distance) C4'-P energy: -20.453 bonds (distance) P-C4' energy: -22.587 flat angles C4'-P-C4' energy: -20.179 flat angles P-C4'-P energy: -10.083 tors. eta vs tors. theta energy: -19.685 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -391.283443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.283443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.455740 (E_RNA) where: Base-Base interactions energy: -268.517 where: short stacking energy: -111.469 Base-Backbone interact. energy: -1.491 local terms energy: -121.447481 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -26.809 flat angles P-C4'-P energy: -16.401 tors. eta vs tors. theta energy: -22.960 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -391.454176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.454176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.885698 (E_RNA) where: Base-Base interactions energy: -256.021 where: short stacking energy: -115.146 Base-Backbone interact. energy: -0.544 local terms energy: -135.319927 where: bonds (distance) C4'-P energy: -27.628 bonds (distance) P-C4' energy: -31.504 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -26.887 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -378.869171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.869171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.988653 (E_RNA) where: Base-Base interactions energy: -266.616 where: short stacking energy: -107.910 Base-Backbone interact. energy: -0.456 local terms energy: -111.917483 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -23.912 flat angles P-C4'-P energy: -19.302 tors. eta vs tors. theta energy: -19.470 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -365.704029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.704029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.933767 (E_RNA) where: Base-Base interactions energy: -245.301 where: short stacking energy: -105.548 Base-Backbone interact. energy: 0.158 local terms energy: -120.791326 where: bonds (distance) C4'-P energy: -26.505 bonds (distance) P-C4' energy: -29.101 flat angles C4'-P-C4' energy: -24.484 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -21.573 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -349.071525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.071525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.106541 (E_RNA) where: Base-Base interactions energy: -235.004 where: short stacking energy: -101.701 Base-Backbone interact. energy: -0.232 local terms energy: -113.871444 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -19.005 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: -24.779 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -333.040726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.040726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.240011 (E_RNA) where: Base-Base interactions energy: -226.682 where: short stacking energy: -94.515 Base-Backbone interact. energy: -0.614 local terms energy: -106.037615 where: bonds (distance) C4'-P energy: -20.833 bonds (distance) P-C4' energy: -21.720 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -15.073 tors. eta vs tors. theta energy: -21.303 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -329.974454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.974454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.021059 (E_RNA) where: Base-Base interactions energy: -229.739 where: short stacking energy: -90.182 Base-Backbone interact. energy: 0.254 local terms energy: -100.536398 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -22.577 flat angles C4'-P-C4' energy: -23.003 flat angles P-C4'-P energy: -14.008 tors. eta vs tors. theta energy: -17.308 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -309.664589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.664589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.980197 (E_RNA) where: Base-Base interactions energy: -205.421 where: short stacking energy: -90.708 Base-Backbone interact. energy: -0.220 local terms energy: -104.338323 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -28.250 flat angles C4'-P-C4' energy: -19.134 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -17.129 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -338.852694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.852694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.975608 (E_RNA) where: Base-Base interactions energy: -234.376 where: short stacking energy: -102.195 Base-Backbone interact. energy: -1.108 local terms energy: -103.491534 where: bonds (distance) C4'-P energy: -16.138 bonds (distance) P-C4' energy: -22.907 flat angles C4'-P-C4' energy: -25.871 flat angles P-C4'-P energy: -15.315 tors. eta vs tors. theta energy: -23.262 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -243.015780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.015780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.279720 (E_RNA) where: Base-Base interactions energy: -178.221 where: short stacking energy: -78.825 Base-Backbone interact. energy: -0.360 local terms energy: -73.699093 where: bonds (distance) C4'-P energy: -11.245 bonds (distance) P-C4' energy: -13.799 flat angles C4'-P-C4' energy: -27.640 flat angles P-C4'-P energy: -16.561 tors. eta vs tors. theta energy: -4.454 Dist. restrs. and SS energy: 9.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -382.494974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.494974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.494974 (E_RNA) where: Base-Base interactions energy: -264.598 where: short stacking energy: -109.624 Base-Backbone interact. energy: -1.062 local terms energy: -116.834552 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -21.385 flat angles C4'-P-C4' energy: -24.786 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -22.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -373.769342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.769342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.858827 (E_RNA) where: Base-Base interactions energy: -255.178 where: short stacking energy: -107.151 Base-Backbone interact. energy: -1.166 local terms energy: -117.514643 where: bonds (distance) C4'-P energy: -22.486 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -17.000 tors. eta vs tors. theta energy: -22.141 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -368.679752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.679752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.975624 (E_RNA) where: Base-Base interactions energy: -259.185 where: short stacking energy: -123.279 Base-Backbone interact. energy: -0.255 local terms energy: -109.535863 where: bonds (distance) C4'-P energy: -21.462 bonds (distance) P-C4' energy: -22.675 flat angles C4'-P-C4' energy: -26.995 flat angles P-C4'-P energy: -12.113 tors. eta vs tors. theta energy: -26.291 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -353.762161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.762161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.816726 (E_RNA) where: Base-Base interactions energy: -244.219 where: short stacking energy: -104.993 Base-Backbone interact. energy: -0.510 local terms energy: -109.087780 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -23.798 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -21.190 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -342.366758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.366758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.553966 (E_RNA) where: Base-Base interactions energy: -228.451 where: short stacking energy: -101.433 Base-Backbone interact. energy: -0.857 local terms energy: -113.245115 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -28.793 flat angles C4'-P-C4' energy: -23.968 flat angles P-C4'-P energy: -11.984 tors. eta vs tors. theta energy: -24.688 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -336.858120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.858120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.421258 (E_RNA) where: Base-Base interactions energy: -227.679 where: short stacking energy: -92.790 Base-Backbone interact. energy: -0.942 local terms energy: -108.800198 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -19.887 flat angles C4'-P-C4' energy: -26.298 flat angles P-C4'-P energy: -16.398 tors. eta vs tors. theta energy: -23.010 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -334.318210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.318210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.581471 (E_RNA) where: Base-Base interactions energy: -215.635 where: short stacking energy: -83.547 Base-Backbone interact. energy: -0.226 local terms energy: -119.957569 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -25.269 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -23.074 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.237 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -326.909649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.909649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.486972 (E_RNA) where: Base-Base interactions energy: -231.195 where: short stacking energy: -96.968 Base-Backbone interact. energy: -0.583 local terms energy: -96.465298 where: bonds (distance) C4'-P energy: -16.386 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -21.013 flat angles P-C4'-P energy: -14.120 tors. eta vs tors. theta energy: -22.779 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.757 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -299.149917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.149917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.500850 (E_RNA) where: Base-Base interactions energy: -204.091 where: short stacking energy: -80.288 Base-Backbone interact. energy: -1.400 local terms energy: -94.009232 where: bonds (distance) C4'-P energy: -18.766 bonds (distance) P-C4' energy: -22.048 flat angles C4'-P-C4' energy: -23.281 flat angles P-C4'-P energy: -16.498 tors. eta vs tors. theta energy: -13.416 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -255.571094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.571094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.623876 (E_RNA) where: Base-Base interactions energy: -182.726 where: short stacking energy: -68.104 Base-Backbone interact. energy: -0.380 local terms energy: -82.233468 where: bonds (distance) C4'-P energy: -16.102 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -20.985 flat angles P-C4'-P energy: -9.107 tors. eta vs tors. theta energy: -10.901 Dist. restrs. and SS energy: 9.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.716 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -375.204949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.204949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.389891 (E_RNA) where: Base-Base interactions energy: -263.111 where: short stacking energy: -102.305 Base-Backbone interact. energy: -1.734 local terms energy: -110.544686 where: bonds (distance) C4'-P energy: -21.728 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -24.567 flat angles P-C4'-P energy: -15.783 tors. eta vs tors. theta energy: -21.810 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -362.726037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.726037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.735056 (E_RNA) where: Base-Base interactions energy: -251.706 where: short stacking energy: -97.536 Base-Backbone interact. energy: -0.601 local terms energy: -110.427888 where: bonds (distance) C4'-P energy: -28.807 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -18.857 flat angles P-C4'-P energy: -14.268 tors. eta vs tors. theta energy: -21.190 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -357.532020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.532020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.623080 (E_RNA) where: Base-Base interactions energy: -249.753 where: short stacking energy: -107.404 Base-Backbone interact. energy: -1.518 local terms energy: -106.351991 where: bonds (distance) C4'-P energy: -24.481 bonds (distance) P-C4' energy: -23.423 flat angles C4'-P-C4' energy: -24.197 flat angles P-C4'-P energy: -12.059 tors. eta vs tors. theta energy: -22.192 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -355.134187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.134187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.236611 (E_RNA) where: Base-Base interactions energy: -238.325 where: short stacking energy: -102.638 Base-Backbone interact. energy: -0.251 local terms energy: -116.659891 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -23.335 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: -23.765 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -344.708109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.708109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.754087 (E_RNA) where: Base-Base interactions energy: -236.122 where: short stacking energy: -95.390 Base-Backbone interact. energy: -0.754 local terms energy: -107.878200 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -21.865 flat angles C4'-P-C4' energy: -24.411 flat angles P-C4'-P energy: -13.545 tors. eta vs tors. theta energy: -26.697 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -333.024668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.024668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.062410 (E_RNA) where: Base-Base interactions energy: -224.588 where: short stacking energy: -79.913 Base-Backbone interact. energy: -0.912 local terms energy: -107.562853 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -20.179 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -17.243 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -324.414758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.414758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.511259 (E_RNA) where: Base-Base interactions energy: -225.152 where: short stacking energy: -91.726 Base-Backbone interact. energy: -0.435 local terms energy: -98.924039 where: bonds (distance) C4'-P energy: -19.615 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -26.610 flat angles P-C4'-P energy: -7.068 tors. eta vs tors. theta energy: -19.686 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -322.045125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.045125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.234010 (E_RNA) where: Base-Base interactions energy: -218.808 where: short stacking energy: -81.871 Base-Backbone interact. energy: -0.305 local terms energy: -103.120624 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -25.381 flat angles P-C4'-P energy: -10.637 tors. eta vs tors. theta energy: -18.569 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -285.970828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.970828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.174043 (E_RNA) where: Base-Base interactions energy: -207.856 where: short stacking energy: -90.351 Base-Backbone interact. energy: -0.566 local terms energy: -77.751813 where: bonds (distance) C4'-P energy: -21.240 bonds (distance) P-C4' energy: -25.276 flat angles C4'-P-C4' energy: -8.259 flat angles P-C4'-P energy: -9.704 tors. eta vs tors. theta energy: -13.273 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -288.772610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.772610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.310414 (E_RNA) where: Base-Base interactions energy: -197.213 where: short stacking energy: -89.913 Base-Backbone interact. energy: 4.619 local terms energy: -106.716518 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -29.714 flat angles C4'-P-C4' energy: -23.287 flat angles P-C4'-P energy: -10.632 tors. eta vs tors. theta energy: -19.005 Dist. restrs. and SS energy: 10.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -389.821882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.821882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.890376 (E_RNA) where: Base-Base interactions energy: -273.137 where: short stacking energy: -106.349 Base-Backbone interact. energy: -0.728 local terms energy: -116.025685 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -21.041 flat angles C4'-P-C4' energy: -25.828 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -24.011 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -365.956108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.956108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.141335 (E_RNA) where: Base-Base interactions energy: -244.544 where: short stacking energy: -103.306 Base-Backbone interact. energy: -0.940 local terms energy: -120.789713 where: bonds (distance) C4'-P energy: -24.888 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -24.869 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -20.623 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -362.673262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.673262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.723302 (E_RNA) where: Base-Base interactions energy: -256.673 where: short stacking energy: -108.459 Base-Backbone interact. energy: 0.497 local terms energy: -106.547298 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -23.316 flat angles C4'-P-C4' energy: -24.766 flat angles P-C4'-P energy: -13.401 tors. eta vs tors. theta energy: -20.356 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -351.948931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.948931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.211597 (E_RNA) where: Base-Base interactions energy: -238.926 where: short stacking energy: -101.558 Base-Backbone interact. energy: -0.467 local terms energy: -112.818805 where: bonds (distance) C4'-P energy: -18.462 bonds (distance) P-C4' energy: -24.304 flat angles C4'-P-C4' energy: -27.994 flat angles P-C4'-P energy: -17.306 tors. eta vs tors. theta energy: -24.753 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -351.439462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.439462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.635570 (E_RNA) where: Base-Base interactions energy: -237.050 where: short stacking energy: -107.627 Base-Backbone interact. energy: -0.103 local terms energy: -114.483328 where: bonds (distance) C4'-P energy: -17.018 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -26.422 flat angles P-C4'-P energy: -13.714 tors. eta vs tors. theta energy: -31.599 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -349.767689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.767689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.054048 (E_RNA) where: Base-Base interactions energy: -239.130 where: short stacking energy: -104.397 Base-Backbone interact. energy: -0.154 local terms energy: -110.769463 where: bonds (distance) C4'-P energy: -20.751 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -20.725 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -25.485 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -340.923477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.923477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.112322 (E_RNA) where: Base-Base interactions energy: -244.704 where: short stacking energy: -94.530 Base-Backbone interact. energy: -0.764 local terms energy: -95.643636 where: bonds (distance) C4'-P energy: -19.483 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -16.109 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -19.730 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -312.228325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.228325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.555457 (E_RNA) where: Base-Base interactions energy: -211.857 where: short stacking energy: -85.235 Base-Backbone interact. energy: -0.258 local terms energy: -100.752751 where: bonds (distance) C4'-P energy: -18.691 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -18.545 flat angles P-C4'-P energy: -14.944 tors. eta vs tors. theta energy: -20.409 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -286.754001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.754001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.102476 (E_RNA) where: Base-Base interactions energy: -191.364 where: short stacking energy: -75.141 Base-Backbone interact. energy: -0.319 local terms energy: -95.419451 where: bonds (distance) C4'-P energy: -19.188 bonds (distance) P-C4' energy: -24.667 flat angles C4'-P-C4' energy: -16.640 flat angles P-C4'-P energy: -13.518 tors. eta vs tors. theta energy: -21.406 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -272.072305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.072305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.416080 (E_RNA) where: Base-Base interactions energy: -191.730 where: short stacking energy: -75.135 Base-Backbone interact. energy: -0.777 local terms energy: -86.909422 where: bonds (distance) C4'-P energy: -21.230 bonds (distance) P-C4' energy: -19.062 flat angles C4'-P-C4' energy: -21.605 flat angles P-C4'-P energy: -9.942 tors. eta vs tors. theta energy: -15.071 Dist. restrs. and SS energy: 7.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -374.992130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.992130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.017140 (E_RNA) where: Base-Base interactions energy: -257.366 where: short stacking energy: -95.663 Base-Backbone interact. energy: 0.436 local terms energy: -118.086860 where: bonds (distance) C4'-P energy: -26.307 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -20.721 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -22.994 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -375.104741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.104741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.249483 (E_RNA) where: Base-Base interactions energy: -255.585 where: short stacking energy: -114.621 Base-Backbone interact. energy: -0.381 local terms energy: -120.478700 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -23.951 flat angles C4'-P-C4' energy: -28.263 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -21.802 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.195 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -366.362950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.362950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.509759 (E_RNA) where: Base-Base interactions energy: -253.688 where: short stacking energy: -94.406 Base-Backbone interact. energy: -2.013 local terms energy: -110.808639 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -25.032 flat angles P-C4'-P energy: -9.094 tors. eta vs tors. theta energy: -25.833 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -363.399183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.399183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.542652 (E_RNA) where: Base-Base interactions energy: -246.004 where: short stacking energy: -111.196 Base-Backbone interact. energy: 0.392 local terms energy: -117.930173 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -18.579 flat angles C4'-P-C4' energy: -25.215 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -25.668 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -353.573621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.573621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.701022 (E_RNA) where: Base-Base interactions energy: -237.070 where: short stacking energy: -97.057 Base-Backbone interact. energy: -0.255 local terms energy: -116.721357 where: bonds (distance) C4'-P energy: -25.561 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -27.802 flat angles P-C4'-P energy: -14.538 tors. eta vs tors. theta energy: -22.573 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -355.957075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.957075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.220584 (E_RNA) where: Base-Base interactions energy: -238.181 where: short stacking energy: -106.309 Base-Backbone interact. energy: -0.749 local terms energy: -117.290519 where: bonds (distance) C4'-P energy: -18.014 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -27.013 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -25.176 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -320.453016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.453016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.777921 (E_RNA) where: Base-Base interactions energy: -239.722 where: short stacking energy: -99.453 Base-Backbone interact. energy: -0.743 local terms energy: -80.312078 where: bonds (distance) C4'-P energy: -19.263 bonds (distance) P-C4' energy: -20.129 flat angles C4'-P-C4' energy: -15.800 flat angles P-C4'-P energy: -6.095 tors. eta vs tors. theta energy: -19.024 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -311.312067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.312067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.529393 (E_RNA) where: Base-Base interactions energy: -225.305 where: short stacking energy: -87.818 Base-Backbone interact. energy: 0.776 local terms energy: -87.842840 where: bonds (distance) C4'-P energy: -18.279 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -19.300 flat angles P-C4'-P energy: -4.838 tors. eta vs tors. theta energy: -22.010 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.843 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -282.226630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.226630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.927775 (E_RNA) where: Base-Base interactions energy: -200.903 where: short stacking energy: -84.563 Base-Backbone interact. energy: -0.602 local terms energy: -89.028942 where: bonds (distance) C4'-P energy: -16.164 bonds (distance) P-C4' energy: -18.261 flat angles C4'-P-C4' energy: -24.747 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: -13.445 Dist. restrs. and SS energy: 7.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.607 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -286.859916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.859916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.208392 (E_RNA) where: Base-Base interactions energy: -194.404 where: short stacking energy: -77.925 Base-Backbone interact. energy: -0.319 local terms energy: -92.485228 where: bonds (distance) C4'-P energy: -17.250 bonds (distance) P-C4' energy: -24.667 flat angles C4'-P-C4' energy: -16.396 flat angles P-C4'-P energy: -13.511 tors. eta vs tors. theta energy: -20.661 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -389.313544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.313544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.367907 (E_RNA) where: Base-Base interactions energy: -278.161 where: short stacking energy: -103.599 Base-Backbone interact. energy: 1.138 local terms energy: -112.345370 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -24.476 flat angles P-C4'-P energy: -16.961 tors. eta vs tors. theta energy: -20.366 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -374.630870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.630870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.813491 (E_RNA) where: Base-Base interactions energy: -253.433 where: short stacking energy: -111.390 Base-Backbone interact. energy: -0.384 local terms energy: -120.996000 where: bonds (distance) C4'-P energy: -19.740 bonds (distance) P-C4' energy: -31.722 flat angles C4'-P-C4' energy: -25.053 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -23.829 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -370.523001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.523001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.688185 (E_RNA) where: Base-Base interactions energy: -260.232 where: short stacking energy: -100.964 Base-Backbone interact. energy: 0.326 local terms energy: -110.782347 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -24.476 flat angles C4'-P-C4' energy: -24.444 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: -23.849 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -347.715253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.715253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.788544 (E_RNA) where: Base-Base interactions energy: -241.748 where: short stacking energy: -107.957 Base-Backbone interact. energy: -0.258 local terms energy: -105.782582 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -16.289 flat angles P-C4'-P energy: -16.404 tors. eta vs tors. theta energy: -22.625 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -349.660543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.660543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.743328 (E_RNA) where: Base-Base interactions energy: -229.648 where: short stacking energy: -90.391 Base-Backbone interact. energy: -0.931 local terms energy: -119.164864 where: bonds (distance) C4'-P energy: -27.523 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -18.312 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -337.686712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.686712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.768522 (E_RNA) where: Base-Base interactions energy: -236.463 where: short stacking energy: -102.396 Base-Backbone interact. energy: -0.342 local terms energy: -100.963412 where: bonds (distance) C4'-P energy: -17.629 bonds (distance) P-C4' energy: -18.856 flat angles C4'-P-C4' energy: -23.527 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -22.825 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -316.586103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.586103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.875304 (E_RNA) where: Base-Base interactions energy: -218.382 where: short stacking energy: -97.215 Base-Backbone interact. energy: -0.718 local terms energy: -97.775449 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -31.281 flat angles C4'-P-C4' energy: -18.789 flat angles P-C4'-P energy: -5.754 tors. eta vs tors. theta energy: -20.643 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -322.307953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.307953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.635155 (E_RNA) where: Base-Base interactions energy: -224.453 where: short stacking energy: -94.955 Base-Backbone interact. energy: 2.680 local terms energy: -100.861645 where: bonds (distance) C4'-P energy: -20.179 bonds (distance) P-C4' energy: -23.591 flat angles C4'-P-C4' energy: -22.641 flat angles P-C4'-P energy: -16.278 tors. eta vs tors. theta energy: -18.172 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -296.571555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.571555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.704487 (E_RNA) where: Base-Base interactions energy: -194.422 where: short stacking energy: -82.850 Base-Backbone interact. energy: -1.452 local terms energy: -106.830683 where: bonds (distance) C4'-P energy: -19.851 bonds (distance) P-C4' energy: -25.464 flat angles C4'-P-C4' energy: -25.376 flat angles P-C4'-P energy: -11.017 tors. eta vs tors. theta energy: -25.123 Dist. restrs. and SS energy: 6.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -271.314722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.314722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.583052 (E_RNA) where: Base-Base interactions energy: -173.879 where: short stacking energy: -70.395 Base-Backbone interact. energy: -0.394 local terms energy: -102.310333 where: bonds (distance) C4'-P energy: -28.016 bonds (distance) P-C4' energy: -20.028 flat angles C4'-P-C4' energy: -21.288 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -13.968 Dist. restrs. and SS energy: 5.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -388.608894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.608894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.733899 (E_RNA) where: Base-Base interactions energy: -268.498 where: short stacking energy: -106.263 Base-Backbone interact. energy: -0.251 local terms energy: -119.985211 where: bonds (distance) C4'-P energy: -29.385 bonds (distance) P-C4' energy: -21.972 flat angles C4'-P-C4' energy: -25.364 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -22.580 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -364.491750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.491750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.572748 (E_RNA) where: Base-Base interactions energy: -249.433 where: short stacking energy: -109.983 Base-Backbone interact. energy: 1.131 local terms energy: -116.588530 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -23.520 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -14.760 tors. eta vs tors. theta energy: -22.048 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -378.871475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.871475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.994077 (E_RNA) where: Base-Base interactions energy: -255.693 where: short stacking energy: -113.433 Base-Backbone interact. energy: -0.739 local terms energy: -122.561647 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -27.970 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -27.504 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -370.254841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.254841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.538547 (E_RNA) where: Base-Base interactions energy: -259.481 where: short stacking energy: -108.699 Base-Backbone interact. energy: -1.108 local terms energy: -109.949913 where: bonds (distance) C4'-P energy: -22.639 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -27.691 flat angles P-C4'-P energy: -12.968 tors. eta vs tors. theta energy: -21.995 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -345.708085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.708085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.087966 (E_RNA) where: Base-Base interactions energy: -233.425 where: short stacking energy: -104.404 Base-Backbone interact. energy: 0.087 local terms energy: -112.750695 where: bonds (distance) C4'-P energy: -21.579 bonds (distance) P-C4' energy: -23.910 flat angles C4'-P-C4' energy: -25.287 flat angles P-C4'-P energy: -11.494 tors. eta vs tors. theta energy: -30.480 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -354.713112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.713112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.758424 (E_RNA) where: Base-Base interactions energy: -249.158 where: short stacking energy: -112.856 Base-Backbone interact. energy: 1.068 local terms energy: -106.668304 where: bonds (distance) C4'-P energy: -12.081 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -22.399 flat angles P-C4'-P energy: -21.188 tors. eta vs tors. theta energy: -25.182 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -318.820479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.820479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.252383 (E_RNA) where: Base-Base interactions energy: -220.338 where: short stacking energy: -84.515 Base-Backbone interact. energy: -0.492 local terms energy: -98.421614 where: bonds (distance) C4'-P energy: -20.142 bonds (distance) P-C4' energy: -25.311 flat angles C4'-P-C4' energy: -22.264 flat angles P-C4'-P energy: -10.512 tors. eta vs tors. theta energy: -20.193 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -323.130627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.130627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.388874 (E_RNA) where: Base-Base interactions energy: -220.014 where: short stacking energy: -81.104 Base-Backbone interact. energy: -0.807 local terms energy: -102.567859 where: bonds (distance) C4'-P energy: -19.775 bonds (distance) P-C4' energy: -21.555 flat angles C4'-P-C4' energy: -23.963 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: -21.045 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -268.873122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.873122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.318885 (E_RNA) where: Base-Base interactions energy: -180.192 where: short stacking energy: -74.822 Base-Backbone interact. energy: -0.950 local terms energy: -92.177280 where: bonds (distance) C4'-P energy: -18.286 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -17.675 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -12.415 Dist. restrs. and SS energy: 4.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -291.945011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.945011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.150291 (E_RNA) where: Base-Base interactions energy: -205.298 where: short stacking energy: -92.409 Base-Backbone interact. energy: -0.983 local terms energy: -92.869234 where: bonds (distance) C4'-P energy: -20.176 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -17.375 flat angles P-C4'-P energy: -7.430 tors. eta vs tors. theta energy: -23.356 Dist. restrs. and SS energy: 7.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -401.781514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.781514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.852524 (E_RNA) where: Base-Base interactions energy: -279.226 where: short stacking energy: -120.518 Base-Backbone interact. energy: -0.832 local terms energy: -121.794653 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -25.471 flat angles P-C4'-P energy: -17.864 tors. eta vs tors. theta energy: -26.239 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -372.337332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.337332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.664356 (E_RNA) where: Base-Base interactions energy: -244.253 where: short stacking energy: -110.170 Base-Backbone interact. energy: -1.498 local terms energy: -126.912481 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -25.916 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -26.721 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -361.128591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.128591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.453369 (E_RNA) where: Base-Base interactions energy: -247.642 where: short stacking energy: -111.662 Base-Backbone interact. energy: 2.853 local terms energy: -116.663852 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -24.215 flat angles C4'-P-C4' energy: -27.214 flat angles P-C4'-P energy: -15.089 tors. eta vs tors. theta energy: -24.040 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -362.937116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.937116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.961571 (E_RNA) where: Base-Base interactions energy: -248.461 where: short stacking energy: -96.609 Base-Backbone interact. energy: -1.172 local terms energy: -113.328140 where: bonds (distance) C4'-P energy: -23.376 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -14.536 tors. eta vs tors. theta energy: -19.867 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -341.405432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.405432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.530168 (E_RNA) where: Base-Base interactions energy: -231.166 where: short stacking energy: -96.723 Base-Backbone interact. energy: -1.444 local terms energy: -108.920332 where: bonds (distance) C4'-P energy: -21.078 bonds (distance) P-C4' energy: -19.904 flat angles C4'-P-C4' energy: -28.086 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -21.083 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -317.827161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.827161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.258484 (E_RNA) where: Base-Base interactions energy: -216.998 where: short stacking energy: -92.254 Base-Backbone interact. energy: -0.549 local terms energy: -100.711395 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -17.894 flat angles C4'-P-C4' energy: -25.010 flat angles P-C4'-P energy: -16.094 tors. eta vs tors. theta energy: -19.966 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -340.043061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.043061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.494777 (E_RNA) where: Base-Base interactions energy: -230.794 where: short stacking energy: -103.038 Base-Backbone interact. energy: -0.973 local terms energy: -108.726887 where: bonds (distance) C4'-P energy: -19.533 bonds (distance) P-C4' energy: -26.531 flat angles C4'-P-C4' energy: -27.673 flat angles P-C4'-P energy: -14.760 tors. eta vs tors. theta energy: -20.230 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -313.834619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.834619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.131849 (E_RNA) where: Base-Base interactions energy: -224.471 where: short stacking energy: -89.993 Base-Backbone interact. energy: -0.249 local terms energy: -89.411876 where: bonds (distance) C4'-P energy: -20.613 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -15.509 flat angles P-C4'-P energy: -11.162 tors. eta vs tors. theta energy: -18.490 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -299.593364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.593364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.945654 (E_RNA) where: Base-Base interactions energy: -206.206 where: short stacking energy: -85.325 Base-Backbone interact. energy: -0.362 local terms energy: -93.377420 where: bonds (distance) C4'-P energy: -10.940 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -9.712 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -263.724419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.724419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.246707 (E_RNA) where: Base-Base interactions energy: -182.616 where: short stacking energy: -75.562 Base-Backbone interact. energy: -0.354 local terms energy: -87.277034 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -17.770 flat angles P-C4'-P energy: -6.754 tors. eta vs tors. theta energy: -13.905 Dist. restrs. and SS energy: 6.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -394.804307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.804307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.923359 (E_RNA) where: Base-Base interactions energy: -269.003 where: short stacking energy: -109.082 Base-Backbone interact. energy: -0.978 local terms energy: -124.942252 where: bonds (distance) C4'-P energy: -26.013 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -26.179 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -24.853 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -382.769670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.769670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.845161 (E_RNA) where: Base-Base interactions energy: -253.437 where: short stacking energy: -109.616 Base-Backbone interact. energy: -0.538 local terms energy: -128.869890 where: bonds (distance) C4'-P energy: -24.791 bonds (distance) P-C4' energy: -31.413 flat angles C4'-P-C4' energy: -21.971 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -30.223 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -371.668148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.668148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.759198 (E_RNA) where: Base-Base interactions energy: -266.556 where: short stacking energy: -116.614 Base-Backbone interact. energy: 3.052 local terms energy: -108.254831 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -20.816 flat angles C4'-P-C4' energy: -23.890 flat angles P-C4'-P energy: -13.842 tors. eta vs tors. theta energy: -21.724 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -358.436532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.436532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.739502 (E_RNA) where: Base-Base interactions energy: -239.273 where: short stacking energy: -110.917 Base-Backbone interact. energy: -0.845 local terms energy: -118.622203 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -27.138 flat angles P-C4'-P energy: -17.899 tors. eta vs tors. theta energy: -22.691 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -332.077266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.077266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.238497 (E_RNA) where: Base-Base interactions energy: -227.260 where: short stacking energy: -92.733 Base-Backbone interact. energy: -0.715 local terms energy: -104.263483 where: bonds (distance) C4'-P energy: -18.249 bonds (distance) P-C4' energy: -19.819 flat angles C4'-P-C4' energy: -27.060 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -19.451 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -337.248509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.248509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.594771 (E_RNA) where: Base-Base interactions energy: -231.671 where: short stacking energy: -88.577 Base-Backbone interact. energy: -0.383 local terms energy: -105.540152 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -21.313 flat angles C4'-P-C4' energy: -24.095 flat angles P-C4'-P energy: -13.542 tors. eta vs tors. theta energy: -23.626 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -327.930955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.930955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.195943 (E_RNA) where: Base-Base interactions energy: -235.412 where: short stacking energy: -98.860 Base-Backbone interact. energy: -1.861 local terms energy: -90.923256 where: bonds (distance) C4'-P energy: -16.110 bonds (distance) P-C4' energy: -18.520 flat angles C4'-P-C4' energy: -19.493 flat angles P-C4'-P energy: -11.475 tors. eta vs tors. theta energy: -25.326 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -300.576546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.576546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.709383 (E_RNA) where: Base-Base interactions energy: -201.188 where: short stacking energy: -77.370 Base-Backbone interact. energy: -0.450 local terms energy: -99.070756 where: bonds (distance) C4'-P energy: -27.119 bonds (distance) P-C4' energy: -19.690 flat angles C4'-P-C4' energy: -18.824 flat angles P-C4'-P energy: -13.892 tors. eta vs tors. theta energy: -19.547 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -298.242059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.242059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.553245 (E_RNA) where: Base-Base interactions energy: -215.724 where: short stacking energy: -82.149 Base-Backbone interact. energy: -1.022 local terms energy: -81.807231 where: bonds (distance) C4'-P energy: -14.490 bonds (distance) P-C4' energy: -21.654 flat angles C4'-P-C4' energy: -24.110 flat angles P-C4'-P energy: -9.078 tors. eta vs tors. theta energy: -12.475 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -275.506651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.506651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.158165 (E_RNA) where: Base-Base interactions energy: -190.165 where: short stacking energy: -83.283 Base-Backbone interact. energy: 0.092 local terms energy: -91.084268 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -17.078 flat angles C4'-P-C4' energy: -17.534 flat angles P-C4'-P energy: -11.906 tors. eta vs tors. theta energy: -17.325 Dist. restrs. and SS energy: 5.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -396.159738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.159738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.241197 (E_RNA) where: Base-Base interactions energy: -270.672 where: short stacking energy: -119.151 Base-Backbone interact. energy: -0.426 local terms energy: -125.143370 where: bonds (distance) C4'-P energy: -28.438 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -25.680 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -391.114720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.114720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.114720 (E_RNA) where: Base-Base interactions energy: -258.830 where: short stacking energy: -109.481 Base-Backbone interact. energy: -0.723 local terms energy: -131.562414 where: bonds (distance) C4'-P energy: -26.659 bonds (distance) P-C4' energy: -31.441 flat angles C4'-P-C4' energy: -23.787 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -27.099 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -365.909638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.909638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.184321 (E_RNA) where: Base-Base interactions energy: -257.641 where: short stacking energy: -105.322 Base-Backbone interact. energy: -0.584 local terms energy: -107.959478 where: bonds (distance) C4'-P energy: -16.822 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -16.918 tors. eta vs tors. theta energy: -24.137 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -353.096711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.096711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.173856 (E_RNA) where: Base-Base interactions energy: -241.092 where: short stacking energy: -99.532 Base-Backbone interact. energy: -0.202 local terms energy: -111.879876 where: bonds (distance) C4'-P energy: -22.921 bonds (distance) P-C4' energy: -24.555 flat angles C4'-P-C4' energy: -24.738 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -21.472 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -348.231381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.231381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.300602 (E_RNA) where: Base-Base interactions energy: -233.244 where: short stacking energy: -93.223 Base-Backbone interact. energy: -0.005 local terms energy: -115.493975 where: bonds (distance) C4'-P energy: -24.912 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -25.634 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: -17.446 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -324.354115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.354115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.556395 (E_RNA) where: Base-Base interactions energy: -229.930 where: short stacking energy: -92.115 Base-Backbone interact. energy: -0.263 local terms energy: -94.363644 where: bonds (distance) C4'-P energy: -17.261 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -18.802 flat angles P-C4'-P energy: -15.535 tors. eta vs tors. theta energy: -15.996 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -333.120022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.120022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.212771 (E_RNA) where: Base-Base interactions energy: -230.563 where: short stacking energy: -95.427 Base-Backbone interact. energy: -0.832 local terms energy: -101.818390 where: bonds (distance) C4'-P energy: -14.671 bonds (distance) P-C4' energy: -25.234 flat angles C4'-P-C4' energy: -23.908 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -17.918 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -304.875665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.875665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.038626 (E_RNA) where: Base-Base interactions energy: -215.597 where: short stacking energy: -84.666 Base-Backbone interact. energy: -1.113 local terms energy: -88.328611 where: bonds (distance) C4'-P energy: -12.981 bonds (distance) P-C4' energy: -28.703 flat angles C4'-P-C4' energy: -20.929 flat angles P-C4'-P energy: -12.407 tors. eta vs tors. theta energy: -13.309 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -314.515897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.515897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.745226 (E_RNA) where: Base-Base interactions energy: -219.744 where: short stacking energy: -84.920 Base-Backbone interact. energy: -0.801 local terms energy: -94.199860 where: bonds (distance) C4'-P energy: -17.029 bonds (distance) P-C4' energy: -24.432 flat angles C4'-P-C4' energy: -24.962 flat angles P-C4'-P energy: -14.302 tors. eta vs tors. theta energy: -13.475 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -269.734706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.734706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.362484 (E_RNA) where: Base-Base interactions energy: -186.010 where: short stacking energy: -84.006 Base-Backbone interact. energy: -0.637 local terms energy: -91.715281 where: bonds (distance) C4'-P energy: -20.949 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -22.326 flat angles P-C4'-P energy: -7.684 tors. eta vs tors. theta energy: -17.308 Dist. restrs. and SS energy: 8.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -389.022008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.022008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.108585 (E_RNA) where: Base-Base interactions energy: -267.490 where: short stacking energy: -118.750 Base-Backbone interact. energy: -0.664 local terms energy: -120.954660 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -27.361 flat angles P-C4'-P energy: -18.095 tors. eta vs tors. theta energy: -29.756 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -389.829401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.829401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.829401 (E_RNA) where: Base-Base interactions energy: -268.637 where: short stacking energy: -106.128 Base-Backbone interact. energy: -0.372 local terms energy: -120.820320 where: bonds (distance) C4'-P energy: -19.797 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -22.815 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -363.976366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.976366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.078207 (E_RNA) where: Base-Base interactions energy: -249.606 where: short stacking energy: -104.742 Base-Backbone interact. energy: -0.847 local terms energy: -113.625063 where: bonds (distance) C4'-P energy: -19.997 bonds (distance) P-C4' energy: -25.777 flat angles C4'-P-C4' energy: -22.926 flat angles P-C4'-P energy: -17.407 tors. eta vs tors. theta energy: -27.519 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -364.312920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.312920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.444992 (E_RNA) where: Base-Base interactions energy: -257.945 where: short stacking energy: -110.175 Base-Backbone interact. energy: -1.880 local terms energy: -104.620454 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -24.573 flat angles C4'-P-C4' energy: -23.926 flat angles P-C4'-P energy: -14.332 tors. eta vs tors. theta energy: -21.972 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -354.539850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.539850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.563467 (E_RNA) where: Base-Base interactions energy: -232.112 where: short stacking energy: -96.199 Base-Backbone interact. energy: -1.373 local terms energy: -121.078478 where: bonds (distance) C4'-P energy: -29.279 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -26.117 flat angles P-C4'-P energy: -14.798 tors. eta vs tors. theta energy: -24.966 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -330.106117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.106117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.656196 (E_RNA) where: Base-Base interactions energy: -219.761 where: short stacking energy: -94.479 Base-Backbone interact. energy: -0.158 local terms energy: -110.884530 where: bonds (distance) C4'-P energy: -18.856 bonds (distance) P-C4' energy: -25.016 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -16.105 tors. eta vs tors. theta energy: -22.565 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -313.100688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.100688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.420066 (E_RNA) where: Base-Base interactions energy: -211.225 where: short stacking energy: -83.441 Base-Backbone interact. energy: -0.189 local terms energy: -102.631107 where: bonds (distance) C4'-P energy: -16.711 bonds (distance) P-C4' energy: -24.466 flat angles C4'-P-C4' energy: -24.910 flat angles P-C4'-P energy: -20.810 tors. eta vs tors. theta energy: -15.734 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -317.091675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.091675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.387422 (E_RNA) where: Base-Base interactions energy: -219.761 where: short stacking energy: -89.352 Base-Backbone interact. energy: -0.329 local terms energy: -97.297813 where: bonds (distance) C4'-P energy: -26.733 bonds (distance) P-C4' energy: -21.537 flat angles C4'-P-C4' energy: -17.223 flat angles P-C4'-P energy: -12.662 tors. eta vs tors. theta energy: -19.143 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -331.938424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.938424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.492552 (E_RNA) where: Base-Base interactions energy: -224.726 where: short stacking energy: -98.006 Base-Backbone interact. energy: -1.061 local terms energy: -106.706141 where: bonds (distance) C4'-P energy: -23.706 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -24.488 flat angles P-C4'-P energy: -9.177 tors. eta vs tors. theta energy: -24.533 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -266.229261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.229261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.875935 (E_RNA) where: Base-Base interactions energy: -177.470 where: short stacking energy: -80.965 Base-Backbone interact. energy: -1.215 local terms energy: -99.190699 where: bonds (distance) C4'-P energy: -15.038 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -24.068 flat angles P-C4'-P energy: -17.255 tors. eta vs tors. theta energy: -16.812 Dist. restrs. and SS energy: 11.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -382.351389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.351389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.454922 (E_RNA) where: Base-Base interactions energy: -251.759 where: short stacking energy: -106.055 Base-Backbone interact. energy: -1.390 local terms energy: -129.306374 where: bonds (distance) C4'-P energy: -25.951 bonds (distance) P-C4' energy: -28.977 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -16.266 tors. eta vs tors. theta energy: -28.797 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -368.848562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.848562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.276018 (E_RNA) where: Base-Base interactions energy: -249.839 where: short stacking energy: -112.385 Base-Backbone interact. energy: -0.706 local terms energy: -118.731342 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -21.323 flat angles C4'-P-C4' energy: -22.474 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: -28.890 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -385.005827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.005827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.279754 (E_RNA) where: Base-Base interactions energy: -261.709 where: short stacking energy: -98.671 Base-Backbone interact. energy: -0.462 local terms energy: -123.107867 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -27.951 flat angles C4'-P-C4' energy: -30.178 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -19.965 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -370.490117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.490117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.508532 (E_RNA) where: Base-Base interactions energy: -248.485 where: short stacking energy: -106.195 Base-Backbone interact. energy: -0.362 local terms energy: -121.661949 where: bonds (distance) C4'-P energy: -19.533 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -27.336 flat angles P-C4'-P energy: -21.774 tors. eta vs tors. theta energy: -27.310 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -350.582278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.582278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.735282 (E_RNA) where: Base-Base interactions energy: -250.165 where: short stacking energy: -92.939 Base-Backbone interact. energy: -1.307 local terms energy: -99.263605 where: bonds (distance) C4'-P energy: -21.972 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -17.880 flat angles P-C4'-P energy: -15.270 tors. eta vs tors. theta energy: -16.779 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -319.108525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.108525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.349580 (E_RNA) where: Base-Base interactions energy: -208.472 where: short stacking energy: -90.301 Base-Backbone interact. energy: -0.912 local terms energy: -110.155541 where: bonds (distance) C4'-P energy: -17.070 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -25.423 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -19.601 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -300.378201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.378201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.498218 (E_RNA) where: Base-Base interactions energy: -208.712 where: short stacking energy: -74.910 Base-Backbone interact. energy: 0.136 local terms energy: -91.922589 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -23.664 flat angles C4'-P-C4' energy: -16.188 flat angles P-C4'-P energy: -14.176 tors. eta vs tors. theta energy: -14.272 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -335.370567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.370567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.817314 (E_RNA) where: Base-Base interactions energy: -222.467 where: short stacking energy: -97.596 Base-Backbone interact. energy: -1.070 local terms energy: -112.279705 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -26.366 flat angles C4'-P-C4' energy: -24.649 flat angles P-C4'-P energy: -14.616 tors. eta vs tors. theta energy: -21.578 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -313.320427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.320427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.892082 (E_RNA) where: Base-Base interactions energy: -217.403 where: short stacking energy: -83.836 Base-Backbone interact. energy: 0.180 local terms energy: -96.669061 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -23.463 flat angles P-C4'-P energy: -10.150 tors. eta vs tors. theta energy: -14.209 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -238.973466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.973466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.719198 (E_RNA) where: Base-Base interactions energy: -164.844 where: short stacking energy: -67.607 Base-Backbone interact. energy: 0.082 local terms energy: -80.957497 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -24.356 flat angles C4'-P-C4' energy: -13.125 flat angles P-C4'-P energy: -15.558 tors. eta vs tors. theta energy: -6.382 Dist. restrs. and SS energy: 6.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -391.681532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.681532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.830930 (E_RNA) where: Base-Base interactions energy: -260.824 where: short stacking energy: -123.828 Base-Backbone interact. energy: -0.120 local terms energy: -130.886248 where: bonds (distance) C4'-P energy: -24.125 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -26.966 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -30.844 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -389.006019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.006019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.235057 (E_RNA) where: Base-Base interactions energy: -257.082 where: short stacking energy: -116.125 Base-Backbone interact. energy: -0.396 local terms energy: -131.756492 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -30.556 flat angles C4'-P-C4' energy: -28.180 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -21.058 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -365.454515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.454515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.525510 (E_RNA) where: Base-Base interactions energy: -254.229 where: short stacking energy: -112.026 Base-Backbone interact. energy: -0.870 local terms energy: -110.426229 where: bonds (distance) C4'-P energy: -21.240 bonds (distance) P-C4' energy: -23.909 flat angles C4'-P-C4' energy: -25.466 flat angles P-C4'-P energy: -10.642 tors. eta vs tors. theta energy: -29.170 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -355.225299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.225299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.481061 (E_RNA) where: Base-Base interactions energy: -241.942 where: short stacking energy: -90.440 Base-Backbone interact. energy: -1.076 local terms energy: -112.462765 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -23.761 flat angles P-C4'-P energy: -15.193 tors. eta vs tors. theta energy: -23.698 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -362.366052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.366052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.461199 (E_RNA) where: Base-Base interactions energy: -253.601 where: short stacking energy: -94.750 Base-Backbone interact. energy: -1.011 local terms energy: -107.848708 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -26.420 flat angles P-C4'-P energy: -12.042 tors. eta vs tors. theta energy: -17.169 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -318.862013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.862013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.120256 (E_RNA) where: Base-Base interactions energy: -224.879 where: short stacking energy: -98.297 Base-Backbone interact. energy: -0.519 local terms energy: -93.722463 where: bonds (distance) C4'-P energy: -16.390 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -23.689 flat angles P-C4'-P energy: -5.758 tors. eta vs tors. theta energy: -21.309 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -329.600204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.600204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.749279 (E_RNA) where: Base-Base interactions energy: -232.950 where: short stacking energy: -97.431 Base-Backbone interact. energy: -0.998 local terms energy: -95.801798 where: bonds (distance) C4'-P energy: -16.898 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -25.674 flat angles P-C4'-P energy: -11.224 tors. eta vs tors. theta energy: -19.642 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -310.681979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.681979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.021600 (E_RNA) where: Base-Base interactions energy: -216.055 where: short stacking energy: -90.987 Base-Backbone interact. energy: -0.012 local terms energy: -94.955226 where: bonds (distance) C4'-P energy: -20.382 bonds (distance) P-C4' energy: -21.304 flat angles C4'-P-C4' energy: -22.778 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -13.029 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -314.554682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.554682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.685741 (E_RNA) where: Base-Base interactions energy: -223.141 where: short stacking energy: -96.998 Base-Backbone interact. energy: -0.683 local terms energy: -90.861678 where: bonds (distance) C4'-P energy: -18.530 bonds (distance) P-C4' energy: -18.530 flat angles C4'-P-C4' energy: -21.085 flat angles P-C4'-P energy: -8.881 tors. eta vs tors. theta energy: -23.835 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -262.617673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.617673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.829582 (E_RNA) where: Base-Base interactions energy: -178.769 where: short stacking energy: -86.039 Base-Backbone interact. energy: 1.536 local terms energy: -91.596359 where: bonds (distance) C4'-P energy: -22.999 bonds (distance) P-C4' energy: -24.810 flat angles C4'-P-C4' energy: -16.089 flat angles P-C4'-P energy: -8.547 tors. eta vs tors. theta energy: -19.151 Dist. restrs. and SS energy: 6.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -390.628317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.628317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.870061 (E_RNA) where: Base-Base interactions energy: -260.836 where: short stacking energy: -120.135 Base-Backbone interact. energy: -0.206 local terms energy: -129.828000 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -30.561 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -374.423401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.423401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.448674 (E_RNA) where: Base-Base interactions energy: -251.808 where: short stacking energy: -114.071 Base-Backbone interact. energy: -0.836 local terms energy: -121.804685 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -25.382 flat angles P-C4'-P energy: -14.584 tors. eta vs tors. theta energy: -30.836 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -367.363917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.363917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.376363 (E_RNA) where: Base-Base interactions energy: -261.993 where: short stacking energy: -107.511 Base-Backbone interact. energy: -0.093 local terms energy: -105.290072 where: bonds (distance) C4'-P energy: -14.179 bonds (distance) P-C4' energy: -20.578 flat angles C4'-P-C4' energy: -25.745 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -24.877 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -363.046460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.046460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.059930 (E_RNA) where: Base-Base interactions energy: -256.653 where: short stacking energy: -113.326 Base-Backbone interact. energy: 0.360 local terms energy: -106.766431 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -18.378 flat angles C4'-P-C4' energy: -28.437 flat angles P-C4'-P energy: -16.245 tors. eta vs tors. theta energy: -20.400 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -357.679440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.679440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.745126 (E_RNA) where: Base-Base interactions energy: -250.334 where: short stacking energy: -95.099 Base-Backbone interact. energy: -1.296 local terms energy: -106.115307 where: bonds (distance) C4'-P energy: -23.677 bonds (distance) P-C4' energy: -21.435 flat angles C4'-P-C4' energy: -22.518 flat angles P-C4'-P energy: -16.958 tors. eta vs tors. theta energy: -21.527 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -324.908400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.908400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.070126 (E_RNA) where: Base-Base interactions energy: -217.719 where: short stacking energy: -88.573 Base-Backbone interact. energy: -0.548 local terms energy: -106.802611 where: bonds (distance) C4'-P energy: -27.016 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -18.159 flat angles P-C4'-P energy: -14.562 tors. eta vs tors. theta energy: -24.047 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -327.846629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.846629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.877931 (E_RNA) where: Base-Base interactions energy: -230.721 where: short stacking energy: -96.742 Base-Backbone interact. energy: 0.319 local terms energy: -97.475948 where: bonds (distance) C4'-P energy: -22.763 bonds (distance) P-C4' energy: -20.885 flat angles C4'-P-C4' energy: -20.472 flat angles P-C4'-P energy: -10.690 tors. eta vs tors. theta energy: -22.667 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -317.245987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.245987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.568373 (E_RNA) where: Base-Base interactions energy: -217.465 where: short stacking energy: -84.740 Base-Backbone interact. energy: -0.421 local terms energy: -99.682430 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -18.261 flat angles C4'-P-C4' energy: -22.042 flat angles P-C4'-P energy: -20.810 tors. eta vs tors. theta energy: -16.045 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -306.578628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.578628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.988808 (E_RNA) where: Base-Base interactions energy: -203.658 where: short stacking energy: -83.258 Base-Backbone interact. energy: -0.791 local terms energy: -102.539367 where: bonds (distance) C4'-P energy: -16.236 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -18.661 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -18.726 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -261.506453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.506453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.061142 (E_RNA) where: Base-Base interactions energy: -181.820 where: short stacking energy: -76.744 Base-Backbone interact. energy: -0.126 local terms energy: -86.115101 where: bonds (distance) C4'-P energy: -14.803 bonds (distance) P-C4' energy: -22.908 flat angles C4'-P-C4' energy: -21.815 flat angles P-C4'-P energy: -13.704 tors. eta vs tors. theta energy: -12.885 Dist. restrs. and SS energy: 6.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -382.914298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.914298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.029373 (E_RNA) where: Base-Base interactions energy: -257.089 where: short stacking energy: -116.522 Base-Backbone interact. energy: -0.326 local terms energy: -125.613741 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -28.619 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -369.086418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.086418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.118286 (E_RNA) where: Base-Base interactions energy: -247.248 where: short stacking energy: -109.597 Base-Backbone interact. energy: -0.501 local terms energy: -121.369344 where: bonds (distance) C4'-P energy: -24.072 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -27.154 flat angles P-C4'-P energy: -13.893 tors. eta vs tors. theta energy: -30.410 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -364.906363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.906363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.924869 (E_RNA) where: Base-Base interactions energy: -257.840 where: short stacking energy: -98.708 Base-Backbone interact. energy: -1.911 local terms energy: -105.174560 where: bonds (distance) C4'-P energy: -24.390 bonds (distance) P-C4' energy: -20.992 flat angles C4'-P-C4' energy: -26.503 flat angles P-C4'-P energy: -15.400 tors. eta vs tors. theta energy: -17.888 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -350.915009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.915009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.083309 (E_RNA) where: Base-Base interactions energy: -245.630 where: short stacking energy: -108.592 Base-Backbone interact. energy: 0.964 local terms energy: -106.417482 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -19.470 flat angles P-C4'-P energy: -16.735 tors. eta vs tors. theta energy: -21.465 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -343.463399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.463399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.598011 (E_RNA) where: Base-Base interactions energy: -242.032 where: short stacking energy: -89.856 Base-Backbone interact. energy: -0.463 local terms energy: -101.103324 where: bonds (distance) C4'-P energy: -15.375 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -27.154 flat angles P-C4'-P energy: -12.357 tors. eta vs tors. theta energy: -21.646 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -332.115469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.115469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.178752 (E_RNA) where: Base-Base interactions energy: -218.446 where: short stacking energy: -83.833 Base-Backbone interact. energy: -0.024 local terms energy: -113.708986 where: bonds (distance) C4'-P energy: -28.519 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -20.579 flat angles P-C4'-P energy: -16.330 tors. eta vs tors. theta energy: -19.536 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -322.937951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.937951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.496052 (E_RNA) where: Base-Base interactions energy: -212.197 where: short stacking energy: -89.295 Base-Backbone interact. energy: -0.220 local terms energy: -111.078608 where: bonds (distance) C4'-P energy: -22.125 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -25.213 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: -19.883 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -306.960583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.960583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.317003 (E_RNA) where: Base-Base interactions energy: -220.789 where: short stacking energy: -89.585 Base-Backbone interact. energy: -0.729 local terms energy: -85.799011 where: bonds (distance) C4'-P energy: -21.698 bonds (distance) P-C4' energy: -15.563 flat angles C4'-P-C4' energy: -17.785 flat angles P-C4'-P energy: -9.251 tors. eta vs tors. theta energy: -21.502 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -292.543496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.543496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.049821 (E_RNA) where: Base-Base interactions energy: -204.016 where: short stacking energy: -78.200 Base-Backbone interact. energy: -0.582 local terms energy: -88.451927 where: bonds (distance) C4'-P energy: -28.129 bonds (distance) P-C4' energy: -21.935 flat angles C4'-P-C4' energy: -19.010 flat angles P-C4'-P energy: -6.878 tors. eta vs tors. theta energy: -12.501 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -268.546755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.546755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.777187 (E_RNA) where: Base-Base interactions energy: -185.372 where: short stacking energy: -79.508 Base-Backbone interact. energy: -1.211 local terms energy: -91.193650 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -13.976 flat angles C4'-P-C4' energy: -22.817 flat angles P-C4'-P energy: -10.713 tors. eta vs tors. theta energy: -17.478 Dist. restrs. and SS energy: 9.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -390.480362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.480362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.547169 (E_RNA) where: Base-Base interactions energy: -268.280 where: short stacking energy: -120.928 Base-Backbone interact. energy: -0.440 local terms energy: -121.826995 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -24.881 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -28.846 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -381.085611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.085611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.365410 (E_RNA) where: Base-Base interactions energy: -267.695 where: short stacking energy: -110.906 Base-Backbone interact. energy: -1.544 local terms energy: -112.125649 where: bonds (distance) C4'-P energy: -25.209 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -25.409 flat angles P-C4'-P energy: -15.169 tors. eta vs tors. theta energy: -21.061 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -367.276587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.276587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.506845 (E_RNA) where: Base-Base interactions energy: -244.717 where: short stacking energy: -105.714 Base-Backbone interact. energy: -0.215 local terms energy: -122.574943 where: bonds (distance) C4'-P energy: -29.154 bonds (distance) P-C4' energy: -24.393 flat angles C4'-P-C4' energy: -23.701 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -24.606 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -360.989256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.989256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.104129 (E_RNA) where: Base-Base interactions energy: -247.325 where: short stacking energy: -104.474 Base-Backbone interact. energy: -0.807 local terms energy: -112.972727 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -23.051 flat angles P-C4'-P energy: -17.002 tors. eta vs tors. theta energy: -26.128 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -342.158951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.158951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.189588 (E_RNA) where: Base-Base interactions energy: -240.033 where: short stacking energy: -93.819 Base-Backbone interact. energy: -2.597 local terms energy: -99.559964 where: bonds (distance) C4'-P energy: -19.476 bonds (distance) P-C4' energy: -22.008 flat angles C4'-P-C4' energy: -24.369 flat angles P-C4'-P energy: -17.397 tors. eta vs tors. theta energy: -16.310 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -330.535428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.535428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.620564 (E_RNA) where: Base-Base interactions energy: -222.731 where: short stacking energy: -92.608 Base-Backbone interact. energy: 0.806 local terms energy: -108.695716 where: bonds (distance) C4'-P energy: -21.737 bonds (distance) P-C4' energy: -21.697 flat angles C4'-P-C4' energy: -23.814 flat angles P-C4'-P energy: -16.811 tors. eta vs tors. theta energy: -24.636 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -308.284079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.284079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.479730 (E_RNA) where: Base-Base interactions energy: -208.800 where: short stacking energy: -79.082 Base-Backbone interact. energy: 1.209 local terms energy: -100.888864 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -25.225 flat angles P-C4'-P energy: -12.500 tors. eta vs tors. theta energy: -16.504 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -332.926413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.926413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.178645 (E_RNA) where: Base-Base interactions energy: -232.298 where: short stacking energy: -92.593 Base-Backbone interact. energy: 0.040 local terms energy: -100.920539 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -24.354 flat angles P-C4'-P energy: -15.228 tors. eta vs tors. theta energy: -18.638 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -295.099741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.099741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.464976 (E_RNA) where: Base-Base interactions energy: -207.636 where: short stacking energy: -75.169 Base-Backbone interact. energy: -0.418 local terms energy: -87.410965 where: bonds (distance) C4'-P energy: -20.863 bonds (distance) P-C4' energy: -15.268 flat angles C4'-P-C4' energy: -22.224 flat angles P-C4'-P energy: -16.281 tors. eta vs tors. theta energy: -12.775 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -261.740068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.740068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.307542 (E_RNA) where: Base-Base interactions energy: -186.054 where: short stacking energy: -74.188 Base-Backbone interact. energy: -0.407 local terms energy: -80.845961 where: bonds (distance) C4'-P energy: -19.971 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -19.598 flat angles P-C4'-P energy: -8.729 tors. eta vs tors. theta energy: -10.401 Dist. restrs. and SS energy: 5.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -386.463448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.463448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.572433 (E_RNA) where: Base-Base interactions energy: -256.530 where: short stacking energy: -111.325 Base-Backbone interact. energy: -0.600 local terms energy: -129.442348 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -26.629 flat angles C4'-P-C4' energy: -24.985 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -28.871 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -371.276611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.276611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.361694 (E_RNA) where: Base-Base interactions energy: -263.059 where: short stacking energy: -96.811 Base-Backbone interact. energy: -1.663 local terms energy: -106.640310 where: bonds (distance) C4'-P energy: -20.027 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -28.313 flat angles P-C4'-P energy: -15.745 tors. eta vs tors. theta energy: -17.717 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -362.969551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.969551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.186708 (E_RNA) where: Base-Base interactions energy: -255.904 where: short stacking energy: -116.577 Base-Backbone interact. energy: 0.305 local terms energy: -107.587275 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -22.913 flat angles P-C4'-P energy: -16.509 tors. eta vs tors. theta energy: -24.035 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -359.204794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.204794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.207425 (E_RNA) where: Base-Base interactions energy: -241.957 where: short stacking energy: -108.819 Base-Backbone interact. energy: -0.106 local terms energy: -117.144000 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -25.482 flat angles C4'-P-C4' energy: -22.902 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -25.807 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -327.508666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.508666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.532168 (E_RNA) where: Base-Base interactions energy: -229.800 where: short stacking energy: -85.037 Base-Backbone interact. energy: -0.923 local terms energy: -96.809871 where: bonds (distance) C4'-P energy: -23.044 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -21.707 flat angles P-C4'-P energy: -13.667 tors. eta vs tors. theta energy: -10.459 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -328.995802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.995802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.145919 (E_RNA) where: Base-Base interactions energy: -224.551 where: short stacking energy: -87.439 Base-Backbone interact. energy: 0.641 local terms energy: -105.235232 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -26.919 flat angles C4'-P-C4' energy: -15.652 flat angles P-C4'-P energy: -15.773 tors. eta vs tors. theta energy: -18.880 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -329.875492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.875492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.974090 (E_RNA) where: Base-Base interactions energy: -228.887 where: short stacking energy: -96.351 Base-Backbone interact. energy: 0.147 local terms energy: -101.233608 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -17.626 flat angles P-C4'-P energy: -11.286 tors. eta vs tors. theta energy: -22.116 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -308.044849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.044849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.243729 (E_RNA) where: Base-Base interactions energy: -214.671 where: short stacking energy: -83.477 Base-Backbone interact. energy: 0.703 local terms energy: -94.276334 where: bonds (distance) C4'-P energy: -23.276 bonds (distance) P-C4' energy: -21.896 flat angles C4'-P-C4' energy: -21.303 flat angles P-C4'-P energy: -12.230 tors. eta vs tors. theta energy: -15.571 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -301.020255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.020255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.923282 (E_RNA) where: Base-Base interactions energy: -209.382 where: short stacking energy: -83.400 Base-Backbone interact. energy: -0.598 local terms energy: -91.943967 where: bonds (distance) C4'-P energy: -18.418 bonds (distance) P-C4' energy: -22.347 flat angles C4'-P-C4' energy: -25.234 flat angles P-C4'-P energy: -10.842 tors. eta vs tors. theta energy: -15.103 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -275.209285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.209285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.114899 (E_RNA) where: Base-Base interactions energy: -178.265 where: short stacking energy: -69.903 Base-Backbone interact. energy: -0.969 local terms energy: -101.880825 where: bonds (distance) C4'-P energy: -21.447 bonds (distance) P-C4' energy: -20.623 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -18.046 tors. eta vs tors. theta energy: -12.807 Dist. restrs. and SS energy: 5.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -368.245548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.245548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.473626 (E_RNA) where: Base-Base interactions energy: -247.717 where: short stacking energy: -105.986 Base-Backbone interact. energy: -0.498 local terms energy: -120.258697 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -24.508 flat angles P-C4'-P energy: -16.436 tors. eta vs tors. theta energy: -24.608 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -362.589390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.589390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.742137 (E_RNA) where: Base-Base interactions energy: -242.036 where: short stacking energy: -100.898 Base-Backbone interact. energy: -0.869 local terms energy: -119.836781 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -21.078 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -25.780 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -383.960227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.960227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.155753 (E_RNA) where: Base-Base interactions energy: -268.122 where: short stacking energy: -103.028 Base-Backbone interact. energy: -1.608 local terms energy: -114.425594 where: bonds (distance) C4'-P energy: -19.219 bonds (distance) P-C4' energy: -29.092 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -12.852 tors. eta vs tors. theta energy: -21.969 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -360.924873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.924873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.989356 (E_RNA) where: Base-Base interactions energy: -240.716 where: short stacking energy: -112.664 Base-Backbone interact. energy: -0.771 local terms energy: -119.563404 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -23.096 flat angles P-C4'-P energy: -17.922 tors. eta vs tors. theta energy: -26.856 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -347.866652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.866652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.988278 (E_RNA) where: Base-Base interactions energy: -238.426 where: short stacking energy: -90.352 Base-Backbone interact. energy: -1.240 local terms energy: -108.323261 where: bonds (distance) C4'-P energy: -18.147 bonds (distance) P-C4' energy: -22.063 flat angles C4'-P-C4' energy: -26.997 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -20.922 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -360.057754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.057754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.364006 (E_RNA) where: Base-Base interactions energy: -253.072 where: short stacking energy: -113.417 Base-Backbone interact. energy: -0.005 local terms energy: -107.286933 where: bonds (distance) C4'-P energy: -24.282 bonds (distance) P-C4' energy: -18.221 flat angles C4'-P-C4' energy: -20.676 flat angles P-C4'-P energy: -15.894 tors. eta vs tors. theta energy: -28.214 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -331.064041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.064041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.231285 (E_RNA) where: Base-Base interactions energy: -226.249 where: short stacking energy: -90.626 Base-Backbone interact. energy: 2.915 local terms energy: -107.897850 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -23.245 flat angles C4'-P-C4' energy: -25.602 flat angles P-C4'-P energy: -8.568 tors. eta vs tors. theta energy: -25.118 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -296.198896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.198896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.697290 (E_RNA) where: Base-Base interactions energy: -210.792 where: short stacking energy: -87.749 Base-Backbone interact. energy: -0.194 local terms energy: -85.710810 where: bonds (distance) C4'-P energy: -14.601 bonds (distance) P-C4' energy: -19.233 flat angles C4'-P-C4' energy: -17.498 flat angles P-C4'-P energy: -14.293 tors. eta vs tors. theta energy: -20.086 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -304.721312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.721312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.937767 (E_RNA) where: Base-Base interactions energy: -210.112 where: short stacking energy: -79.980 Base-Backbone interact. energy: -0.490 local terms energy: -94.336007 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -20.786 flat angles C4'-P-C4' energy: -21.502 flat angles P-C4'-P energy: -13.173 tors. eta vs tors. theta energy: -13.505 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -274.694876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.694876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.317204 (E_RNA) where: Base-Base interactions energy: -192.703 where: short stacking energy: -78.280 Base-Backbone interact. energy: -0.447 local terms energy: -87.518337 where: bonds (distance) C4'-P energy: -17.608 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -19.330 flat angles P-C4'-P energy: -13.245 tors. eta vs tors. theta energy: -10.973 Dist. restrs. and SS energy: 5.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -375.888085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.888085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.890576 (E_RNA) where: Base-Base interactions energy: -245.346 where: short stacking energy: -105.621 Base-Backbone interact. energy: -0.246 local terms energy: -130.298195 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -29.354 flat angles C4'-P-C4' energy: -26.965 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -26.738 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -372.308937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.308937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.379037 (E_RNA) where: Base-Base interactions energy: -244.299 where: short stacking energy: -104.813 Base-Backbone interact. energy: -0.670 local terms energy: -127.410578 where: bonds (distance) C4'-P energy: -27.504 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -29.222 flat angles P-C4'-P energy: -19.220 tors. eta vs tors. theta energy: -27.876 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -360.317432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.317432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.477651 (E_RNA) where: Base-Base interactions energy: -237.717 where: short stacking energy: -100.450 Base-Backbone interact. energy: -0.072 local terms energy: -122.689208 where: bonds (distance) C4'-P energy: -21.417 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -27.357 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -25.706 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -363.473980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.473980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.493344 (E_RNA) where: Base-Base interactions energy: -252.144 where: short stacking energy: -96.622 Base-Backbone interact. energy: -1.290 local terms energy: -110.059348 where: bonds (distance) C4'-P energy: -20.120 bonds (distance) P-C4' energy: -23.741 flat angles C4'-P-C4' energy: -27.069 flat angles P-C4'-P energy: -17.689 tors. eta vs tors. theta energy: -21.441 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -354.217119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.217119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.620127 (E_RNA) where: Base-Base interactions energy: -234.641 where: short stacking energy: -103.961 Base-Backbone interact. energy: -0.519 local terms energy: -119.459928 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -24.216 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -25.910 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -336.591337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.591337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.613333 (E_RNA) where: Base-Base interactions energy: -244.733 where: short stacking energy: -97.969 Base-Backbone interact. energy: -1.008 local terms energy: -90.872372 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -19.780 flat angles C4'-P-C4' energy: -18.739 flat angles P-C4'-P energy: -6.883 tors. eta vs tors. theta energy: -17.431 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -338.159075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.159075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.839187 (E_RNA) where: Base-Base interactions energy: -235.006 where: short stacking energy: -98.168 Base-Backbone interact. energy: -0.727 local terms energy: -103.106118 where: bonds (distance) C4'-P energy: -26.783 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -23.711 flat angles P-C4'-P energy: -10.626 tors. eta vs tors. theta energy: -17.523 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -306.173324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.173324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.437619 (E_RNA) where: Base-Base interactions energy: -211.687 where: short stacking energy: -90.730 Base-Backbone interact. energy: -0.350 local terms energy: -94.400452 where: bonds (distance) C4'-P energy: -18.924 bonds (distance) P-C4' energy: -14.882 flat angles C4'-P-C4' energy: -26.178 flat angles P-C4'-P energy: -10.685 tors. eta vs tors. theta energy: -23.731 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -291.422547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.422547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.504416 (E_RNA) where: Base-Base interactions energy: -207.064 where: short stacking energy: -84.970 Base-Backbone interact. energy: -0.292 local terms energy: -84.148551 where: bonds (distance) C4'-P energy: -13.633 bonds (distance) P-C4' energy: -20.369 flat angles C4'-P-C4' energy: -19.991 flat angles P-C4'-P energy: -15.247 tors. eta vs tors. theta energy: -14.909 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -262.643023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.643023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.302130 (E_RNA) where: Base-Base interactions energy: -179.807 where: short stacking energy: -75.742 Base-Backbone interact. energy: -0.367 local terms energy: -90.127391 where: bonds (distance) C4'-P energy: -20.750 bonds (distance) P-C4' energy: -21.881 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -6.456 tors. eta vs tors. theta energy: -13.818 Dist. restrs. and SS energy: 7.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -389.145180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.145180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.225324 (E_RNA) where: Base-Base interactions energy: -264.499 where: short stacking energy: -119.706 Base-Backbone interact. energy: -0.412 local terms energy: -124.314571 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -28.538 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -17.620 tors. eta vs tors. theta energy: -26.959 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -374.501191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.501191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.606703 (E_RNA) where: Base-Base interactions energy: -254.328 where: short stacking energy: -113.549 Base-Backbone interact. energy: -0.096 local terms energy: -120.182970 where: bonds (distance) C4'-P energy: -20.051 bonds (distance) P-C4' energy: -30.744 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -23.952 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -366.817528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.817528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.887758 (E_RNA) where: Base-Base interactions energy: -242.816 where: short stacking energy: -100.126 Base-Backbone interact. energy: -0.592 local terms energy: -123.479759 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -26.818 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -23.186 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -356.683755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.683755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.945520 (E_RNA) where: Base-Base interactions energy: -246.762 where: short stacking energy: -94.312 Base-Backbone interact. energy: -0.947 local terms energy: -109.236996 where: bonds (distance) C4'-P energy: -27.436 bonds (distance) P-C4' energy: -27.377 flat angles C4'-P-C4' energy: -18.999 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: -16.487 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -346.431334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.431334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.588645 (E_RNA) where: Base-Base interactions energy: -236.800 where: short stacking energy: -105.423 Base-Backbone interact. energy: -0.027 local terms energy: -109.762117 where: bonds (distance) C4'-P energy: -19.006 bonds (distance) P-C4' energy: -22.230 flat angles C4'-P-C4' energy: -21.390 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -28.334 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -335.797837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.797837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.004714 (E_RNA) where: Base-Base interactions energy: -227.245 where: short stacking energy: -100.136 Base-Backbone interact. energy: -1.047 local terms energy: -107.712280 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -22.795 flat angles C4'-P-C4' energy: -29.035 flat angles P-C4'-P energy: -15.308 tors. eta vs tors. theta energy: -17.228 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -326.622650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.622650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.818971 (E_RNA) where: Base-Base interactions energy: -231.610 where: short stacking energy: -94.331 Base-Backbone interact. energy: 1.329 local terms energy: -96.537428 where: bonds (distance) C4'-P energy: -20.242 bonds (distance) P-C4' energy: -18.280 flat angles C4'-P-C4' energy: -23.048 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: -17.218 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -313.911884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.911884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.699164 (E_RNA) where: Base-Base interactions energy: -204.072 where: short stacking energy: -90.188 Base-Backbone interact. energy: -0.575 local terms energy: -111.052589 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -23.839 flat angles P-C4'-P energy: -16.083 tors. eta vs tors. theta energy: -24.868 Dist. restrs. and SS energy: 1.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -311.276303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.276303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.424004 (E_RNA) where: Base-Base interactions energy: -215.461 where: short stacking energy: -89.700 Base-Backbone interact. energy: -0.273 local terms energy: -95.690307 where: bonds (distance) C4'-P energy: -12.890 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -25.291 flat angles P-C4'-P energy: -17.884 tors. eta vs tors. theta energy: -15.781 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -259.864919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.864919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.015760 (E_RNA) where: Base-Base interactions energy: -184.613 where: short stacking energy: -76.510 Base-Backbone interact. energy: 2.041 local terms energy: -83.443655 where: bonds (distance) C4'-P energy: -18.152 bonds (distance) P-C4' energy: -17.850 flat angles C4'-P-C4' energy: -24.950 flat angles P-C4'-P energy: -10.835 tors. eta vs tors. theta energy: -11.656 Dist. restrs. and SS energy: 6.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -398.154598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.154598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.297968 (E_RNA) where: Base-Base interactions energy: -270.132 where: short stacking energy: -123.803 Base-Backbone interact. energy: -0.516 local terms energy: -127.649868 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -27.075 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -27.683 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -369.266944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.266944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.317578 (E_RNA) where: Base-Base interactions energy: -258.665 where: short stacking energy: -116.100 Base-Backbone interact. energy: 0.492 local terms energy: -111.144754 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -22.232 flat angles P-C4'-P energy: -12.235 tors. eta vs tors. theta energy: -27.240 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -362.828251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.828251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.085699 (E_RNA) where: Base-Base interactions energy: -256.194 where: short stacking energy: -100.684 Base-Backbone interact. energy: 0.055 local terms energy: -106.946376 where: bonds (distance) C4'-P energy: -25.180 bonds (distance) P-C4' energy: -25.071 flat angles C4'-P-C4' energy: -25.037 flat angles P-C4'-P energy: -18.407 tors. eta vs tors. theta energy: -13.252 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -350.028761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.028761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.191952 (E_RNA) where: Base-Base interactions energy: -236.081 where: short stacking energy: -96.811 Base-Backbone interact. energy: -0.883 local terms energy: -113.228341 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -22.010 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -16.225 tors. eta vs tors. theta energy: -23.414 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -346.933815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.933815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.120820 (E_RNA) where: Base-Base interactions energy: -233.085 where: short stacking energy: -98.723 Base-Backbone interact. energy: -0.054 local terms energy: -113.981232 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -20.953 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -20.548 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -334.121912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.121912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.376578 (E_RNA) where: Base-Base interactions energy: -238.802 where: short stacking energy: -91.122 Base-Backbone interact. energy: -1.224 local terms energy: -94.350126 where: bonds (distance) C4'-P energy: -19.064 bonds (distance) P-C4' energy: -19.333 flat angles C4'-P-C4' energy: -18.998 flat angles P-C4'-P energy: -17.157 tors. eta vs tors. theta energy: -19.798 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -318.710581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.710581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.751037 (E_RNA) where: Base-Base interactions energy: -207.078 where: short stacking energy: -83.703 Base-Backbone interact. energy: -1.549 local terms energy: -110.124077 where: bonds (distance) C4'-P energy: -17.945 bonds (distance) P-C4' energy: -31.436 flat angles C4'-P-C4' energy: -23.004 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -20.051 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -303.147394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.147394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.793989 (E_RNA) where: Base-Base interactions energy: -211.463 where: short stacking energy: -73.888 Base-Backbone interact. energy: -0.247 local terms energy: -92.083952 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -16.805 flat angles C4'-P-C4' energy: -17.508 flat angles P-C4'-P energy: -16.030 tors. eta vs tors. theta energy: -19.149 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -255.212797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.212797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.716852 (E_RNA) where: Base-Base interactions energy: -172.857 where: short stacking energy: -75.799 Base-Backbone interact. energy: 0.070 local terms energy: -88.930263 where: bonds (distance) C4'-P energy: -19.646 bonds (distance) P-C4' energy: -22.108 flat angles C4'-P-C4' energy: -15.592 flat angles P-C4'-P energy: -15.003 tors. eta vs tors. theta energy: -16.582 Dist. restrs. and SS energy: 6.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -289.590041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.590041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.908225 (E_RNA) where: Base-Base interactions energy: -199.938 where: short stacking energy: -73.814 Base-Backbone interact. energy: 0.632 local terms energy: -90.602235 where: bonds (distance) C4'-P energy: -21.194 bonds (distance) P-C4' energy: -22.759 flat angles C4'-P-C4' energy: -21.656 flat angles P-C4'-P energy: -9.198 tors. eta vs tors. theta energy: -15.796 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -385.131600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.131600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.242865 (E_RNA) where: Base-Base interactions energy: -261.495 where: short stacking energy: -116.181 Base-Backbone interact. energy: 0.634 local terms energy: -124.381646 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -31.267 flat angles C4'-P-C4' energy: -27.044 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -29.820 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -366.874421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.874421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.884496 (E_RNA) where: Base-Base interactions energy: -252.404 where: short stacking energy: -113.326 Base-Backbone interact. energy: -0.278 local terms energy: -114.202645 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -21.704 flat angles C4'-P-C4' energy: -21.093 flat angles P-C4'-P energy: -17.257 tors. eta vs tors. theta energy: -29.753 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -361.609572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.609572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.893905 (E_RNA) where: Base-Base interactions energy: -257.045 where: short stacking energy: -96.584 Base-Backbone interact. energy: -0.739 local terms energy: -104.753253 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -23.105 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -14.988 tors. eta vs tors. theta energy: -14.308 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.643 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -355.239240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.239240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.573912 (E_RNA) where: Base-Base interactions energy: -231.495 where: short stacking energy: -99.459 Base-Backbone interact. energy: -0.221 local terms energy: -123.857450 where: bonds (distance) C4'-P energy: -29.118 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -27.969 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -20.573 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -365.876800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.876800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.221005 (E_RNA) where: Base-Base interactions energy: -250.832 where: short stacking energy: -107.162 Base-Backbone interact. energy: 0.308 local terms energy: -115.697475 where: bonds (distance) C4'-P energy: -21.501 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -26.242 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -21.512 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -323.299660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.299660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.444898 (E_RNA) where: Base-Base interactions energy: -224.876 where: short stacking energy: -98.882 Base-Backbone interact. energy: -1.139 local terms energy: -97.430036 where: bonds (distance) C4'-P energy: -21.918 bonds (distance) P-C4' energy: -28.555 flat angles C4'-P-C4' energy: -16.281 flat angles P-C4'-P energy: -9.440 tors. eta vs tors. theta energy: -21.235 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -331.819385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.819385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.859273 (E_RNA) where: Base-Base interactions energy: -243.469 where: short stacking energy: -97.367 Base-Backbone interact. energy: -0.341 local terms energy: -88.049161 where: bonds (distance) C4'-P energy: -17.620 bonds (distance) P-C4' energy: -17.103 flat angles C4'-P-C4' energy: -21.019 flat angles P-C4'-P energy: -13.273 tors. eta vs tors. theta energy: -19.034 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -252.042039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.042039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.055680 (E_RNA) where: Base-Base interactions energy: -180.415 where: short stacking energy: -79.530 Base-Backbone interact. energy: -0.878 local terms energy: -76.762747 where: bonds (distance) C4'-P energy: -11.756 bonds (distance) P-C4' energy: -18.913 flat angles C4'-P-C4' energy: -20.560 flat angles P-C4'-P energy: -11.461 tors. eta vs tors. theta energy: -14.072 Dist. restrs. and SS energy: 6.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -292.877140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.877140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.985912 (E_RNA) where: Base-Base interactions energy: -211.138 where: short stacking energy: -79.344 Base-Backbone interact. energy: -0.467 local terms energy: -81.381509 where: bonds (distance) C4'-P energy: -8.338 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -21.521 flat angles P-C4'-P energy: -15.624 tors. eta vs tors. theta energy: -8.976 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -281.777667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.777667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.206321 (E_RNA) where: Base-Base interactions energy: -192.125 where: short stacking energy: -72.514 Base-Backbone interact. energy: -0.832 local terms energy: -89.249074 where: bonds (distance) C4'-P energy: -22.465 bonds (distance) P-C4' energy: -21.322 flat angles C4'-P-C4' energy: -14.331 flat angles P-C4'-P energy: -15.514 tors. eta vs tors. theta energy: -15.617 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -378.544158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.544158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.675894 (E_RNA) where: Base-Base interactions energy: -262.506 where: short stacking energy: -116.747 Base-Backbone interact. energy: -0.389 local terms energy: -115.780374 where: bonds (distance) C4'-P energy: -17.892 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -24.261 flat angles P-C4'-P energy: -18.032 tors. eta vs tors. theta energy: -26.445 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -371.747252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.747252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.769645 (E_RNA) where: Base-Base interactions energy: -250.428 where: short stacking energy: -103.516 Base-Backbone interact. energy: -0.036 local terms energy: -121.305859 where: bonds (distance) C4'-P energy: -21.140 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -25.330 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -26.112 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -359.780021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.780021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.116545 (E_RNA) where: Base-Base interactions energy: -237.259 where: short stacking energy: -101.035 Base-Backbone interact. energy: 0.286 local terms energy: -123.143865 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -24.937 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -350.659426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.659426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.749476 (E_RNA) where: Base-Base interactions energy: -250.411 where: short stacking energy: -100.560 Base-Backbone interact. energy: -1.079 local terms energy: -99.259241 where: bonds (distance) C4'-P energy: -20.374 bonds (distance) P-C4' energy: -21.485 flat angles C4'-P-C4' energy: -23.071 flat angles P-C4'-P energy: -13.131 tors. eta vs tors. theta energy: -21.198 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -360.622364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.622364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.770389 (E_RNA) where: Base-Base interactions energy: -243.587 where: short stacking energy: -111.908 Base-Backbone interact. energy: -0.350 local terms energy: -116.833470 where: bonds (distance) C4'-P energy: -22.681 bonds (distance) P-C4' energy: -25.401 flat angles C4'-P-C4' energy: -25.808 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -23.267 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -351.840811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.840811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.987774 (E_RNA) where: Base-Base interactions energy: -239.815 where: short stacking energy: -95.416 Base-Backbone interact. energy: -0.370 local terms energy: -111.803019 where: bonds (distance) C4'-P energy: -18.207 bonds (distance) P-C4' energy: -22.124 flat angles C4'-P-C4' energy: -27.608 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -23.522 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -330.358450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.358450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.634022 (E_RNA) where: Base-Base interactions energy: -228.945 where: short stacking energy: -93.133 Base-Backbone interact. energy: -0.520 local terms energy: -101.168401 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -17.041 flat angles C4'-P-C4' energy: -23.372 flat angles P-C4'-P energy: -14.286 tors. eta vs tors. theta energy: -20.102 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -293.683593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.683593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.315938 (E_RNA) where: Base-Base interactions energy: -205.464 where: short stacking energy: -79.242 Base-Backbone interact. energy: 0.644 local terms energy: -95.495357 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -23.597 flat angles C4'-P-C4' energy: -15.842 flat angles P-C4'-P energy: -16.478 tors. eta vs tors. theta energy: -17.792 Dist. restrs. and SS energy: 6.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -300.585554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.585554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.044918 (E_RNA) where: Base-Base interactions energy: -204.991 where: short stacking energy: -77.743 Base-Backbone interact. energy: -0.887 local terms energy: -96.167551 where: bonds (distance) C4'-P energy: -13.391 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -23.926 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -11.526 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -300.441350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.441350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.831956 (E_RNA) where: Base-Base interactions energy: -203.002 where: short stacking energy: -79.481 Base-Backbone interact. energy: 0.264 local terms energy: -98.093537 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -21.417 flat angles P-C4'-P energy: -13.033 tors. eta vs tors. theta energy: -15.615 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -360.697987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.697987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.832250 (E_RNA) where: Base-Base interactions energy: -247.701 where: short stacking energy: -100.980 Base-Backbone interact. energy: -0.174 local terms energy: -112.956951 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -30.887 flat angles C4'-P-C4' energy: -23.153 flat angles P-C4'-P energy: -11.729 tors. eta vs tors. theta energy: -21.701 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -365.717774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.717774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.854560 (E_RNA) where: Base-Base interactions energy: -249.936 where: short stacking energy: -115.413 Base-Backbone interact. energy: -0.610 local terms energy: -115.308586 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -21.369 flat angles C4'-P-C4' energy: -27.726 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -26.282 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -364.852149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.852149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.020712 (E_RNA) where: Base-Base interactions energy: -246.217 where: short stacking energy: -105.997 Base-Backbone interact. energy: -0.759 local terms energy: -118.044956 where: bonds (distance) C4'-P energy: -21.872 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -24.585 flat angles P-C4'-P energy: -16.912 tors. eta vs tors. theta energy: -26.325 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -325.557656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.557656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.608665 (E_RNA) where: Base-Base interactions energy: -220.697 where: short stacking energy: -89.695 Base-Backbone interact. energy: -0.216 local terms energy: -104.695515 where: bonds (distance) C4'-P energy: -21.815 bonds (distance) P-C4' energy: -19.652 flat angles C4'-P-C4' energy: -28.427 flat angles P-C4'-P energy: -15.793 tors. eta vs tors. theta energy: -19.008 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -352.238668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.238668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.418853 (E_RNA) where: Base-Base interactions energy: -252.278 where: short stacking energy: -100.166 Base-Backbone interact. energy: -0.498 local terms energy: -99.642842 where: bonds (distance) C4'-P energy: -18.205 bonds (distance) P-C4' energy: -17.027 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -15.255 tors. eta vs tors. theta energy: -20.597 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -327.899734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.899734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.937002 (E_RNA) where: Base-Base interactions energy: -224.140 where: short stacking energy: -84.963 Base-Backbone interact. energy: 0.408 local terms energy: -104.204449 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -21.209 flat angles C4'-P-C4' energy: -17.572 flat angles P-C4'-P energy: -15.675 tors. eta vs tors. theta energy: -22.346 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -337.229284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.229284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.305061 (E_RNA) where: Base-Base interactions energy: -225.716 where: short stacking energy: -92.004 Base-Backbone interact. energy: -0.435 local terms energy: -111.154585 where: bonds (distance) C4'-P energy: -27.114 bonds (distance) P-C4' energy: -22.378 flat angles C4'-P-C4' energy: -25.628 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -18.197 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -317.971373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.971373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.004012 (E_RNA) where: Base-Base interactions energy: -224.500 where: short stacking energy: -82.309 Base-Backbone interact. energy: 1.080 local terms energy: -94.584515 where: bonds (distance) C4'-P energy: -18.526 bonds (distance) P-C4' energy: -19.412 flat angles C4'-P-C4' energy: -23.590 flat angles P-C4'-P energy: -16.676 tors. eta vs tors. theta energy: -16.381 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -282.152216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.152216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.814255 (E_RNA) where: Base-Base interactions energy: -182.560 where: short stacking energy: -78.127 Base-Backbone interact. energy: -1.457 local terms energy: -104.796853 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -21.894 flat angles C4'-P-C4' energy: -23.623 flat angles P-C4'-P energy: -10.269 tors. eta vs tors. theta energy: -21.371 Dist. restrs. and SS energy: 6.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -308.009084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.009084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.302261 (E_RNA) where: Base-Base interactions energy: -218.757 where: short stacking energy: -96.962 Base-Backbone interact. energy: -0.166 local terms energy: -89.379581 where: bonds (distance) C4'-P energy: -20.991 bonds (distance) P-C4' energy: -11.427 flat angles C4'-P-C4' energy: -22.142 flat angles P-C4'-P energy: -8.449 tors. eta vs tors. theta energy: -26.371 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -370.225027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.225027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.623847 (E_RNA) where: Base-Base interactions energy: -253.583 where: short stacking energy: -109.563 Base-Backbone interact. energy: -0.278 local terms energy: -116.763115 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -21.332 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -25.015 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -367.985930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.985930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.059643 (E_RNA) where: Base-Base interactions energy: -248.553 where: short stacking energy: -103.495 Base-Backbone interact. energy: -0.695 local terms energy: -118.811561 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -28.289 flat angles C4'-P-C4' energy: -24.487 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -22.815 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -385.695903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.695903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.799660 (E_RNA) where: Base-Base interactions energy: -260.857 where: short stacking energy: -114.525 Base-Backbone interact. energy: -0.267 local terms energy: -124.675753 where: bonds (distance) C4'-P energy: -23.359 bonds (distance) P-C4' energy: -21.990 flat angles C4'-P-C4' energy: -27.848 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -30.285 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -342.885907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.885907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.912666 (E_RNA) where: Base-Base interactions energy: -230.318 where: short stacking energy: -94.053 Base-Backbone interact. energy: -1.431 local terms energy: -111.164321 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -29.623 flat angles C4'-P-C4' energy: -22.571 flat angles P-C4'-P energy: -12.727 tors. eta vs tors. theta energy: -24.960 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -359.325212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.325212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.367746 (E_RNA) where: Base-Base interactions energy: -257.013 where: short stacking energy: -108.260 Base-Backbone interact. energy: -1.205 local terms energy: -101.149537 where: bonds (distance) C4'-P energy: -14.197 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -23.709 flat angles P-C4'-P energy: -12.803 tors. eta vs tors. theta energy: -24.771 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -349.841370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.841370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.046132 (E_RNA) where: Base-Base interactions energy: -237.685 where: short stacking energy: -93.386 Base-Backbone interact. energy: -0.768 local terms energy: -111.592486 where: bonds (distance) C4'-P energy: -17.243 bonds (distance) P-C4' energy: -29.605 flat angles C4'-P-C4' energy: -24.109 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -18.289 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -333.616003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.616003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.122968 (E_RNA) where: Base-Base interactions energy: -226.829 where: short stacking energy: -95.987 Base-Backbone interact. energy: -0.148 local terms energy: -107.146300 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -21.967 flat angles C4'-P-C4' energy: -25.833 flat angles P-C4'-P energy: -11.074 tors. eta vs tors. theta energy: -24.368 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -326.396435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.396435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.645912 (E_RNA) where: Base-Base interactions energy: -228.870 where: short stacking energy: -88.664 Base-Backbone interact. energy: -0.840 local terms energy: -96.935390 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -21.870 flat angles P-C4'-P energy: -14.876 tors. eta vs tors. theta energy: -10.765 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -299.781627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.781627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.874856 (E_RNA) where: Base-Base interactions energy: -217.872 where: short stacking energy: -81.478 Base-Backbone interact. energy: -0.848 local terms energy: -81.154776 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -22.662 flat angles C4'-P-C4' energy: -19.375 flat angles P-C4'-P energy: -4.962 tors. eta vs tors. theta energy: -10.530 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -278.897280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.897280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.303877 (E_RNA) where: Base-Base interactions energy: -192.431 where: short stacking energy: -73.487 Base-Backbone interact. energy: -0.627 local terms energy: -92.246278 where: bonds (distance) C4'-P energy: -15.589 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -17.947 flat angles P-C4'-P energy: -17.065 tors. eta vs tors. theta energy: -16.350 Dist. restrs. and SS energy: 6.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -379.474815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.474815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.516956 (E_RNA) where: Base-Base interactions energy: -259.189 where: short stacking energy: -115.588 Base-Backbone interact. energy: -0.284 local terms energy: -120.044772 where: bonds (distance) C4'-P energy: -18.503 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -25.684 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -27.054 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -373.670153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.670153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.760564 (E_RNA) where: Base-Base interactions energy: -252.624 where: short stacking energy: -114.722 Base-Backbone interact. energy: 0.796 local terms energy: -121.933175 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -28.634 flat angles C4'-P-C4' energy: -23.569 flat angles P-C4'-P energy: -16.374 tors. eta vs tors. theta energy: -27.763 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -372.534289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.534289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.738478 (E_RNA) where: Base-Base interactions energy: -250.415 where: short stacking energy: -106.003 Base-Backbone interact. energy: -0.175 local terms energy: -122.148092 where: bonds (distance) C4'-P energy: -22.349 bonds (distance) P-C4' energy: -30.900 flat angles C4'-P-C4' energy: -23.530 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -25.464 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -368.303357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.303357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.385097 (E_RNA) where: Base-Base interactions energy: -257.342 where: short stacking energy: -107.972 Base-Backbone interact. energy: 0.135 local terms energy: -111.178932 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -19.751 flat angles C4'-P-C4' energy: -27.033 flat angles P-C4'-P energy: -16.736 tors. eta vs tors. theta energy: -21.560 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -344.410362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.410362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.538588 (E_RNA) where: Base-Base interactions energy: -227.033 where: short stacking energy: -88.986 Base-Backbone interact. energy: -1.769 local terms energy: -115.736027 where: bonds (distance) C4'-P energy: -21.692 bonds (distance) P-C4' energy: -30.117 flat angles C4'-P-C4' energy: -24.593 flat angles P-C4'-P energy: -16.475 tors. eta vs tors. theta energy: -22.859 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -358.829564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.829564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.958512 (E_RNA) where: Base-Base interactions energy: -247.809 where: short stacking energy: -107.345 Base-Backbone interact. energy: -0.618 local terms energy: -110.532054 where: bonds (distance) C4'-P energy: -24.453 bonds (distance) P-C4' energy: -26.957 flat angles C4'-P-C4' energy: -16.690 flat angles P-C4'-P energy: -16.618 tors. eta vs tors. theta energy: -25.814 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -338.312170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.312170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.546130 (E_RNA) where: Base-Base interactions energy: -244.201 where: short stacking energy: -98.179 Base-Backbone interact. energy: 0.113 local terms energy: -94.458535 where: bonds (distance) C4'-P energy: -10.652 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -22.437 flat angles P-C4'-P energy: -14.863 tors. eta vs tors. theta energy: -19.253 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -310.884481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.884481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.317206 (E_RNA) where: Base-Base interactions energy: -201.363 where: short stacking energy: -74.564 Base-Backbone interact. energy: -1.333 local terms energy: -108.620893 where: bonds (distance) C4'-P energy: -24.966 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -24.299 flat angles P-C4'-P energy: -17.414 tors. eta vs tors. theta energy: -16.735 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -301.754752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.754752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.840043 (E_RNA) where: Base-Base interactions energy: -212.672 where: short stacking energy: -79.925 Base-Backbone interact. energy: -1.168 local terms energy: -88.000076 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -15.371 flat angles C4'-P-C4' energy: -25.273 flat angles P-C4'-P energy: -14.370 tors. eta vs tors. theta energy: -10.369 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -271.263166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.263166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.042725 (E_RNA) where: Base-Base interactions energy: -195.457 where: short stacking energy: -75.843 Base-Backbone interact. energy: 3.239 local terms energy: -85.824829 where: bonds (distance) C4'-P energy: -23.418 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -11.744 flat angles P-C4'-P energy: -10.858 tors. eta vs tors. theta energy: -13.845 Dist. restrs. and SS energy: 6.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -391.361888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.361888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.477057 (E_RNA) where: Base-Base interactions energy: -266.438 where: short stacking energy: -128.097 Base-Backbone interact. energy: -0.488 local terms energy: -124.550946 where: bonds (distance) C4'-P energy: -24.257 bonds (distance) P-C4' energy: -22.350 flat angles C4'-P-C4' energy: -28.020 flat angles P-C4'-P energy: -18.954 tors. eta vs tors. theta energy: -30.970 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -381.064963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.064963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.076680 (E_RNA) where: Base-Base interactions energy: -252.737 where: short stacking energy: -103.551 Base-Backbone interact. energy: -0.174 local terms energy: -128.165873 where: bonds (distance) C4'-P energy: -24.477 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -25.149 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -374.736968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.736968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.944753 (E_RNA) where: Base-Base interactions energy: -262.321 where: short stacking energy: -107.260 Base-Backbone interact. energy: 1.061 local terms energy: -113.684644 where: bonds (distance) C4'-P energy: -23.760 bonds (distance) P-C4' energy: -31.737 flat angles C4'-P-C4' energy: -23.066 flat angles P-C4'-P energy: -14.214 tors. eta vs tors. theta energy: -20.908 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -367.908226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.908226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.920335 (E_RNA) where: Base-Base interactions energy: -253.162 where: short stacking energy: -108.249 Base-Backbone interact. energy: 0.183 local terms energy: -114.940987 where: bonds (distance) C4'-P energy: -20.930 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -28.791 flat angles P-C4'-P energy: -16.757 tors. eta vs tors. theta energy: -22.900 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -340.875014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.875014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.986198 (E_RNA) where: Base-Base interactions energy: -238.398 where: short stacking energy: -102.997 Base-Backbone interact. energy: -0.154 local terms energy: -102.434486 where: bonds (distance) C4'-P energy: -19.398 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -21.192 flat angles P-C4'-P energy: -12.340 tors. eta vs tors. theta energy: -23.024 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -329.058423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.058423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.483474 (E_RNA) where: Base-Base interactions energy: -220.282 where: short stacking energy: -86.586 Base-Backbone interact. energy: -0.470 local terms energy: -108.732080 where: bonds (distance) C4'-P energy: -18.969 bonds (distance) P-C4' energy: -29.145 flat angles C4'-P-C4' energy: -25.501 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -15.288 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -339.325127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.325127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.513126 (E_RNA) where: Base-Base interactions energy: -239.427 where: short stacking energy: -95.982 Base-Backbone interact. energy: -0.286 local terms energy: -99.800426 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -23.133 flat angles C4'-P-C4' energy: -20.791 flat angles P-C4'-P energy: -9.856 tors. eta vs tors. theta energy: -20.468 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -312.624490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.624490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.746038 (E_RNA) where: Base-Base interactions energy: -217.085 where: short stacking energy: -93.280 Base-Backbone interact. energy: 0.227 local terms energy: -95.888112 where: bonds (distance) C4'-P energy: -15.767 bonds (distance) P-C4' energy: -21.854 flat angles C4'-P-C4' energy: -24.253 flat angles P-C4'-P energy: -14.771 tors. eta vs tors. theta energy: -19.243 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -284.829550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.829550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.826145 (E_RNA) where: Base-Base interactions energy: -201.615 where: short stacking energy: -75.319 Base-Backbone interact. energy: -0.656 local terms energy: -83.554462 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -18.719 flat angles C4'-P-C4' energy: -14.956 flat angles P-C4'-P energy: -9.043 tors. eta vs tors. theta energy: -15.955 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -285.837442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.837442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.639572 (E_RNA) where: Base-Base interactions energy: -197.781 where: short stacking energy: -72.360 Base-Backbone interact. energy: -0.515 local terms energy: -93.343820 where: bonds (distance) C4'-P energy: -26.464 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -16.410 flat angles P-C4'-P energy: -14.971 tors. eta vs tors. theta energy: -12.388 Dist. restrs. and SS energy: 5.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -391.646254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.646254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.657328 (E_RNA) where: Base-Base interactions energy: -259.951 where: short stacking energy: -121.691 Base-Backbone interact. energy: -0.458 local terms energy: -131.248348 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -23.941 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -32.434 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -401.020092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.020092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.020092 (E_RNA) where: Base-Base interactions energy: -268.563 where: short stacking energy: -117.824 Base-Backbone interact. energy: 1.245 local terms energy: -133.702329 where: bonds (distance) C4'-P energy: -28.248 bonds (distance) P-C4' energy: -32.198 flat angles C4'-P-C4' energy: -26.093 flat angles P-C4'-P energy: -17.214 tors. eta vs tors. theta energy: -29.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -360.311598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.311598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.469143 (E_RNA) where: Base-Base interactions energy: -249.400 where: short stacking energy: -98.574 Base-Backbone interact. energy: -1.242 local terms energy: -109.826763 where: bonds (distance) C4'-P energy: -18.418 bonds (distance) P-C4' energy: -29.775 flat angles C4'-P-C4' energy: -26.363 flat angles P-C4'-P energy: -16.168 tors. eta vs tors. theta energy: -19.102 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -349.564285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.564285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.599504 (E_RNA) where: Base-Base interactions energy: -233.513 where: short stacking energy: -99.057 Base-Backbone interact. energy: -0.895 local terms energy: -115.191369 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -25.884 flat angles P-C4'-P energy: -16.325 tors. eta vs tors. theta energy: -21.521 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -353.441315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.441315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.572707 (E_RNA) where: Base-Base interactions energy: -242.063 where: short stacking energy: -105.325 Base-Backbone interact. energy: -0.150 local terms energy: -111.359140 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -23.093 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -22.264 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -321.464001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.464001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.520484 (E_RNA) where: Base-Base interactions energy: -222.704 where: short stacking energy: -83.951 Base-Backbone interact. energy: -1.057 local terms energy: -97.760017 where: bonds (distance) C4'-P energy: -22.187 bonds (distance) P-C4' energy: -16.711 flat angles C4'-P-C4' energy: -26.736 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -14.427 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -324.968308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.968308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.060612 (E_RNA) where: Base-Base interactions energy: -223.939 where: short stacking energy: -88.185 Base-Backbone interact. energy: -0.967 local terms energy: -100.154506 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -29.197 flat angles C4'-P-C4' energy: -14.749 flat angles P-C4'-P energy: -16.426 tors. eta vs tors. theta energy: -16.164 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -309.080053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.080053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.646968 (E_RNA) where: Base-Base interactions energy: -214.321 where: short stacking energy: -92.076 Base-Backbone interact. energy: -0.148 local terms energy: -95.177566 where: bonds (distance) C4'-P energy: -27.060 bonds (distance) P-C4' energy: -20.667 flat angles C4'-P-C4' energy: -15.548 flat angles P-C4'-P energy: -12.458 tors. eta vs tors. theta energy: -19.445 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -281.962238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.962238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.429003 (E_RNA) where: Base-Base interactions energy: -207.091 where: short stacking energy: -81.999 Base-Backbone interact. energy: 1.685 local terms energy: -77.022579 where: bonds (distance) C4'-P energy: -18.242 bonds (distance) P-C4' energy: -16.367 flat angles C4'-P-C4' energy: -23.452 flat angles P-C4'-P energy: -9.882 tors. eta vs tors. theta energy: -9.080 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -291.982471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.982471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.794286 (E_RNA) where: Base-Base interactions energy: -203.932 where: short stacking energy: -81.609 Base-Backbone interact. energy: -0.692 local terms energy: -93.171004 where: bonds (distance) C4'-P energy: -24.845 bonds (distance) P-C4' energy: -15.789 flat angles C4'-P-C4' energy: -20.847 flat angles P-C4'-P energy: -14.996 tors. eta vs tors. theta energy: -16.694 Dist. restrs. and SS energy: 5.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -391.527611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.527611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.696987 (E_RNA) where: Base-Base interactions energy: -263.396 where: short stacking energy: -124.400 Base-Backbone interact. energy: -0.082 local terms energy: -128.218911 where: bonds (distance) C4'-P energy: -26.431 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -25.009 flat angles P-C4'-P energy: -17.320 tors. eta vs tors. theta energy: -31.182 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -366.032219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.032219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.152601 (E_RNA) where: Base-Base interactions energy: -248.052 where: short stacking energy: -106.831 Base-Backbone interact. energy: -0.444 local terms energy: -117.655948 where: bonds (distance) C4'-P energy: -23.640 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -27.343 flat angles P-C4'-P energy: -13.810 tors. eta vs tors. theta energy: -25.723 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -368.683942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.683942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.950341 (E_RNA) where: Base-Base interactions energy: -255.578 where: short stacking energy: -119.015 Base-Backbone interact. energy: -0.184 local terms energy: -113.188256 where: bonds (distance) C4'-P energy: -25.247 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -17.532 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -26.649 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -373.207069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.207069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.222007 (E_RNA) where: Base-Base interactions energy: -256.767 where: short stacking energy: -106.316 Base-Backbone interact. energy: -1.784 local terms energy: -114.670626 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -27.629 flat angles P-C4'-P energy: -14.721 tors. eta vs tors. theta energy: -19.159 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -364.648600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.648600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.835085 (E_RNA) where: Base-Base interactions energy: -246.564 where: short stacking energy: -111.895 Base-Backbone interact. energy: -0.366 local terms energy: -117.905358 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -21.001 flat angles C4'-P-C4' energy: -26.285 flat angles P-C4'-P energy: -17.628 tors. eta vs tors. theta energy: -26.753 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -333.852665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.852665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.939271 (E_RNA) where: Base-Base interactions energy: -230.628 where: short stacking energy: -87.490 Base-Backbone interact. energy: -0.405 local terms energy: -102.906095 where: bonds (distance) C4'-P energy: -16.376 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -25.807 flat angles P-C4'-P energy: -15.788 tors. eta vs tors. theta energy: -20.323 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -322.236477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.236477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.322227 (E_RNA) where: Base-Base interactions energy: -231.610 where: short stacking energy: -84.934 Base-Backbone interact. energy: -0.170 local terms energy: -90.542187 where: bonds (distance) C4'-P energy: -13.546 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -24.348 flat angles P-C4'-P energy: -16.841 tors. eta vs tors. theta energy: -11.354 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -283.667755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.667755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.061451 (E_RNA) where: Base-Base interactions energy: -180.236 where: short stacking energy: -70.055 Base-Backbone interact. energy: -0.338 local terms energy: -103.802474 where: bonds (distance) C4'-P energy: -19.513 bonds (distance) P-C4' energy: -28.016 flat angles C4'-P-C4' energy: -25.331 flat angles P-C4'-P energy: -17.175 tors. eta vs tors. theta energy: -13.768 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -283.232294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.232294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.225366 (E_RNA) where: Base-Base interactions energy: -191.001 where: short stacking energy: -70.723 Base-Backbone interact. energy: -1.398 local terms energy: -96.826149 where: bonds (distance) C4'-P energy: -15.312 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -23.048 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -14.225 Dist. restrs. and SS energy: 5.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -289.604848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.604848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.682638 (E_RNA) where: Base-Base interactions energy: -204.767 where: short stacking energy: -76.599 Base-Backbone interact. energy: 0.419 local terms energy: -85.334411 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -11.078 flat angles C4'-P-C4' energy: -20.165 flat angles P-C4'-P energy: -17.037 tors. eta vs tors. theta energy: -12.973 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -387.131848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.131848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.365197 (E_RNA) where: Base-Base interactions energy: -253.766 where: short stacking energy: -113.429 Base-Backbone interact. energy: -0.369 local terms energy: -133.230880 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -28.599 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -30.844 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -388.427639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.427639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.532262 (E_RNA) where: Base-Base interactions energy: -267.638 where: short stacking energy: -124.988 Base-Backbone interact. energy: -0.464 local terms energy: -120.429745 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -20.321 flat angles P-C4'-P energy: -17.279 tors. eta vs tors. theta energy: -31.550 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -357.721079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.721079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.951378 (E_RNA) where: Base-Base interactions energy: -239.247 where: short stacking energy: -104.447 Base-Backbone interact. energy: -0.184 local terms energy: -118.520703 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -20.334 flat angles P-C4'-P energy: -18.962 tors. eta vs tors. theta energy: -22.945 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -372.121893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.121893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.148834 (E_RNA) where: Base-Base interactions energy: -261.326 where: short stacking energy: -109.491 Base-Backbone interact. energy: -1.061 local terms energy: -109.761740 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -27.941 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -16.745 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -347.814169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.814169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.037011 (E_RNA) where: Base-Base interactions energy: -229.532 where: short stacking energy: -90.182 Base-Backbone interact. energy: -0.872 local terms energy: -117.633107 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -27.407 flat angles P-C4'-P energy: -14.314 tors. eta vs tors. theta energy: -25.689 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -321.258976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.258976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.356911 (E_RNA) where: Base-Base interactions energy: -225.461 where: short stacking energy: -81.849 Base-Backbone interact. energy: 0.211 local terms energy: -96.107006 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -25.891 flat angles C4'-P-C4' energy: -20.332 flat angles P-C4'-P energy: -16.616 tors. eta vs tors. theta energy: -12.058 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -337.423911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.423911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.776369 (E_RNA) where: Base-Base interactions energy: -231.685 where: short stacking energy: -96.643 Base-Backbone interact. energy: 2.226 local terms energy: -108.317219 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -17.528 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -19.565 tors. eta vs tors. theta energy: -20.763 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -290.797201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.797201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.301234 (E_RNA) where: Base-Base interactions energy: -206.286 where: short stacking energy: -88.189 Base-Backbone interact. energy: 0.836 local terms energy: -90.851064 where: bonds (distance) C4'-P energy: -15.879 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -22.564 flat angles P-C4'-P energy: -12.559 tors. eta vs tors. theta energy: -16.302 Dist. restrs. and SS energy: 5.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -278.157631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.157631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.957697 (E_RNA) where: Base-Base interactions energy: -181.404 where: short stacking energy: -80.232 Base-Backbone interact. energy: -0.602 local terms energy: -97.701557 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -22.528 flat angles P-C4'-P energy: -14.401 tors. eta vs tors. theta energy: -12.821 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.750 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -291.731094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.731094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.991369 (E_RNA) where: Base-Base interactions energy: -201.533 where: short stacking energy: -80.552 Base-Backbone interact. energy: 0.955 local terms energy: -91.413701 where: bonds (distance) C4'-P energy: -20.764 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -15.719 flat angles P-C4'-P energy: -11.923 tors. eta vs tors. theta energy: -17.383 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -397.244634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.244634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.278132 (E_RNA) where: Base-Base interactions energy: -259.269 where: short stacking energy: -115.919 Base-Backbone interact. energy: -0.493 local terms energy: -137.516195 where: bonds (distance) C4'-P energy: -28.002 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -30.929 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -391.241788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.241788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.355672 (E_RNA) where: Base-Base interactions energy: -266.797 where: short stacking energy: -125.827 Base-Backbone interact. energy: -0.337 local terms energy: -124.221334 where: bonds (distance) C4'-P energy: -27.167 bonds (distance) P-C4' energy: -28.503 flat angles C4'-P-C4' energy: -22.273 flat angles P-C4'-P energy: -16.700 tors. eta vs tors. theta energy: -29.579 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -378.257799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.257799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.911686 (E_RNA) where: Base-Base interactions energy: -252.816 where: short stacking energy: -111.587 Base-Backbone interact. energy: -1.324 local terms energy: -124.771595 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -24.614 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -28.312 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -371.845087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.845087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.142361 (E_RNA) where: Base-Base interactions energy: -254.704 where: short stacking energy: -120.322 Base-Backbone interact. energy: -1.254 local terms energy: -116.185215 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -25.654 flat angles P-C4'-P energy: -16.743 tors. eta vs tors. theta energy: -26.530 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -359.927437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.927437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.110362 (E_RNA) where: Base-Base interactions energy: -242.510 where: short stacking energy: -102.462 Base-Backbone interact. energy: -0.764 local terms energy: -116.836248 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -22.803 flat angles P-C4'-P energy: -17.810 tors. eta vs tors. theta energy: -26.609 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -331.374976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.374976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.472945 (E_RNA) where: Base-Base interactions energy: -221.302 where: short stacking energy: -90.922 Base-Backbone interact. energy: -1.178 local terms energy: -108.992965 where: bonds (distance) C4'-P energy: -24.481 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -23.113 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -16.106 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -330.822348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.822348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.837145 (E_RNA) where: Base-Base interactions energy: -226.758 where: short stacking energy: -97.344 Base-Backbone interact. energy: -0.604 local terms energy: -104.474585 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -14.794 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -17.270 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -299.822871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.822871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.097293 (E_RNA) where: Base-Base interactions energy: -208.809 where: short stacking energy: -85.698 Base-Backbone interact. energy: 1.374 local terms energy: -98.662020 where: bonds (distance) C4'-P energy: -13.947 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -26.100 flat angles P-C4'-P energy: -16.211 tors. eta vs tors. theta energy: -17.162 Dist. restrs. and SS energy: 6.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -317.450010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.450010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.024285 (E_RNA) where: Base-Base interactions energy: -224.409 where: short stacking energy: -93.306 Base-Backbone interact. energy: -1.667 local terms energy: -91.948555 where: bonds (distance) C4'-P energy: -13.095 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -18.791 flat angles P-C4'-P energy: -14.705 tors. eta vs tors. theta energy: -21.125 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -294.475951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.475951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.389825 (E_RNA) where: Base-Base interactions energy: -192.831 where: short stacking energy: -76.546 Base-Backbone interact. energy: 2.210 local terms energy: -105.459402 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -29.035 flat angles C4'-P-C4' energy: -23.085 flat angles P-C4'-P energy: -11.847 tors. eta vs tors. theta energy: -17.870 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.690 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -390.674540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.674540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.154866 (E_RNA) where: Base-Base interactions energy: -254.575 where: short stacking energy: -117.367 Base-Backbone interact. energy: -0.223 local terms energy: -136.356403 where: bonds (distance) C4'-P energy: -30.233 bonds (distance) P-C4' energy: -31.017 flat angles C4'-P-C4' energy: -25.918 flat angles P-C4'-P energy: -17.014 tors. eta vs tors. theta energy: -32.174 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -378.173795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.173795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.513298 (E_RNA) where: Base-Base interactions energy: -254.112 where: short stacking energy: -111.569 Base-Backbone interact. energy: -1.081 local terms energy: -123.320238 where: bonds (distance) C4'-P energy: -20.272 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -25.911 flat angles P-C4'-P energy: -17.569 tors. eta vs tors. theta energy: -31.420 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -359.931787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.931787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.236852 (E_RNA) where: Base-Base interactions energy: -246.979 where: short stacking energy: -113.103 Base-Backbone interact. energy: 1.485 local terms energy: -114.742699 where: bonds (distance) C4'-P energy: -24.522 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -23.921 flat angles P-C4'-P energy: -11.296 tors. eta vs tors. theta energy: -27.442 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -374.026512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.026512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.344565 (E_RNA) where: Base-Base interactions energy: -247.330 where: short stacking energy: -111.553 Base-Backbone interact. energy: -0.268 local terms energy: -126.747127 where: bonds (distance) C4'-P energy: -18.519 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -27.440 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -33.513 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -348.968430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.968430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.159060 (E_RNA) where: Base-Base interactions energy: -233.401 where: short stacking energy: -99.209 Base-Backbone interact. energy: -0.059 local terms energy: -115.699558 where: bonds (distance) C4'-P energy: -24.771 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -22.160 flat angles P-C4'-P energy: -16.209 tors. eta vs tors. theta energy: -24.801 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -318.473319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.473319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.601788 (E_RNA) where: Base-Base interactions energy: -222.552 where: short stacking energy: -92.248 Base-Backbone interact. energy: -0.586 local terms energy: -95.463667 where: bonds (distance) C4'-P energy: -20.713 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -16.124 flat angles P-C4'-P energy: -16.698 tors. eta vs tors. theta energy: -12.973 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -338.276291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.276291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.497474 (E_RNA) where: Base-Base interactions energy: -242.317 where: short stacking energy: -97.176 Base-Backbone interact. energy: -1.001 local terms energy: -95.179833 where: bonds (distance) C4'-P energy: -14.372 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -20.178 flat angles P-C4'-P energy: -12.829 tors. eta vs tors. theta energy: -22.466 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -335.632912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.632912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.777362 (E_RNA) where: Base-Base interactions energy: -225.945 where: short stacking energy: -86.138 Base-Backbone interact. energy: -1.350 local terms energy: -108.482200 where: bonds (distance) C4'-P energy: -25.219 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -20.224 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -16.863 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -280.515181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.515181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.416337 (E_RNA) where: Base-Base interactions energy: -192.699 where: short stacking energy: -80.705 Base-Backbone interact. energy: 0.456 local terms energy: -94.173243 where: bonds (distance) C4'-P energy: -21.992 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -19.725 flat angles P-C4'-P energy: -8.155 tors. eta vs tors. theta energy: -16.812 Dist. restrs. and SS energy: 5.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -306.718751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.718751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.603608 (E_RNA) where: Base-Base interactions energy: -209.045 where: short stacking energy: -89.551 Base-Backbone interact. energy: 2.056 local terms energy: -101.799620 where: bonds (distance) C4'-P energy: -19.612 bonds (distance) P-C4' energy: -22.125 flat angles C4'-P-C4' energy: -23.082 flat angles P-C4'-P energy: -15.964 tors. eta vs tors. theta energy: -21.017 Dist. restrs. and SS energy: 1.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -391.935689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.935689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.025558 (E_RNA) where: Base-Base interactions energy: -254.811 where: short stacking energy: -116.689 Base-Backbone interact. energy: -0.077 local terms energy: -137.137073 where: bonds (distance) C4'-P energy: -26.995 bonds (distance) P-C4' energy: -30.616 flat angles C4'-P-C4' energy: -29.093 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -30.904 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -385.986295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.986295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.047575 (E_RNA) where: Base-Base interactions energy: -268.546 where: short stacking energy: -113.570 Base-Backbone interact. energy: -2.152 local terms energy: -115.349532 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -20.558 flat angles C4'-P-C4' energy: -26.607 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -22.404 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -370.198355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.198355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.382651 (E_RNA) where: Base-Base interactions energy: -256.385 where: short stacking energy: -118.195 Base-Backbone interact. energy: -0.305 local terms energy: -113.692090 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -21.849 flat angles C4'-P-C4' energy: -23.745 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -25.532 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -349.220932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.220932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.442835 (E_RNA) where: Base-Base interactions energy: -240.338 where: short stacking energy: -104.554 Base-Backbone interact. energy: -0.323 local terms energy: -108.782031 where: bonds (distance) C4'-P energy: -22.084 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -26.678 flat angles P-C4'-P energy: -11.687 tors. eta vs tors. theta energy: -21.984 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -342.018457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.018457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.508154 (E_RNA) where: Base-Base interactions energy: -238.576 where: short stacking energy: -105.723 Base-Backbone interact. energy: -0.694 local terms energy: -103.237881 where: bonds (distance) C4'-P energy: -19.111 bonds (distance) P-C4' energy: -21.836 flat angles C4'-P-C4' energy: -21.459 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -19.393 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -327.567240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.567240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.651184 (E_RNA) where: Base-Base interactions energy: -222.945 where: short stacking energy: -93.954 Base-Backbone interact. energy: -0.725 local terms energy: -103.981828 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -20.253 flat angles P-C4'-P energy: -10.579 tors. eta vs tors. theta energy: -25.029 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -328.190850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.190850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.553287 (E_RNA) where: Base-Base interactions energy: -226.444 where: short stacking energy: -94.378 Base-Backbone interact. energy: -0.820 local terms energy: -101.289285 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -23.379 flat angles C4'-P-C4' energy: -23.944 flat angles P-C4'-P energy: -12.226 tors. eta vs tors. theta energy: -16.502 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -334.846254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.846254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.357913 (E_RNA) where: Base-Base interactions energy: -240.867 where: short stacking energy: -86.764 Base-Backbone interact. energy: -0.990 local terms energy: -93.501366 where: bonds (distance) C4'-P energy: -13.221 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -19.271 flat angles P-C4'-P energy: -14.092 tors. eta vs tors. theta energy: -21.098 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -290.139396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.139396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.018994 (E_RNA) where: Base-Base interactions energy: -213.563 where: short stacking energy: -96.981 Base-Backbone interact. energy: 0.236 local terms energy: -83.692465 where: bonds (distance) C4'-P energy: -7.160 bonds (distance) P-C4' energy: -28.367 flat angles C4'-P-C4' energy: -18.417 flat angles P-C4'-P energy: -10.891 tors. eta vs tors. theta energy: -18.858 Dist. restrs. and SS energy: 6.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -288.869922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.869922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.277088 (E_RNA) where: Base-Base interactions energy: -195.945 where: short stacking energy: -73.436 Base-Backbone interact. energy: -0.062 local terms energy: -93.269905 where: bonds (distance) C4'-P energy: -18.703 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -23.646 flat angles P-C4'-P energy: -14.538 tors. eta vs tors. theta energy: -13.917 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -380.442989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.442989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.547754 (E_RNA) where: Base-Base interactions energy: -259.079 where: short stacking energy: -117.033 Base-Backbone interact. energy: -0.360 local terms energy: -121.108610 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -16.008 tors. eta vs tors. theta energy: -28.480 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -377.768878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.768878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.802202 (E_RNA) where: Base-Base interactions energy: -253.604 where: short stacking energy: -100.862 Base-Backbone interact. energy: -0.498 local terms energy: -123.699976 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -25.850 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -24.365 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -372.595022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.595022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.745950 (E_RNA) where: Base-Base interactions energy: -251.964 where: short stacking energy: -111.727 Base-Backbone interact. energy: -0.249 local terms energy: -120.532685 where: bonds (distance) C4'-P energy: -25.561 bonds (distance) P-C4' energy: -29.249 flat angles C4'-P-C4' energy: -24.563 flat angles P-C4'-P energy: -15.063 tors. eta vs tors. theta energy: -26.096 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -339.593443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.593443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.930656 (E_RNA) where: Base-Base interactions energy: -220.388 where: short stacking energy: -92.092 Base-Backbone interact. energy: -0.712 local terms energy: -118.830371 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -29.613 flat angles C4'-P-C4' energy: -23.736 flat angles P-C4'-P energy: -16.579 tors. eta vs tors. theta energy: -24.682 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -341.635498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.635498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.837672 (E_RNA) where: Base-Base interactions energy: -238.424 where: short stacking energy: -103.426 Base-Backbone interact. energy: -0.382 local terms energy: -103.031926 where: bonds (distance) C4'-P energy: -22.448 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -24.682 flat angles P-C4'-P energy: -12.610 tors. eta vs tors. theta energy: -19.975 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -341.025915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.025915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.025915 (E_RNA) where: Base-Base interactions energy: -242.961 where: short stacking energy: -88.628 Base-Backbone interact. energy: -0.738 local terms energy: -97.326514 where: bonds (distance) C4'-P energy: -20.189 bonds (distance) P-C4' energy: -19.033 flat angles C4'-P-C4' energy: -21.093 flat angles P-C4'-P energy: -16.253 tors. eta vs tors. theta energy: -20.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -328.889371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.889371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.975291 (E_RNA) where: Base-Base interactions energy: -220.274 where: short stacking energy: -88.285 Base-Backbone interact. energy: 0.065 local terms energy: -108.766126 where: bonds (distance) C4'-P energy: -24.916 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -19.543 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -20.890 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -282.636177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.636177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.739056 (E_RNA) where: Base-Base interactions energy: -193.625 where: short stacking energy: -73.385 Base-Backbone interact. energy: 0.210 local terms energy: -95.324843 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -20.410 flat angles C4'-P-C4' energy: -21.914 flat angles P-C4'-P energy: -10.852 tors. eta vs tors. theta energy: -18.697 Dist. restrs. and SS energy: 6.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -327.902931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.902931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.111182 (E_RNA) where: Base-Base interactions energy: -225.528 where: short stacking energy: -87.349 Base-Backbone interact. energy: -1.321 local terms energy: -101.262873 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -21.087 flat angles C4'-P-C4' energy: -23.968 flat angles P-C4'-P energy: -16.034 tors. eta vs tors. theta energy: -17.793 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -279.821620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.821620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.765974 (E_RNA) where: Base-Base interactions energy: -194.862 where: short stacking energy: -84.472 Base-Backbone interact. energy: -0.709 local terms energy: -88.195456 where: bonds (distance) C4'-P energy: -14.751 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -18.880 flat angles P-C4'-P energy: -11.443 tors. eta vs tors. theta energy: -17.049 Dist. restrs. and SS energy: 3.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -389.055710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.055710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.081355 (E_RNA) where: Base-Base interactions energy: -269.480 where: short stacking energy: -115.896 Base-Backbone interact. energy: 3.772 local terms energy: -123.373074 where: bonds (distance) C4'-P energy: -29.600 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -24.832 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -22.810 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -374.483327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.483327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.684598 (E_RNA) where: Base-Base interactions energy: -255.476 where: short stacking energy: -117.701 Base-Backbone interact. energy: -1.453 local terms energy: -117.755981 where: bonds (distance) C4'-P energy: -19.840 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -27.584 flat angles P-C4'-P energy: -19.132 tors. eta vs tors. theta energy: -27.308 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -362.355475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.355475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.484500 (E_RNA) where: Base-Base interactions energy: -247.552 where: short stacking energy: -104.734 Base-Backbone interact. energy: -1.124 local terms energy: -113.808465 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -24.011 flat angles P-C4'-P energy: -17.213 tors. eta vs tors. theta energy: -27.637 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -355.036577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.036577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.115938 (E_RNA) where: Base-Base interactions energy: -234.249 where: short stacking energy: -105.718 Base-Backbone interact. energy: -0.630 local terms energy: -120.237370 where: bonds (distance) C4'-P energy: -27.371 bonds (distance) P-C4' energy: -23.040 flat angles C4'-P-C4' energy: -25.110 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -22.895 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -348.858386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.858386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.217443 (E_RNA) where: Base-Base interactions energy: -227.635 where: short stacking energy: -92.252 Base-Backbone interact. energy: -1.346 local terms energy: -120.235847 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -25.861 flat angles C4'-P-C4' energy: -25.383 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -25.145 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -325.004255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.004255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.187362 (E_RNA) where: Base-Base interactions energy: -227.986 where: short stacking energy: -99.451 Base-Backbone interact. energy: 0.761 local terms energy: -97.962225 where: bonds (distance) C4'-P energy: -19.474 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -18.952 flat angles P-C4'-P energy: -19.116 tors. eta vs tors. theta energy: -16.313 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -326.258042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.258042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.466193 (E_RNA) where: Base-Base interactions energy: -228.933 where: short stacking energy: -94.520 Base-Backbone interact. energy: -0.311 local terms energy: -97.222419 where: bonds (distance) C4'-P energy: -24.855 bonds (distance) P-C4' energy: -18.851 flat angles C4'-P-C4' energy: -26.053 flat angles P-C4'-P energy: -11.514 tors. eta vs tors. theta energy: -15.949 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -284.428673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.428673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.823232 (E_RNA) where: Base-Base interactions energy: -204.115 where: short stacking energy: -78.590 Base-Backbone interact. energy: 0.649 local terms energy: -87.357137 where: bonds (distance) C4'-P energy: -16.075 bonds (distance) P-C4' energy: -22.543 flat angles C4'-P-C4' energy: -16.105 flat angles P-C4'-P energy: -10.045 tors. eta vs tors. theta energy: -22.589 Dist. restrs. and SS energy: 6.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -315.743870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.743870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.818590 (E_RNA) where: Base-Base interactions energy: -216.598 where: short stacking energy: -78.206 Base-Backbone interact. energy: -0.718 local terms energy: -98.501856 where: bonds (distance) C4'-P energy: -18.786 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -26.958 flat angles P-C4'-P energy: -15.999 tors. eta vs tors. theta energy: -8.975 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -285.733325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.733325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.445427 (E_RNA) where: Base-Base interactions energy: -188.682 where: short stacking energy: -70.771 Base-Backbone interact. energy: -0.723 local terms energy: -101.040708 where: bonds (distance) C4'-P energy: -21.607 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -16.847 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -17.800 Dist. restrs. and SS energy: 4.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -395.070127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.070127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.244986 (E_RNA) where: Base-Base interactions energy: -269.985 where: short stacking energy: -108.280 Base-Backbone interact. energy: -0.890 local terms energy: -124.370350 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -27.321 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: -24.567 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -373.210205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.210205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.611108 (E_RNA) where: Base-Base interactions energy: -251.578 where: short stacking energy: -111.170 Base-Backbone interact. energy: -0.017 local terms energy: -122.016251 where: bonds (distance) C4'-P energy: -28.434 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -20.384 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -30.371 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -369.349602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.349602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.610881 (E_RNA) where: Base-Base interactions energy: -251.585 where: short stacking energy: -114.165 Base-Backbone interact. energy: -0.028 local terms energy: -117.998287 where: bonds (distance) C4'-P energy: -21.364 bonds (distance) P-C4' energy: -23.871 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -17.677 tors. eta vs tors. theta energy: -26.546 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -361.788689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.788689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.105463 (E_RNA) where: Base-Base interactions energy: -245.552 where: short stacking energy: -113.227 Base-Backbone interact. energy: -0.706 local terms energy: -115.847854 where: bonds (distance) C4'-P energy: -25.731 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -27.785 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: -19.476 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -360.077800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.077800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.151304 (E_RNA) where: Base-Base interactions energy: -252.309 where: short stacking energy: -106.996 Base-Backbone interact. energy: -1.736 local terms energy: -106.106504 where: bonds (distance) C4'-P energy: -23.321 bonds (distance) P-C4' energy: -22.275 flat angles C4'-P-C4' energy: -21.283 flat angles P-C4'-P energy: -14.965 tors. eta vs tors. theta energy: -24.263 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -332.670194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.670194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.868916 (E_RNA) where: Base-Base interactions energy: -232.988 where: short stacking energy: -103.270 Base-Backbone interact. energy: -0.416 local terms energy: -99.465155 where: bonds (distance) C4'-P energy: -17.141 bonds (distance) P-C4' energy: -22.908 flat angles C4'-P-C4' energy: -27.595 flat angles P-C4'-P energy: -16.589 tors. eta vs tors. theta energy: -15.232 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -339.950733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.950733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.115141 (E_RNA) where: Base-Base interactions energy: -232.316 where: short stacking energy: -94.363 Base-Backbone interact. energy: -0.513 local terms energy: -107.286773 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -24.737 flat angles C4'-P-C4' energy: -21.049 flat angles P-C4'-P energy: -13.590 tors. eta vs tors. theta energy: -20.678 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -353.711299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.711299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.785825 (E_RNA) where: Base-Base interactions energy: -241.522 where: short stacking energy: -87.384 Base-Backbone interact. energy: -1.306 local terms energy: -110.957433 where: bonds (distance) C4'-P energy: -21.442 bonds (distance) P-C4' energy: -22.723 flat angles C4'-P-C4' energy: -28.013 flat angles P-C4'-P energy: -18.034 tors. eta vs tors. theta energy: -20.746 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -294.927332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.927332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.076392 (E_RNA) where: Base-Base interactions energy: -204.473 where: short stacking energy: -83.894 Base-Backbone interact. energy: 0.284 local terms energy: -97.887859 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -17.266 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -19.176 Dist. restrs. and SS energy: 7.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -297.868600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.868600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.305361 (E_RNA) where: Base-Base interactions energy: -198.850 where: short stacking energy: -80.430 Base-Backbone interact. energy: -0.363 local terms energy: -99.092346 where: bonds (distance) C4'-P energy: -24.097 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -14.605 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -18.204 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -393.328269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.328269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.395295 (E_RNA) where: Base-Base interactions energy: -267.322 where: short stacking energy: -127.036 Base-Backbone interact. energy: -0.681 local terms energy: -125.391843 where: bonds (distance) C4'-P energy: -27.909 bonds (distance) P-C4' energy: -22.274 flat angles C4'-P-C4' energy: -24.500 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -28.632 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -396.380720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.380720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.543555 (E_RNA) where: Base-Base interactions energy: -271.563 where: short stacking energy: -116.248 Base-Backbone interact. energy: -1.255 local terms energy: -123.725127 where: bonds (distance) C4'-P energy: -24.706 bonds (distance) P-C4' energy: -32.197 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -18.159 tors. eta vs tors. theta energy: -20.026 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -370.870675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.870675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.022576 (E_RNA) where: Base-Base interactions energy: -247.602 where: short stacking energy: -107.724 Base-Backbone interact. energy: -1.019 local terms energy: -122.401808 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -25.289 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -26.986 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -342.997417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.997417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.092170 (E_RNA) where: Base-Base interactions energy: -240.821 where: short stacking energy: -104.755 Base-Backbone interact. energy: -0.183 local terms energy: -102.088744 where: bonds (distance) C4'-P energy: -18.131 bonds (distance) P-C4' energy: -29.979 flat angles C4'-P-C4' energy: -19.433 flat angles P-C4'-P energy: -14.844 tors. eta vs tors. theta energy: -19.702 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -350.861299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.861299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.968195 (E_RNA) where: Base-Base interactions energy: -234.734 where: short stacking energy: -107.334 Base-Backbone interact. energy: -0.670 local terms energy: -115.564325 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -25.909 flat angles C4'-P-C4' energy: -26.885 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -19.865 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -354.327240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.327240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.552720 (E_RNA) where: Base-Base interactions energy: -246.896 where: short stacking energy: -104.906 Base-Backbone interact. energy: -1.133 local terms energy: -106.523992 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -17.015 flat angles P-C4'-P energy: -12.742 tors. eta vs tors. theta energy: -28.380 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -340.507289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.507289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.518118 (E_RNA) where: Base-Base interactions energy: -224.178 where: short stacking energy: -88.142 Base-Backbone interact. energy: -0.373 local terms energy: -115.967663 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -22.374 flat angles C4'-P-C4' energy: -26.036 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -25.187 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -335.479220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.479220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.720152 (E_RNA) where: Base-Base interactions energy: -232.375 where: short stacking energy: -99.337 Base-Backbone interact. energy: -0.422 local terms energy: -102.922716 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -19.822 flat angles P-C4'-P energy: -11.877 tors. eta vs tors. theta energy: -21.855 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -314.218073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.218073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.862361 (E_RNA) where: Base-Base interactions energy: -209.258 where: short stacking energy: -91.654 Base-Backbone interact. energy: -0.461 local terms energy: -107.144044 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -22.314 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -21.139 Dist. restrs. and SS energy: 2.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -275.076794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.076794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.023978 (E_RNA) where: Base-Base interactions energy: -203.919 where: short stacking energy: -91.688 Base-Backbone interact. energy: -0.341 local terms energy: -76.764043 where: bonds (distance) C4'-P energy: -11.304 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -15.891 flat angles P-C4'-P energy: -6.527 tors. eta vs tors. theta energy: -18.884 Dist. restrs. and SS energy: 5.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -392.782195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.782195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.828555 (E_RNA) where: Base-Base interactions energy: -262.965 where: short stacking energy: -123.379 Base-Backbone interact. energy: -1.604 local terms energy: -128.259345 where: bonds (distance) C4'-P energy: -27.206 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -25.191 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -29.979 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -383.860821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.860821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.884211 (E_RNA) where: Base-Base interactions energy: -260.969 where: short stacking energy: -109.153 Base-Backbone interact. energy: 0.057 local terms energy: -122.971776 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -25.108 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -25.700 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -376.782325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.782325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.957078 (E_RNA) where: Base-Base interactions energy: -254.990 where: short stacking energy: -105.743 Base-Backbone interact. energy: -1.854 local terms energy: -120.113542 where: bonds (distance) C4'-P energy: -24.617 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -27.216 flat angles P-C4'-P energy: -18.815 tors. eta vs tors. theta energy: -24.113 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -338.668220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.668220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.668220 (E_RNA) where: Base-Base interactions energy: -233.269 where: short stacking energy: -90.132 Base-Backbone interact. energy: -0.493 local terms energy: -104.905680 where: bonds (distance) C4'-P energy: -18.267 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -25.069 flat angles P-C4'-P energy: -17.155 tors. eta vs tors. theta energy: -20.223 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -346.665599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.665599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.824787 (E_RNA) where: Base-Base interactions energy: -230.345 where: short stacking energy: -102.659 Base-Backbone interact. energy: 0.183 local terms energy: -116.662421 where: bonds (distance) C4'-P energy: -20.978 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -26.295 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -27.242 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -336.346122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.346122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.683778 (E_RNA) where: Base-Base interactions energy: -230.570 where: short stacking energy: -97.085 Base-Backbone interact. energy: -0.118 local terms energy: -105.995817 where: bonds (distance) C4'-P energy: -21.651 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -24.450 flat angles P-C4'-P energy: -12.725 tors. eta vs tors. theta energy: -22.454 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -319.423131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.423131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.639338 (E_RNA) where: Base-Base interactions energy: -233.190 where: short stacking energy: -91.541 Base-Backbone interact. energy: -0.764 local terms energy: -85.685234 where: bonds (distance) C4'-P energy: -17.647 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -23.206 flat angles P-C4'-P energy: -4.302 tors. eta vs tors. theta energy: -19.063 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -316.979782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.979782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.309019 (E_RNA) where: Base-Base interactions energy: -220.190 where: short stacking energy: -93.331 Base-Backbone interact. energy: -0.156 local terms energy: -98.029068 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -24.236 flat angles C4'-P-C4' energy: -18.675 flat angles P-C4'-P energy: -14.807 tors. eta vs tors. theta energy: -20.160 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.066 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -305.077440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.077440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.288677 (E_RNA) where: Base-Base interactions energy: -209.239 where: short stacking energy: -80.692 Base-Backbone interact. energy: -0.304 local terms energy: -95.746023 where: bonds (distance) C4'-P energy: -12.073 bonds (distance) P-C4' energy: -28.986 flat angles C4'-P-C4' energy: -20.052 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -11.810 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -279.888017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.888017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.277291 (E_RNA) where: Base-Base interactions energy: -197.139 where: short stacking energy: -81.008 Base-Backbone interact. energy: 0.308 local terms energy: -88.446441 where: bonds (distance) C4'-P energy: -19.806 bonds (distance) P-C4' energy: -21.266 flat angles C4'-P-C4' energy: -17.299 flat angles P-C4'-P energy: -11.517 tors. eta vs tors. theta energy: -18.558 Dist. restrs. and SS energy: 5.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -400.408686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.408686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.479614 (E_RNA) where: Base-Base interactions energy: -271.625 where: short stacking energy: -129.964 Base-Backbone interact. energy: -0.541 local terms energy: -128.313552 where: bonds (distance) C4'-P energy: -23.356 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -16.326 tors. eta vs tors. theta energy: -35.173 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -393.712765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.712765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.761278 (E_RNA) where: Base-Base interactions energy: -274.794 where: short stacking energy: -124.361 Base-Backbone interact. energy: -0.753 local terms energy: -118.213784 where: bonds (distance) C4'-P energy: -23.691 bonds (distance) P-C4' energy: -28.647 flat angles C4'-P-C4' energy: -19.905 flat angles P-C4'-P energy: -16.620 tors. eta vs tors. theta energy: -29.351 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -374.113939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.113939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.287454 (E_RNA) where: Base-Base interactions energy: -265.236 where: short stacking energy: -115.470 Base-Backbone interact. energy: -0.529 local terms energy: -108.522244 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -26.319 flat angles C4'-P-C4' energy: -20.324 flat angles P-C4'-P energy: -16.386 tors. eta vs tors. theta energy: -17.325 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -344.463117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.463117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.521221 (E_RNA) where: Base-Base interactions energy: -239.905 where: short stacking energy: -96.847 Base-Backbone interact. energy: 0.888 local terms energy: -105.504427 where: bonds (distance) C4'-P energy: -20.461 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -19.321 flat angles P-C4'-P energy: -14.903 tors. eta vs tors. theta energy: -21.518 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -341.335737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.335737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.391487 (E_RNA) where: Base-Base interactions energy: -233.653 where: short stacking energy: -100.654 Base-Backbone interact. energy: -0.692 local terms energy: -107.045698 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -19.429 flat angles C4'-P-C4' energy: -23.640 flat angles P-C4'-P energy: -14.172 tors. eta vs tors. theta energy: -23.110 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -355.618475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.618475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.721921 (E_RNA) where: Base-Base interactions energy: -242.484 where: short stacking energy: -104.148 Base-Backbone interact. energy: -0.503 local terms energy: -112.735075 where: bonds (distance) C4'-P energy: -21.371 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -20.756 flat angles P-C4'-P energy: -18.278 tors. eta vs tors. theta energy: -26.204 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -324.839064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.839064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.981308 (E_RNA) where: Base-Base interactions energy: -236.844 where: short stacking energy: -99.136 Base-Backbone interact. energy: -0.115 local terms energy: -89.421163 where: bonds (distance) C4'-P energy: -16.284 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -14.802 flat angles P-C4'-P energy: -14.580 tors. eta vs tors. theta energy: -18.772 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.399 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -316.805910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.805910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.940094 (E_RNA) where: Base-Base interactions energy: -221.569 where: short stacking energy: -89.497 Base-Backbone interact. energy: -0.774 local terms energy: -94.596643 where: bonds (distance) C4'-P energy: -22.991 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -16.648 flat angles P-C4'-P energy: -8.796 tors. eta vs tors. theta energy: -20.547 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -292.392967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.392967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.901313 (E_RNA) where: Base-Base interactions energy: -201.943 where: short stacking energy: -86.622 Base-Backbone interact. energy: -0.467 local terms energy: -96.491418 where: bonds (distance) C4'-P energy: -17.837 bonds (distance) P-C4' energy: -18.639 flat angles C4'-P-C4' energy: -20.622 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -16.887 Dist. restrs. and SS energy: 6.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -304.204203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.204203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.552612 (E_RNA) where: Base-Base interactions energy: -214.908 where: short stacking energy: -84.151 Base-Backbone interact. energy: -0.677 local terms energy: -88.967546 where: bonds (distance) C4'-P energy: -15.503 bonds (distance) P-C4' energy: -20.382 flat angles C4'-P-C4' energy: -22.939 flat angles P-C4'-P energy: -14.287 tors. eta vs tors. theta energy: -15.856 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -390.090186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.090186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.532919 (E_RNA) where: Base-Base interactions energy: -263.982 where: short stacking energy: -133.321 Base-Backbone interact. energy: -0.087 local terms energy: -126.463828 where: bonds (distance) C4'-P energy: -20.444 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -34.675 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -394.255715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.255715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.277260 (E_RNA) where: Base-Base interactions energy: -272.958 where: short stacking energy: -122.764 Base-Backbone interact. energy: -1.499 local terms energy: -119.820460 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -23.825 flat angles C4'-P-C4' energy: -23.930 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: -31.796 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -372.189382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.189382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.436883 (E_RNA) where: Base-Base interactions energy: -263.920 where: short stacking energy: -111.881 Base-Backbone interact. energy: -0.817 local terms energy: -107.699614 where: bonds (distance) C4'-P energy: -23.533 bonds (distance) P-C4' energy: -22.246 flat angles C4'-P-C4' energy: -23.890 flat angles P-C4'-P energy: -16.656 tors. eta vs tors. theta energy: -21.375 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -368.359158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.359158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.501350 (E_RNA) where: Base-Base interactions energy: -253.901 where: short stacking energy: -112.420 Base-Backbone interact. energy: -0.595 local terms energy: -114.004800 where: bonds (distance) C4'-P energy: -27.147 bonds (distance) P-C4' energy: -27.383 flat angles C4'-P-C4' energy: -21.636 flat angles P-C4'-P energy: -13.940 tors. eta vs tors. theta energy: -23.898 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -341.065252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.065252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.149288 (E_RNA) where: Base-Base interactions energy: -241.697 where: short stacking energy: -99.570 Base-Backbone interact. energy: -0.252 local terms energy: -99.200124 where: bonds (distance) C4'-P energy: -15.991 bonds (distance) P-C4' energy: -21.809 flat angles C4'-P-C4' energy: -25.626 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -17.208 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -341.961087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.961087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.553367 (E_RNA) where: Base-Base interactions energy: -237.844 where: short stacking energy: -105.737 Base-Backbone interact. energy: 0.396 local terms energy: -105.105492 where: bonds (distance) C4'-P energy: -16.654 bonds (distance) P-C4' energy: -17.855 flat angles C4'-P-C4' energy: -25.422 flat angles P-C4'-P energy: -18.369 tors. eta vs tors. theta energy: -26.806 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -346.004513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.004513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.056652 (E_RNA) where: Base-Base interactions energy: -234.969 where: short stacking energy: -107.990 Base-Backbone interact. energy: -0.434 local terms energy: -111.653399 where: bonds (distance) C4'-P energy: -21.624 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -26.639 flat angles P-C4'-P energy: -12.832 tors. eta vs tors. theta energy: -25.187 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -331.108228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.108228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.321322 (E_RNA) where: Base-Base interactions energy: -224.701 where: short stacking energy: -95.975 Base-Backbone interact. energy: -2.123 local terms energy: -104.497426 where: bonds (distance) C4'-P energy: -19.892 bonds (distance) P-C4' energy: -24.739 flat angles C4'-P-C4' energy: -20.985 flat angles P-C4'-P energy: -16.058 tors. eta vs tors. theta energy: -22.823 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -273.670812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.670812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.719192 (E_RNA) where: Base-Base interactions energy: -197.316 where: short stacking energy: -89.486 Base-Backbone interact. energy: -0.667 local terms energy: -81.736062 where: bonds (distance) C4'-P energy: -15.611 bonds (distance) P-C4' energy: -12.125 flat angles C4'-P-C4' energy: -18.689 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: -17.087 Dist. restrs. and SS energy: 6.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -331.513734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.513734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.712674 (E_RNA) where: Base-Base interactions energy: -225.840 where: short stacking energy: -79.711 Base-Backbone interact. energy: -0.699 local terms energy: -105.173713 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -26.108 flat angles P-C4'-P energy: -14.632 tors. eta vs tors. theta energy: -14.878 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -398.450277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.450277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.460435 (E_RNA) where: Base-Base interactions energy: -266.141 where: short stacking energy: -124.754 Base-Backbone interact. energy: -0.265 local terms energy: -132.054470 where: bonds (distance) C4'-P energy: -26.096 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -25.759 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -33.441 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -384.001588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.001588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.001588 (E_RNA) where: Base-Base interactions energy: -263.769 where: short stacking energy: -121.225 Base-Backbone interact. energy: -1.506 local terms energy: -118.726648 where: bonds (distance) C4'-P energy: -23.251 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -27.365 flat angles P-C4'-P energy: -13.010 tors. eta vs tors. theta energy: -31.698 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -379.981295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.981295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.136238 (E_RNA) where: Base-Base interactions energy: -251.407 where: short stacking energy: -114.770 Base-Backbone interact. energy: -0.087 local terms energy: -128.642820 where: bonds (distance) C4'-P energy: -21.409 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -27.051 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -360.832545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.832545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.002961 (E_RNA) where: Base-Base interactions energy: -248.821 where: short stacking energy: -95.936 Base-Backbone interact. energy: -1.108 local terms energy: -111.073594 where: bonds (distance) C4'-P energy: -23.368 bonds (distance) P-C4' energy: -20.623 flat angles C4'-P-C4' energy: -27.096 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -19.201 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -339.757264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.757264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.877192 (E_RNA) where: Base-Base interactions energy: -234.827 where: short stacking energy: -100.811 Base-Backbone interact. energy: -0.680 local terms energy: -104.955299 where: bonds (distance) C4'-P energy: -18.714 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -21.836 flat angles P-C4'-P energy: -14.204 tors. eta vs tors. theta energy: -27.690 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -328.527119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.527119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.759939 (E_RNA) where: Base-Base interactions energy: -228.515 where: short stacking energy: -95.214 Base-Backbone interact. energy: -0.396 local terms energy: -99.848947 where: bonds (distance) C4'-P energy: -20.429 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -24.992 flat angles P-C4'-P energy: -12.218 tors. eta vs tors. theta energy: -17.296 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -351.556516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.556516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.724992 (E_RNA) where: Base-Base interactions energy: -249.938 where: short stacking energy: -100.988 Base-Backbone interact. energy: -1.112 local terms energy: -100.675963 where: bonds (distance) C4'-P energy: -19.696 bonds (distance) P-C4' energy: -29.532 flat angles C4'-P-C4' energy: -15.594 flat angles P-C4'-P energy: -14.705 tors. eta vs tors. theta energy: -21.149 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -332.784000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.784000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.246512 (E_RNA) where: Base-Base interactions energy: -226.578 where: short stacking energy: -101.431 Base-Backbone interact. energy: -0.051 local terms energy: -106.618341 where: bonds (distance) C4'-P energy: -20.231 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -28.217 flat angles P-C4'-P energy: -11.574 tors. eta vs tors. theta energy: -25.153 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -317.705626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.705626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.793328 (E_RNA) where: Base-Base interactions energy: -219.323 where: short stacking energy: -82.988 Base-Backbone interact. energy: 1.727 local terms energy: -100.197158 where: bonds (distance) C4'-P energy: -21.019 bonds (distance) P-C4' energy: -29.549 flat angles C4'-P-C4' energy: -23.730 flat angles P-C4'-P energy: -8.586 tors. eta vs tors. theta energy: -17.314 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -266.790478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.790478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.013681 (E_RNA) where: Base-Base interactions energy: -184.818 where: short stacking energy: -74.355 Base-Backbone interact. energy: -0.723 local terms energy: -87.472416 where: bonds (distance) C4'-P energy: -16.771 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -22.734 flat angles P-C4'-P energy: -15.862 tors. eta vs tors. theta energy: -14.357 Dist. restrs. and SS energy: 6.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -389.328139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.328139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.546433 (E_RNA) where: Base-Base interactions energy: -260.428 where: short stacking energy: -121.019 Base-Backbone interact. energy: -0.054 local terms energy: -129.065185 where: bonds (distance) C4'-P energy: -21.346 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -28.313 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -371.967801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.967801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.973565 (E_RNA) where: Base-Base interactions energy: -253.431 where: short stacking energy: -117.414 Base-Backbone interact. energy: -0.754 local terms energy: -117.788619 where: bonds (distance) C4'-P energy: -24.100 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -17.452 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -27.552 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -356.648354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.648354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.922352 (E_RNA) where: Base-Base interactions energy: -236.447 where: short stacking energy: -105.355 Base-Backbone interact. energy: -0.270 local terms energy: -120.206200 where: bonds (distance) C4'-P energy: -25.255 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -25.217 flat angles P-C4'-P energy: -14.320 tors. eta vs tors. theta energy: -29.544 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -362.822233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.822233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.941831 (E_RNA) where: Base-Base interactions energy: -253.471 where: short stacking energy: -105.864 Base-Backbone interact. energy: 1.798 local terms energy: -112.417703 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -24.050 flat angles P-C4'-P energy: -15.405 tors. eta vs tors. theta energy: -23.051 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.149 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -353.959116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.959116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.292203 (E_RNA) where: Base-Base interactions energy: -235.360 where: short stacking energy: -96.517 Base-Backbone interact. energy: -1.805 local terms energy: -117.127099 where: bonds (distance) C4'-P energy: -29.723 bonds (distance) P-C4' energy: -21.910 flat angles C4'-P-C4' energy: -27.872 flat angles P-C4'-P energy: -16.977 tors. eta vs tors. theta energy: -20.646 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -325.491267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.491267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.613012 (E_RNA) where: Base-Base interactions energy: -229.087 where: short stacking energy: -85.023 Base-Backbone interact. energy: -0.055 local terms energy: -96.470276 where: bonds (distance) C4'-P energy: -16.975 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -26.882 flat angles P-C4'-P energy: -16.131 tors. eta vs tors. theta energy: -15.672 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -348.911475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.911475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.140744 (E_RNA) where: Base-Base interactions energy: -232.836 where: short stacking energy: -99.622 Base-Backbone interact. energy: -0.107 local terms energy: -116.197634 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -24.978 flat angles P-C4'-P energy: -11.893 tors. eta vs tors. theta energy: -28.328 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -318.239757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.239757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.355092 (E_RNA) where: Base-Base interactions energy: -225.989 where: short stacking energy: -96.480 Base-Backbone interact. energy: -0.326 local terms energy: -92.039713 where: bonds (distance) C4'-P energy: -17.654 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -20.527 flat angles P-C4'-P energy: -13.155 tors. eta vs tors. theta energy: -16.626 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -325.369069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.369069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.417381 (E_RNA) where: Base-Base interactions energy: -222.560 where: short stacking energy: -89.825 Base-Backbone interact. energy: -1.125 local terms energy: -101.732012 where: bonds (distance) C4'-P energy: -24.075 bonds (distance) P-C4' energy: -24.108 flat angles C4'-P-C4' energy: -20.260 flat angles P-C4'-P energy: -11.137 tors. eta vs tors. theta energy: -22.152 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -262.256518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.256518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.215310 (E_RNA) where: Base-Base interactions energy: -186.458 where: short stacking energy: -80.287 Base-Backbone interact. energy: -1.382 local terms energy: -82.375317 where: bonds (distance) C4'-P energy: -14.929 bonds (distance) P-C4' energy: -19.001 flat angles C4'-P-C4' energy: -20.412 flat angles P-C4'-P energy: -12.568 tors. eta vs tors. theta energy: -15.466 Dist. restrs. and SS energy: 7.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -387.589500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.589500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.785859 (E_RNA) where: Base-Base interactions energy: -261.603 where: short stacking energy: -115.861 Base-Backbone interact. energy: -0.028 local terms energy: -126.154330 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -27.240 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: -29.445 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -384.536256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.536256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.673157 (E_RNA) where: Base-Base interactions energy: -262.604 where: short stacking energy: -119.720 Base-Backbone interact. energy: -1.059 local terms energy: -121.009715 where: bonds (distance) C4'-P energy: -25.914 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -28.689 flat angles P-C4'-P energy: -13.746 tors. eta vs tors. theta energy: -24.851 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -359.152993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.152993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.494985 (E_RNA) where: Base-Base interactions energy: -235.155 where: short stacking energy: -102.242 Base-Backbone interact. energy: -1.522 local terms energy: -122.818579 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -27.615 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: -22.449 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -349.655334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.655334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.964508 (E_RNA) where: Base-Base interactions energy: -242.475 where: short stacking energy: -107.760 Base-Backbone interact. energy: 2.633 local terms energy: -110.123217 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -19.291 flat angles C4'-P-C4' energy: -22.747 flat angles P-C4'-P energy: -18.932 tors. eta vs tors. theta energy: -27.256 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -380.537953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.537953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.871599 (E_RNA) where: Base-Base interactions energy: -260.434 where: short stacking energy: -108.502 Base-Backbone interact. energy: -1.158 local terms energy: -119.279494 where: bonds (distance) C4'-P energy: -22.017 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -24.372 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -338.632194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.632194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.795839 (E_RNA) where: Base-Base interactions energy: -232.694 where: short stacking energy: -85.778 Base-Backbone interact. energy: -0.475 local terms energy: -105.626986 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -25.676 flat angles P-C4'-P energy: -16.745 tors. eta vs tors. theta energy: -14.195 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -325.771430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.771430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.091841 (E_RNA) where: Base-Base interactions energy: -229.696 where: short stacking energy: -90.694 Base-Backbone interact. energy: -0.859 local terms energy: -95.536803 where: bonds (distance) C4'-P energy: -17.743 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -23.748 flat angles P-C4'-P energy: -8.162 tors. eta vs tors. theta energy: -21.291 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -332.935567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.935567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.984662 (E_RNA) where: Base-Base interactions energy: -223.736 where: short stacking energy: -90.897 Base-Backbone interact. energy: -0.790 local terms energy: -108.459115 where: bonds (distance) C4'-P energy: -22.257 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -27.392 flat angles P-C4'-P energy: -13.616 tors. eta vs tors. theta energy: -21.425 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -326.771735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.771735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.902251 (E_RNA) where: Base-Base interactions energy: -226.343 where: short stacking energy: -94.449 Base-Backbone interact. energy: -0.233 local terms energy: -100.325662 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -20.858 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -20.389 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -258.484376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.484376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.050309 (E_RNA) where: Base-Base interactions energy: -181.475 where: short stacking energy: -80.502 Base-Backbone interact. energy: -0.369 local terms energy: -83.206240 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -17.192 flat angles P-C4'-P energy: -8.324 tors. eta vs tors. theta energy: -10.922 Dist. restrs. and SS energy: 6.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -394.367925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.367925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.390550 (E_RNA) where: Base-Base interactions energy: -268.880 where: short stacking energy: -121.827 Base-Backbone interact. energy: -0.151 local terms energy: -125.359009 where: bonds (distance) C4'-P energy: -26.443 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -26.941 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -28.646 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -358.877357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.877357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.060319 (E_RNA) where: Base-Base interactions energy: -251.542 where: short stacking energy: -110.118 Base-Backbone interact. energy: -0.277 local terms energy: -107.240845 where: bonds (distance) C4'-P energy: -23.011 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -17.329 flat angles P-C4'-P energy: -17.454 tors. eta vs tors. theta energy: -24.495 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -360.443001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.443001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.488701 (E_RNA) where: Base-Base interactions energy: -252.208 where: short stacking energy: -104.062 Base-Backbone interact. energy: -1.153 local terms energy: -107.127294 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -17.501 flat angles C4'-P-C4' energy: -24.036 flat angles P-C4'-P energy: -16.919 tors. eta vs tors. theta energy: -20.188 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -351.735931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.735931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.787316 (E_RNA) where: Base-Base interactions energy: -240.194 where: short stacking energy: -96.606 Base-Backbone interact. energy: -1.068 local terms energy: -110.525491 where: bonds (distance) C4'-P energy: -20.059 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -23.883 flat angles P-C4'-P energy: -13.818 tors. eta vs tors. theta energy: -23.799 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -337.912954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.912954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.036604 (E_RNA) where: Base-Base interactions energy: -232.249 where: short stacking energy: -102.715 Base-Backbone interact. energy: -0.157 local terms energy: -105.631127 where: bonds (distance) C4'-P energy: -19.944 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -26.490 flat angles P-C4'-P energy: -12.012 tors. eta vs tors. theta energy: -24.561 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -343.916173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.916173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.946470 (E_RNA) where: Base-Base interactions energy: -238.656 where: short stacking energy: -98.129 Base-Backbone interact. energy: -0.147 local terms energy: -105.143604 where: bonds (distance) C4'-P energy: -20.769 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -22.099 flat angles P-C4'-P energy: -12.998 tors. eta vs tors. theta energy: -25.526 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -332.149388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.149388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.345909 (E_RNA) where: Base-Base interactions energy: -227.696 where: short stacking energy: -84.505 Base-Backbone interact. energy: -0.105 local terms energy: -104.544844 where: bonds (distance) C4'-P energy: -16.647 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -22.664 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -17.745 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -346.659368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.659368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.226225 (E_RNA) where: Base-Base interactions energy: -243.578 where: short stacking energy: -106.818 Base-Backbone interact. energy: -0.004 local terms energy: -103.644286 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -14.803 flat angles C4'-P-C4' energy: -24.677 flat angles P-C4'-P energy: -16.144 tors. eta vs tors. theta energy: -27.999 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -296.495390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.495390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.622393 (E_RNA) where: Base-Base interactions energy: -210.822 where: short stacking energy: -81.430 Base-Backbone interact. energy: 2.746 local terms energy: -88.546457 where: bonds (distance) C4'-P energy: -11.092 bonds (distance) P-C4' energy: -20.939 flat angles C4'-P-C4' energy: -20.503 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -18.812 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -260.931153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.931153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.165206 (E_RNA) where: Base-Base interactions energy: -189.310 where: short stacking energy: -76.868 Base-Backbone interact. energy: -0.456 local terms energy: -76.398923 where: bonds (distance) C4'-P energy: -19.056 bonds (distance) P-C4' energy: -18.703 flat angles C4'-P-C4' energy: -20.034 flat angles P-C4'-P energy: -6.807 tors. eta vs tors. theta energy: -11.799 Dist. restrs. and SS energy: 5.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -392.150234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.150234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.503564 (E_RNA) where: Base-Base interactions energy: -262.740 where: short stacking energy: -125.232 Base-Backbone interact. energy: -0.075 local terms energy: -129.687866 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -27.649 flat angles P-C4'-P energy: -17.937 tors. eta vs tors. theta energy: -30.436 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -371.018300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.018300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.037922 (E_RNA) where: Base-Base interactions energy: -258.706 where: short stacking energy: -117.340 Base-Backbone interact. energy: 0.169 local terms energy: -112.500418 where: bonds (distance) C4'-P energy: -24.788 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -24.908 flat angles P-C4'-P energy: -11.949 tors. eta vs tors. theta energy: -23.132 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -366.530632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.530632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.840177 (E_RNA) where: Base-Base interactions energy: -248.436 where: short stacking energy: -114.373 Base-Backbone interact. energy: -0.433 local terms energy: -117.971241 where: bonds (distance) C4'-P energy: -18.393 bonds (distance) P-C4' energy: -23.330 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -17.208 tors. eta vs tors. theta energy: -31.810 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -348.534791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.534791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.630425 (E_RNA) where: Base-Base interactions energy: -243.101 where: short stacking energy: -97.727 Base-Backbone interact. energy: 0.295 local terms energy: -105.823821 where: bonds (distance) C4'-P energy: -19.642 bonds (distance) P-C4' energy: -29.120 flat angles C4'-P-C4' energy: -26.695 flat angles P-C4'-P energy: -9.030 tors. eta vs tors. theta energy: -21.337 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -344.880887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.880887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.153717 (E_RNA) where: Base-Base interactions energy: -231.070 where: short stacking energy: -92.110 Base-Backbone interact. energy: 0.717 local terms energy: -114.800271 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -18.811 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -24.968 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -357.741400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.741400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.889483 (E_RNA) where: Base-Base interactions energy: -242.310 where: short stacking energy: -104.194 Base-Backbone interact. energy: -0.087 local terms energy: -115.492511 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -25.653 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -25.933 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -344.768533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.768533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.842080 (E_RNA) where: Base-Base interactions energy: -233.434 where: short stacking energy: -102.143 Base-Backbone interact. energy: 0.794 local terms energy: -112.202601 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -25.313 flat angles P-C4'-P energy: -12.669 tors. eta vs tors. theta energy: -25.334 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -339.197460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.197460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.738007 (E_RNA) where: Base-Base interactions energy: -228.672 where: short stacking energy: -100.324 Base-Backbone interact. energy: -0.324 local terms energy: -110.741210 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -23.977 flat angles P-C4'-P energy: -15.958 tors. eta vs tors. theta energy: -22.702 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -304.296789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.296789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.620528 (E_RNA) where: Base-Base interactions energy: -206.989 where: short stacking energy: -77.548 Base-Backbone interact. energy: -0.967 local terms energy: -96.664298 where: bonds (distance) C4'-P energy: -15.342 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -26.020 flat angles P-C4'-P energy: -13.321 tors. eta vs tors. theta energy: -18.196 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -256.392670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.392670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.757894 (E_RNA) where: Base-Base interactions energy: -172.645 where: short stacking energy: -74.222 Base-Backbone interact. energy: -1.348 local terms energy: -88.765335 where: bonds (distance) C4'-P energy: -15.604 bonds (distance) P-C4' energy: -23.712 flat angles C4'-P-C4' energy: -27.278 flat angles P-C4'-P energy: -8.947 tors. eta vs tors. theta energy: -13.225 Dist. restrs. and SS energy: 6.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -400.776703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.776703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.887863 (E_RNA) where: Base-Base interactions energy: -267.329 where: short stacking energy: -125.531 Base-Backbone interact. energy: -0.023 local terms energy: -133.536361 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -19.098 tors. eta vs tors. theta energy: -32.282 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -377.537078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.537078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.658232 (E_RNA) where: Base-Base interactions energy: -259.132 where: short stacking energy: -111.396 Base-Backbone interact. energy: -0.523 local terms energy: -118.002704 where: bonds (distance) C4'-P energy: -17.110 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -26.406 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -358.089365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.089365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.144356 (E_RNA) where: Base-Base interactions energy: -242.700 where: short stacking energy: -98.662 Base-Backbone interact. energy: -0.243 local terms energy: -115.201658 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -21.082 flat angles C4'-P-C4' energy: -24.741 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -24.717 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -366.762265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.762265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.361136 (E_RNA) where: Base-Base interactions energy: -248.761 where: short stacking energy: -112.651 Base-Backbone interact. energy: 0.259 local terms energy: -118.859408 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -25.267 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: -27.228 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -374.623343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.623343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.034707 (E_RNA) where: Base-Base interactions energy: -250.358 where: short stacking energy: -105.488 Base-Backbone interact. energy: -1.738 local terms energy: -122.938894 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -27.580 flat angles P-C4'-P energy: -15.569 tors. eta vs tors. theta energy: -26.433 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -336.677276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.677276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.903073 (E_RNA) where: Base-Base interactions energy: -230.418 where: short stacking energy: -98.485 Base-Backbone interact. energy: -0.402 local terms energy: -106.082930 where: bonds (distance) C4'-P energy: -14.476 bonds (distance) P-C4' energy: -29.501 flat angles C4'-P-C4' energy: -25.581 flat angles P-C4'-P energy: -10.837 tors. eta vs tors. theta energy: -25.688 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -336.267846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.267846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.329565 (E_RNA) where: Base-Base interactions energy: -226.518 where: short stacking energy: -88.345 Base-Backbone interact. energy: -0.710 local terms energy: -109.101119 where: bonds (distance) C4'-P energy: -24.911 bonds (distance) P-C4' energy: -24.211 flat angles C4'-P-C4' energy: -25.338 flat angles P-C4'-P energy: -15.751 tors. eta vs tors. theta energy: -18.890 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -316.831570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.831570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.970938 (E_RNA) where: Base-Base interactions energy: -223.959 where: short stacking energy: -91.455 Base-Backbone interact. energy: 1.588 local terms energy: -94.599361 where: bonds (distance) C4'-P energy: -18.929 bonds (distance) P-C4' energy: -20.627 flat angles C4'-P-C4' energy: -23.915 flat angles P-C4'-P energy: -10.543 tors. eta vs tors. theta energy: -20.585 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -327.952210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.952210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.079438 (E_RNA) where: Base-Base interactions energy: -233.021 where: short stacking energy: -94.053 Base-Backbone interact. energy: -1.127 local terms energy: -93.931511 where: bonds (distance) C4'-P energy: -12.615 bonds (distance) P-C4' energy: -15.075 flat angles C4'-P-C4' energy: -27.965 flat angles P-C4'-P energy: -16.430 tors. eta vs tors. theta energy: -21.847 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -269.740353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.740353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.053084 (E_RNA) where: Base-Base interactions energy: -174.667 where: short stacking energy: -71.312 Base-Backbone interact. energy: -0.451 local terms energy: -102.935058 where: bonds (distance) C4'-P energy: -23.331 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -21.633 flat angles P-C4'-P energy: -17.705 tors. eta vs tors. theta energy: -13.114 Dist. restrs. and SS energy: 8.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -391.015767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.015767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.022080 (E_RNA) where: Base-Base interactions energy: -259.915 where: short stacking energy: -116.842 Base-Backbone interact. energy: -0.594 local terms energy: -130.512891 where: bonds (distance) C4'-P energy: -22.930 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -26.888 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -31.089 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -395.830463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.830463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.901999 (E_RNA) where: Base-Base interactions energy: -263.923 where: short stacking energy: -119.315 Base-Backbone interact. energy: -2.021 local terms energy: -129.957703 where: bonds (distance) C4'-P energy: -27.639 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -26.280 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -383.403539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.403539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.433488 (E_RNA) where: Base-Base interactions energy: -259.892 where: short stacking energy: -115.397 Base-Backbone interact. energy: -0.908 local terms energy: -122.634182 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -25.968 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -29.727 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -352.517986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.517986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.724379 (E_RNA) where: Base-Base interactions energy: -250.627 where: short stacking energy: -109.486 Base-Backbone interact. energy: -0.163 local terms energy: -101.934270 where: bonds (distance) C4'-P energy: -20.708 bonds (distance) P-C4' energy: -30.459 flat angles C4'-P-C4' energy: -19.296 flat angles P-C4'-P energy: -8.137 tors. eta vs tors. theta energy: -23.335 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -342.722540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.722540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.523624 (E_RNA) where: Base-Base interactions energy: -224.988 where: short stacking energy: -91.544 Base-Backbone interact. energy: -0.366 local terms energy: -118.169664 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -28.055 flat angles P-C4'-P energy: -16.546 tors. eta vs tors. theta energy: -23.717 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -358.414727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.414727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.739885 (E_RNA) where: Base-Base interactions energy: -252.736 where: short stacking energy: -102.557 Base-Backbone interact. energy: -1.662 local terms energy: -104.342676 where: bonds (distance) C4'-P energy: -21.512 bonds (distance) P-C4' energy: -22.258 flat angles C4'-P-C4' energy: -16.380 flat angles P-C4'-P energy: -18.079 tors. eta vs tors. theta energy: -26.114 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -329.870286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.870286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.180845 (E_RNA) where: Base-Base interactions energy: -227.469 where: short stacking energy: -91.527 Base-Backbone interact. energy: -1.140 local terms energy: -101.572108 where: bonds (distance) C4'-P energy: -20.183 bonds (distance) P-C4' energy: -20.395 flat angles C4'-P-C4' energy: -24.695 flat angles P-C4'-P energy: -7.512 tors. eta vs tors. theta energy: -28.788 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -343.870007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.870007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.179475 (E_RNA) where: Base-Base interactions energy: -228.347 where: short stacking energy: -99.966 Base-Backbone interact. energy: 1.529 local terms energy: -117.361934 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -24.115 flat angles P-C4'-P energy: -14.045 tors. eta vs tors. theta energy: -27.281 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -322.454011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.454011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.016907 (E_RNA) where: Base-Base interactions energy: -221.632 where: short stacking energy: -88.982 Base-Backbone interact. energy: -0.533 local terms energy: -100.852140 where: bonds (distance) C4'-P energy: -17.149 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -25.063 flat angles P-C4'-P energy: -12.902 tors. eta vs tors. theta energy: -21.674 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -266.812074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.812074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.092305 (E_RNA) where: Base-Base interactions energy: -189.835 where: short stacking energy: -76.862 Base-Backbone interact. energy: 0.924 local terms energy: -86.181491 where: bonds (distance) C4'-P energy: -17.537 bonds (distance) P-C4' energy: -25.243 flat angles C4'-P-C4' energy: -23.510 flat angles P-C4'-P energy: -1.122 tors. eta vs tors. theta energy: -18.769 Dist. restrs. and SS energy: 8.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -386.067515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.067515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.291292 (E_RNA) where: Base-Base interactions energy: -252.675 where: short stacking energy: -114.444 Base-Backbone interact. energy: 0.232 local terms energy: -133.847964 where: bonds (distance) C4'-P energy: -25.209 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -30.033 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -380.607276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.607276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.061748 (E_RNA) where: Base-Base interactions energy: -258.446 where: short stacking energy: -109.780 Base-Backbone interact. energy: 0.154 local terms energy: -122.770089 where: bonds (distance) C4'-P energy: -19.412 bonds (distance) P-C4' energy: -29.946 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -26.434 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -372.840191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.840191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.894150 (E_RNA) where: Base-Base interactions energy: -250.464 where: short stacking energy: -106.698 Base-Backbone interact. energy: -0.755 local terms energy: -121.675696 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -29.141 flat angles P-C4'-P energy: -16.353 tors. eta vs tors. theta energy: -22.152 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -358.589906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.589906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.843182 (E_RNA) where: Base-Base interactions energy: -237.167 where: short stacking energy: -101.122 Base-Backbone interact. energy: -0.535 local terms energy: -121.140768 where: bonds (distance) C4'-P energy: -20.966 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -26.918 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -25.674 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -357.319551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.319551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.517728 (E_RNA) where: Base-Base interactions energy: -243.101 where: short stacking energy: -109.332 Base-Backbone interact. energy: -1.681 local terms energy: -112.735558 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -20.954 flat angles P-C4'-P energy: -12.607 tors. eta vs tors. theta energy: -25.666 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -347.968851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.968851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.226481 (E_RNA) where: Base-Base interactions energy: -241.088 where: short stacking energy: -98.841 Base-Backbone interact. energy: -0.214 local terms energy: -106.924385 where: bonds (distance) C4'-P energy: -22.875 bonds (distance) P-C4' energy: -21.724 flat angles C4'-P-C4' energy: -20.860 flat angles P-C4'-P energy: -16.868 tors. eta vs tors. theta energy: -24.597 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -334.980581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.980581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.170603 (E_RNA) where: Base-Base interactions energy: -239.960 where: short stacking energy: -90.676 Base-Backbone interact. energy: -1.102 local terms energy: -94.108531 where: bonds (distance) C4'-P energy: -20.788 bonds (distance) P-C4' energy: -20.974 flat angles C4'-P-C4' energy: -14.482 flat angles P-C4'-P energy: -16.825 tors. eta vs tors. theta energy: -21.040 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -329.808328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.808328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.866568 (E_RNA) where: Base-Base interactions energy: -226.475 where: short stacking energy: -91.820 Base-Backbone interact. energy: -1.283 local terms energy: -102.108624 where: bonds (distance) C4'-P energy: -20.138 bonds (distance) P-C4' energy: -23.675 flat angles C4'-P-C4' energy: -18.203 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: -21.395 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -319.958835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.958835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.291623 (E_RNA) where: Base-Base interactions energy: -219.830 where: short stacking energy: -93.400 Base-Backbone interact. energy: -0.982 local terms energy: -99.478997 where: bonds (distance) C4'-P energy: -14.765 bonds (distance) P-C4' energy: -20.314 flat angles C4'-P-C4' energy: -22.305 flat angles P-C4'-P energy: -14.410 tors. eta vs tors. theta energy: -27.685 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -266.386621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.386621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.484159 (E_RNA) where: Base-Base interactions energy: -185.705 where: short stacking energy: -82.145 Base-Backbone interact. energy: -0.860 local terms energy: -85.918654 where: bonds (distance) C4'-P energy: -14.481 bonds (distance) P-C4' energy: -19.925 flat angles C4'-P-C4' energy: -25.050 flat angles P-C4'-P energy: -11.287 tors. eta vs tors. theta energy: -15.176 Dist. restrs. and SS energy: 6.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -373.211004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.211004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.324298 (E_RNA) where: Base-Base interactions energy: -251.143 where: short stacking energy: -110.724 Base-Backbone interact. energy: -0.456 local terms energy: -121.724884 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -26.094 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: -20.154 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -390.162201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.162201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.177847 (E_RNA) where: Base-Base interactions energy: -263.361 where: short stacking energy: -115.157 Base-Backbone interact. energy: -0.357 local terms energy: -126.459878 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -29.826 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -18.422 tors. eta vs tors. theta energy: -23.112 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -356.812986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.812986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.838619 (E_RNA) where: Base-Base interactions energy: -234.498 where: short stacking energy: -100.963 Base-Backbone interact. energy: -0.151 local terms energy: -122.190145 where: bonds (distance) C4'-P energy: -25.615 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -27.925 flat angles P-C4'-P energy: -16.434 tors. eta vs tors. theta energy: -26.987 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -365.174791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.174791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.533045 (E_RNA) where: Base-Base interactions energy: -237.025 where: short stacking energy: -102.491 Base-Backbone interact. energy: -0.341 local terms energy: -128.166829 where: bonds (distance) C4'-P energy: -27.788 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -29.271 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -25.453 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -338.847645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.847645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.938972 (E_RNA) where: Base-Base interactions energy: -232.340 where: short stacking energy: -92.915 Base-Backbone interact. energy: -1.241 local terms energy: -105.357565 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -26.643 flat angles C4'-P-C4' energy: -20.760 flat angles P-C4'-P energy: -11.799 tors. eta vs tors. theta energy: -22.250 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -335.515769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.515769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.526437 (E_RNA) where: Base-Base interactions energy: -235.998 where: short stacking energy: -97.253 Base-Backbone interact. energy: -0.594 local terms energy: -98.933692 where: bonds (distance) C4'-P energy: -21.524 bonds (distance) P-C4' energy: -19.249 flat angles C4'-P-C4' energy: -25.402 flat angles P-C4'-P energy: -10.707 tors. eta vs tors. theta energy: -22.051 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -327.466092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.466092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.817482 (E_RNA) where: Base-Base interactions energy: -232.711 where: short stacking energy: -89.933 Base-Backbone interact. energy: -0.758 local terms energy: -94.348724 where: bonds (distance) C4'-P energy: -24.502 bonds (distance) P-C4' energy: -19.388 flat angles C4'-P-C4' energy: -18.633 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: -15.001 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -315.885357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.885357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.069813 (E_RNA) where: Base-Base interactions energy: -215.952 where: short stacking energy: -82.653 Base-Backbone interact. energy: -0.486 local terms energy: -99.631830 where: bonds (distance) C4'-P energy: -27.416 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -18.187 flat angles P-C4'-P energy: -18.258 tors. eta vs tors. theta energy: -11.826 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -343.770369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.770369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.777965 (E_RNA) where: Base-Base interactions energy: -239.889 where: short stacking energy: -104.166 Base-Backbone interact. energy: -0.046 local terms energy: -103.843782 where: bonds (distance) C4'-P energy: -16.331 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -16.530 flat angles P-C4'-P energy: -15.711 tors. eta vs tors. theta energy: -28.507 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -273.148185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.148185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.697607 (E_RNA) where: Base-Base interactions energy: -184.576 where: short stacking energy: -79.325 Base-Backbone interact. energy: -0.483 local terms energy: -94.638929 where: bonds (distance) C4'-P energy: -19.818 bonds (distance) P-C4' energy: -21.967 flat angles C4'-P-C4' energy: -19.404 flat angles P-C4'-P energy: -17.033 tors. eta vs tors. theta energy: -16.417 Dist. restrs. and SS energy: 6.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -374.420458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.420458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.557634 (E_RNA) where: Base-Base interactions energy: -253.621 where: short stacking energy: -109.007 Base-Backbone interact. energy: -1.674 local terms energy: -119.262823 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -25.869 flat angles C4'-P-C4' energy: -25.026 flat angles P-C4'-P energy: -16.200 tors. eta vs tors. theta energy: -25.294 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -371.853053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.853053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.100526 (E_RNA) where: Base-Base interactions energy: -249.801 where: short stacking energy: -112.493 Base-Backbone interact. energy: -0.363 local terms energy: -121.936889 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -27.057 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -29.011 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -377.361635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.361635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.586371 (E_RNA) where: Base-Base interactions energy: -251.612 where: short stacking energy: -110.743 Base-Backbone interact. energy: -1.230 local terms energy: -124.744142 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -26.524 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -25.736 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -371.805511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.805511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.908941 (E_RNA) where: Base-Base interactions energy: -263.936 where: short stacking energy: -117.950 Base-Backbone interact. energy: -0.627 local terms energy: -109.470268 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -21.165 flat angles C4'-P-C4' energy: -25.760 flat angles P-C4'-P energy: -13.998 tors. eta vs tors. theta energy: -23.231 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.124 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -355.861999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.861999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.147905 (E_RNA) where: Base-Base interactions energy: -246.791 where: short stacking energy: -102.135 Base-Backbone interact. energy: -1.422 local terms energy: -107.935288 where: bonds (distance) C4'-P energy: -23.178 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -23.563 flat angles P-C4'-P energy: -14.538 tors. eta vs tors. theta energy: -21.938 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -331.908974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.908974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.908974 (E_RNA) where: Base-Base interactions energy: -227.113 where: short stacking energy: -86.233 Base-Backbone interact. energy: -0.840 local terms energy: -103.955780 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -22.627 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -17.024 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -323.568726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.568726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.224889 (E_RNA) where: Base-Base interactions energy: -231.492 where: short stacking energy: -93.522 Base-Backbone interact. energy: -2.760 local terms energy: -89.973561 where: bonds (distance) C4'-P energy: -15.719 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -22.315 flat angles P-C4'-P energy: -12.474 tors. eta vs tors. theta energy: -18.068 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -331.413366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.413366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.825069 (E_RNA) where: Base-Base interactions energy: -226.560 where: short stacking energy: -99.914 Base-Backbone interact. energy: -0.028 local terms energy: -105.237399 where: bonds (distance) C4'-P energy: -20.933 bonds (distance) P-C4' energy: -20.281 flat angles C4'-P-C4' energy: -23.612 flat angles P-C4'-P energy: -15.051 tors. eta vs tors. theta energy: -25.361 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -310.116917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.116917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.334628 (E_RNA) where: Base-Base interactions energy: -223.194 where: short stacking energy: -83.978 Base-Backbone interact. energy: -1.171 local terms energy: -85.969860 where: bonds (distance) C4'-P energy: -17.906 bonds (distance) P-C4' energy: -20.727 flat angles C4'-P-C4' energy: -23.003 flat angles P-C4'-P energy: -14.986 tors. eta vs tors. theta energy: -9.348 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -284.337244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.337244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.724423 (E_RNA) where: Base-Base interactions energy: -203.825 where: short stacking energy: -90.561 Base-Backbone interact. energy: -0.507 local terms energy: -85.391707 where: bonds (distance) C4'-P energy: -14.834 bonds (distance) P-C4' energy: -22.888 flat angles C4'-P-C4' energy: -16.158 flat angles P-C4'-P energy: -12.713 tors. eta vs tors. theta energy: -18.798 Dist. restrs. and SS energy: 5.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -386.886758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.886758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.957629 (E_RNA) where: Base-Base interactions energy: -258.802 where: short stacking energy: -116.967 Base-Backbone interact. energy: -0.109 local terms energy: -128.047166 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -31.360 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -361.188817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.188817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.372822 (E_RNA) where: Base-Base interactions energy: -255.545 where: short stacking energy: -110.519 Base-Backbone interact. energy: -0.572 local terms energy: -105.256137 where: bonds (distance) C4'-P energy: -19.325 bonds (distance) P-C4' energy: -24.929 flat angles C4'-P-C4' energy: -23.667 flat angles P-C4'-P energy: -13.986 tors. eta vs tors. theta energy: -23.348 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -355.592224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.592224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.678400 (E_RNA) where: Base-Base interactions energy: -239.154 where: short stacking energy: -97.758 Base-Backbone interact. energy: -0.625 local terms energy: -115.899038 where: bonds (distance) C4'-P energy: -29.268 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -25.782 flat angles P-C4'-P energy: -14.941 tors. eta vs tors. theta energy: -20.092 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -359.348618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.348618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.535517 (E_RNA) where: Base-Base interactions energy: -245.856 where: short stacking energy: -106.766 Base-Backbone interact. energy: -0.652 local terms energy: -113.027392 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -25.821 flat angles P-C4'-P energy: -11.348 tors. eta vs tors. theta energy: -23.594 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -331.604577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.604577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.663873 (E_RNA) where: Base-Base interactions energy: -227.266 where: short stacking energy: -97.062 Base-Backbone interact. energy: -0.873 local terms energy: -103.525755 where: bonds (distance) C4'-P energy: -14.445 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -25.438 flat angles P-C4'-P energy: -15.405 tors. eta vs tors. theta energy: -22.404 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -338.413494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.413494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.485482 (E_RNA) where: Base-Base interactions energy: -238.559 where: short stacking energy: -103.586 Base-Backbone interact. energy: -1.341 local terms energy: -98.585408 where: bonds (distance) C4'-P energy: -19.167 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -24.984 flat angles P-C4'-P energy: -15.492 tors. eta vs tors. theta energy: -17.895 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -338.251364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.251364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.573589 (E_RNA) where: Base-Base interactions energy: -228.951 where: short stacking energy: -98.623 Base-Backbone interact. energy: -0.396 local terms energy: -109.226359 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -24.939 flat angles P-C4'-P energy: -17.324 tors. eta vs tors. theta energy: -21.740 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -326.152467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.152467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.676918 (E_RNA) where: Base-Base interactions energy: -219.042 where: short stacking energy: -88.569 Base-Backbone interact. energy: -1.145 local terms energy: -106.490586 where: bonds (distance) C4'-P energy: -16.470 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -24.770 flat angles P-C4'-P energy: -16.406 tors. eta vs tors. theta energy: -18.480 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -287.214215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.214215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.524359 (E_RNA) where: Base-Base interactions energy: -199.403 where: short stacking energy: -84.316 Base-Backbone interact. energy: -0.756 local terms energy: -94.365827 where: bonds (distance) C4'-P energy: -21.910 bonds (distance) P-C4' energy: -14.640 flat angles C4'-P-C4' energy: -25.027 flat angles P-C4'-P energy: -13.989 tors. eta vs tors. theta energy: -18.800 Dist. restrs. and SS energy: 7.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -280.638399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.638399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.148941 (E_RNA) where: Base-Base interactions energy: -208.682 where: short stacking energy: -86.120 Base-Backbone interact. energy: -0.025 local terms energy: -72.442176 where: bonds (distance) C4'-P energy: -12.228 bonds (distance) P-C4' energy: -16.542 flat angles C4'-P-C4' energy: -17.437 flat angles P-C4'-P energy: -11.499 tors. eta vs tors. theta energy: -14.736 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -381.594953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.594953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.803190 (E_RNA) where: Base-Base interactions energy: -260.079 where: short stacking energy: -124.935 Base-Backbone interact. energy: -0.069 local terms energy: -121.654836 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: -24.606 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -392.584032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.584032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.668394 (E_RNA) where: Base-Base interactions energy: -263.747 where: short stacking energy: -113.570 Base-Backbone interact. energy: -0.928 local terms energy: -127.993502 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -21.516 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -28.172 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -363.280642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.280642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.345144 (E_RNA) where: Base-Base interactions energy: -252.964 where: short stacking energy: -111.237 Base-Backbone interact. energy: 1.402 local terms energy: -111.783785 where: bonds (distance) C4'-P energy: -21.897 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -22.417 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -19.452 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -354.697833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.697833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.170884 (E_RNA) where: Base-Base interactions energy: -235.048 where: short stacking energy: -99.578 Base-Backbone interact. energy: -0.491 local terms energy: -120.079808 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -27.675 flat angles C4'-P-C4' energy: -27.367 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -17.911 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -328.238960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.238960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.400993 (E_RNA) where: Base-Base interactions energy: -227.387 where: short stacking energy: -92.022 Base-Backbone interact. energy: -0.419 local terms energy: -100.595233 where: bonds (distance) C4'-P energy: -22.999 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -23.853 flat angles P-C4'-P energy: -11.347 tors. eta vs tors. theta energy: -17.618 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -340.783231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.783231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.982376 (E_RNA) where: Base-Base interactions energy: -242.082 where: short stacking energy: -99.642 Base-Backbone interact. energy: 0.858 local terms energy: -99.759152 where: bonds (distance) C4'-P energy: -17.802 bonds (distance) P-C4' energy: -29.836 flat angles C4'-P-C4' energy: -21.018 flat angles P-C4'-P energy: -13.776 tors. eta vs tors. theta energy: -17.327 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -325.476067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.476067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.527457 (E_RNA) where: Base-Base interactions energy: -232.680 where: short stacking energy: -95.562 Base-Backbone interact. energy: -0.065 local terms energy: -92.782596 where: bonds (distance) C4'-P energy: -25.654 bonds (distance) P-C4' energy: -16.881 flat angles C4'-P-C4' energy: -20.708 flat angles P-C4'-P energy: -11.939 tors. eta vs tors. theta energy: -17.601 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -337.197642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.197642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.467968 (E_RNA) where: Base-Base interactions energy: -227.897 where: short stacking energy: -94.523 Base-Backbone interact. energy: -1.381 local terms energy: -108.190243 where: bonds (distance) C4'-P energy: -27.842 bonds (distance) P-C4' energy: -19.333 flat angles C4'-P-C4' energy: -26.431 flat angles P-C4'-P energy: -13.306 tors. eta vs tors. theta energy: -21.278 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -278.126433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.126433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.652934 (E_RNA) where: Base-Base interactions energy: -197.743 where: short stacking energy: -85.620 Base-Backbone interact. energy: -1.636 local terms energy: -85.273888 where: bonds (distance) C4'-P energy: -16.243 bonds (distance) P-C4' energy: -23.329 flat angles C4'-P-C4' energy: -18.696 flat angles P-C4'-P energy: -13.771 tors. eta vs tors. theta energy: -13.235 Dist. restrs. and SS energy: 6.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -290.722862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.722862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.027485 (E_RNA) where: Base-Base interactions energy: -207.218 where: short stacking energy: -77.156 Base-Backbone interact. energy: -0.396 local terms energy: -83.414127 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -8.697 flat angles P-C4'-P energy: -15.528 tors. eta vs tors. theta energy: -12.205 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -396.059596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.059596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.112590 (E_RNA) where: Base-Base interactions energy: -265.441 where: short stacking energy: -116.623 Base-Backbone interact. energy: -0.172 local terms energy: -130.498863 where: bonds (distance) C4'-P energy: -29.515 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -18.609 tors. eta vs tors. theta energy: -27.106 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -379.724322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.724322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.105241 (E_RNA) where: Base-Base interactions energy: -255.775 where: short stacking energy: -115.706 Base-Backbone interact. energy: -0.095 local terms energy: -124.234981 where: bonds (distance) C4'-P energy: -22.826 bonds (distance) P-C4' energy: -23.459 flat angles C4'-P-C4' energy: -28.230 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -27.836 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -361.565123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.565123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.565123 (E_RNA) where: Base-Base interactions energy: -248.957 where: short stacking energy: -111.435 Base-Backbone interact. energy: 0.444 local terms energy: -113.052501 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -27.151 flat angles P-C4'-P energy: -15.875 tors. eta vs tors. theta energy: -21.626 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -353.628726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.628726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.628726 (E_RNA) where: Base-Base interactions energy: -251.658 where: short stacking energy: -112.014 Base-Backbone interact. energy: -0.196 local terms energy: -102.001757 where: bonds (distance) C4'-P energy: -17.433 bonds (distance) P-C4' energy: -27.331 flat angles C4'-P-C4' energy: -20.787 flat angles P-C4'-P energy: -16.679 tors. eta vs tors. theta energy: -19.772 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -346.540869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.540869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.806651 (E_RNA) where: Base-Base interactions energy: -256.730 where: short stacking energy: -103.483 Base-Backbone interact. energy: 1.563 local terms energy: -91.639546 where: bonds (distance) C4'-P energy: -18.946 bonds (distance) P-C4' energy: -20.209 flat angles C4'-P-C4' energy: -22.039 flat angles P-C4'-P energy: -9.251 tors. eta vs tors. theta energy: -21.195 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -341.133233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.133233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.279216 (E_RNA) where: Base-Base interactions energy: -237.098 where: short stacking energy: -103.091 Base-Backbone interact. energy: -0.178 local terms energy: -104.003059 where: bonds (distance) C4'-P energy: -18.325 bonds (distance) P-C4' energy: -18.070 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -11.476 tors. eta vs tors. theta energy: -27.371 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -329.653263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.653263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.063035 (E_RNA) where: Base-Base interactions energy: -223.783 where: short stacking energy: -92.296 Base-Backbone interact. energy: -0.730 local terms energy: -105.549478 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -21.268 flat angles P-C4'-P energy: -17.899 tors. eta vs tors. theta energy: -15.968 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -302.267231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.267231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.330134 (E_RNA) where: Base-Base interactions energy: -219.039 where: short stacking energy: -87.419 Base-Backbone interact. energy: -0.755 local terms energy: -82.536667 where: bonds (distance) C4'-P energy: -16.756 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -22.141 flat angles P-C4'-P energy: -8.408 tors. eta vs tors. theta energy: -11.473 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -286.653492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.653492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.232938 (E_RNA) where: Base-Base interactions energy: -205.511 where: short stacking energy: -82.440 Base-Backbone interact. energy: -0.570 local terms energy: -86.152157 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -17.844 flat angles C4'-P-C4' energy: -14.992 flat angles P-C4'-P energy: -12.929 tors. eta vs tors. theta energy: -16.482 Dist. restrs. and SS energy: 5.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -292.233452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.233452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.297300 (E_RNA) where: Base-Base interactions energy: -209.534 where: short stacking energy: -78.237 Base-Backbone interact. energy: 0.218 local terms energy: -82.981977 where: bonds (distance) C4'-P energy: -16.966 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -14.572 flat angles P-C4'-P energy: -15.478 tors. eta vs tors. theta energy: -11.155 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -369.854416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.854416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.007288 (E_RNA) where: Base-Base interactions energy: -252.981 where: short stacking energy: -109.368 Base-Backbone interact. energy: -0.429 local terms energy: -116.597348 where: bonds (distance) C4'-P energy: -18.903 bonds (distance) P-C4' energy: -26.122 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -20.947 tors. eta vs tors. theta energy: -22.652 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -372.616833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.616833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.680855 (E_RNA) where: Base-Base interactions energy: -256.047 where: short stacking energy: -119.746 Base-Backbone interact. energy: -0.631 local terms energy: -116.002690 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -24.917 flat angles P-C4'-P energy: -13.907 tors. eta vs tors. theta energy: -25.519 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -370.891252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.891252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.000577 (E_RNA) where: Base-Base interactions energy: -254.213 where: short stacking energy: -110.936 Base-Backbone interact. energy: -0.813 local terms energy: -115.974693 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -24.302 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -24.339 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -362.454085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.454085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.502722 (E_RNA) where: Base-Base interactions energy: -242.113 where: short stacking energy: -109.329 Base-Backbone interact. energy: 0.948 local terms energy: -121.337909 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -27.532 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -21.170 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -343.854167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.854167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.861198 (E_RNA) where: Base-Base interactions energy: -250.498 where: short stacking energy: -99.585 Base-Backbone interact. energy: -1.101 local terms energy: -92.262070 where: bonds (distance) C4'-P energy: -16.109 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -19.070 flat angles P-C4'-P energy: -12.697 tors. eta vs tors. theta energy: -20.964 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -328.841374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.841374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.128828 (E_RNA) where: Base-Base interactions energy: -229.339 where: short stacking energy: -89.600 Base-Backbone interact. energy: -1.696 local terms energy: -98.093659 where: bonds (distance) C4'-P energy: -20.040 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -21.458 flat angles P-C4'-P energy: -14.401 tors. eta vs tors. theta energy: -19.186 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -330.391197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.391197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.646312 (E_RNA) where: Base-Base interactions energy: -224.374 where: short stacking energy: -96.345 Base-Backbone interact. energy: -0.939 local terms energy: -105.333290 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -23.921 flat angles C4'-P-C4' energy: -22.982 flat angles P-C4'-P energy: -14.731 tors. eta vs tors. theta energy: -22.942 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -311.852691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.852691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.219195 (E_RNA) where: Base-Base interactions energy: -215.153 where: short stacking energy: -86.076 Base-Backbone interact. energy: -0.350 local terms energy: -102.716106 where: bonds (distance) C4'-P energy: -21.513 bonds (distance) P-C4' energy: -20.470 flat angles C4'-P-C4' energy: -21.753 flat angles P-C4'-P energy: -15.739 tors. eta vs tors. theta energy: -23.241 Dist. restrs. and SS energy: 6.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -318.828032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.828032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.913443 (E_RNA) where: Base-Base interactions energy: -221.908 where: short stacking energy: -89.466 Base-Backbone interact. energy: 0.137 local terms energy: -97.142122 where: bonds (distance) C4'-P energy: -21.263 bonds (distance) P-C4' energy: -26.939 flat angles C4'-P-C4' energy: -17.185 flat angles P-C4'-P energy: -14.702 tors. eta vs tors. theta energy: -17.053 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -308.199814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.199814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.241410 (E_RNA) where: Base-Base interactions energy: -215.581 where: short stacking energy: -84.547 Base-Backbone interact. energy: -0.671 local terms energy: -91.989437 where: bonds (distance) C4'-P energy: -14.981 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -27.557 flat angles P-C4'-P energy: -12.658 tors. eta vs tors. theta energy: -13.897 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -381.720535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.720535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.765940 (E_RNA) where: Base-Base interactions energy: -261.202 where: short stacking energy: -113.935 Base-Backbone interact. energy: 0.008 local terms energy: -120.572078 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -23.893 flat angles C4'-P-C4' energy: -27.316 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -23.699 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -370.558509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.558509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.653407 (E_RNA) where: Base-Base interactions energy: -246.331 where: short stacking energy: -109.013 Base-Backbone interact. energy: -0.959 local terms energy: -123.363566 where: bonds (distance) C4'-P energy: -27.471 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -27.815 flat angles P-C4'-P energy: -16.433 tors. eta vs tors. theta energy: -23.712 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -349.958984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.958984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.136478 (E_RNA) where: Base-Base interactions energy: -232.913 where: short stacking energy: -100.312 Base-Backbone interact. energy: -0.246 local terms energy: -116.977778 where: bonds (distance) C4'-P energy: -21.197 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -24.564 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -25.695 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -351.011123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.011123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.041482 (E_RNA) where: Base-Base interactions energy: -236.678 where: short stacking energy: -98.534 Base-Backbone interact. energy: -0.503 local terms energy: -113.861004 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -23.966 flat angles C4'-P-C4' energy: -23.295 flat angles P-C4'-P energy: -18.403 tors. eta vs tors. theta energy: -23.545 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -364.562777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.562777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.234146 (E_RNA) where: Base-Base interactions energy: -248.802 where: short stacking energy: -108.720 Base-Backbone interact. energy: -0.591 local terms energy: -115.841688 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -22.307 flat angles C4'-P-C4' energy: -28.302 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: -20.954 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -350.294660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.294660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.598055 (E_RNA) where: Base-Base interactions energy: -251.445 where: short stacking energy: -100.911 Base-Backbone interact. energy: -2.003 local terms energy: -97.149754 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -23.077 flat angles C4'-P-C4' energy: -15.966 flat angles P-C4'-P energy: -15.408 tors. eta vs tors. theta energy: -17.832 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -312.710079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.710079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.876729 (E_RNA) where: Base-Base interactions energy: -217.771 where: short stacking energy: -83.831 Base-Backbone interact. energy: -0.446 local terms energy: -94.660117 where: bonds (distance) C4'-P energy: -16.491 bonds (distance) P-C4' energy: -23.044 flat angles C4'-P-C4' energy: -23.972 flat angles P-C4'-P energy: -10.820 tors. eta vs tors. theta energy: -20.334 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -281.982965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.982965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.050078 (E_RNA) where: Base-Base interactions energy: -202.746 where: short stacking energy: -77.698 Base-Backbone interact. energy: -0.937 local terms energy: -85.367266 where: bonds (distance) C4'-P energy: -17.842 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -20.345 flat angles P-C4'-P energy: -8.521 tors. eta vs tors. theta energy: -14.011 Dist. restrs. and SS energy: 7.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -311.527287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.527287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.692879 (E_RNA) where: Base-Base interactions energy: -220.561 where: short stacking energy: -96.573 Base-Backbone interact. energy: 0.808 local terms energy: -91.940659 where: bonds (distance) C4'-P energy: -21.483 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -17.452 flat angles P-C4'-P energy: -6.772 tors. eta vs tors. theta energy: -21.154 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -298.905782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.905782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.237161 (E_RNA) where: Base-Base interactions energy: -206.820 where: short stacking energy: -85.514 Base-Backbone interact. energy: -0.535 local terms energy: -91.882472 where: bonds (distance) C4'-P energy: -19.379 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -22.298 flat angles P-C4'-P energy: -9.827 tors. eta vs tors. theta energy: -14.233 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -373.427465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.427465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.557874 (E_RNA) where: Base-Base interactions energy: -258.335 where: short stacking energy: -119.289 Base-Backbone interact. energy: -1.050 local terms energy: -114.173178 where: bonds (distance) C4'-P energy: -19.973 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -23.080 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -21.255 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -365.257945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.257945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.427410 (E_RNA) where: Base-Base interactions energy: -243.195 where: short stacking energy: -108.284 Base-Backbone interact. energy: 0.235 local terms energy: -122.467202 where: bonds (distance) C4'-P energy: -27.359 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -26.787 flat angles P-C4'-P energy: -18.367 tors. eta vs tors. theta energy: -23.148 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -340.786558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.786558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.827867 (E_RNA) where: Base-Base interactions energy: -224.739 where: short stacking energy: -98.321 Base-Backbone interact. energy: -0.613 local terms energy: -115.475722 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -22.406 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: -24.060 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -384.537172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.537172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.690303 (E_RNA) where: Base-Base interactions energy: -264.950 where: short stacking energy: -109.489 Base-Backbone interact. energy: -1.104 local terms energy: -118.636322 where: bonds (distance) C4'-P energy: -23.806 bonds (distance) P-C4' energy: -20.850 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -23.960 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -345.084371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.084371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.288119 (E_RNA) where: Base-Base interactions energy: -231.913 where: short stacking energy: -102.738 Base-Backbone interact. energy: -0.217 local terms energy: -113.157474 where: bonds (distance) C4'-P energy: -22.155 bonds (distance) P-C4' energy: -26.154 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -10.461 tors. eta vs tors. theta energy: -24.836 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -351.434549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.434549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.623332 (E_RNA) where: Base-Base interactions energy: -244.106 where: short stacking energy: -106.406 Base-Backbone interact. energy: -0.589 local terms energy: -106.928624 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -17.084 flat angles C4'-P-C4' energy: -20.756 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -21.523 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -339.862679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.862679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.148762 (E_RNA) where: Base-Base interactions energy: -239.366 where: short stacking energy: -101.717 Base-Backbone interact. energy: 0.051 local terms energy: -100.834471 where: bonds (distance) C4'-P energy: -20.441 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -26.593 flat angles P-C4'-P energy: -8.022 tors. eta vs tors. theta energy: -20.693 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -302.362547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.362547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.485206 (E_RNA) where: Base-Base interactions energy: -212.964 where: short stacking energy: -83.443 Base-Backbone interact. energy: -0.153 local terms energy: -89.368050 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -24.397 flat angles C4'-P-C4' energy: -15.956 flat angles P-C4'-P energy: -11.680 tors. eta vs tors. theta energy: -17.562 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -276.156434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.156434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.753967 (E_RNA) where: Base-Base interactions energy: -204.121 where: short stacking energy: -85.968 Base-Backbone interact. energy: -0.260 local terms energy: -81.372988 where: bonds (distance) C4'-P energy: -14.189 bonds (distance) P-C4' energy: -20.665 flat angles C4'-P-C4' energy: -14.944 flat angles P-C4'-P energy: -14.496 tors. eta vs tors. theta energy: -17.079 Dist. restrs. and SS energy: 9.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -300.426353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.426353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.649423 (E_RNA) where: Base-Base interactions energy: -216.707 where: short stacking energy: -88.653 Base-Backbone interact. energy: -0.814 local terms energy: -83.127824 where: bonds (distance) C4'-P energy: -15.074 bonds (distance) P-C4' energy: -19.124 flat angles C4'-P-C4' energy: -20.653 flat angles P-C4'-P energy: -13.661 tors. eta vs tors. theta energy: -14.616 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -380.458267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.458267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.525840 (E_RNA) where: Base-Base interactions energy: -253.793 where: short stacking energy: -109.864 Base-Backbone interact. energy: 0.156 local terms energy: -126.888735 where: bonds (distance) C4'-P energy: -26.059 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -23.455 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -369.073957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.073957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.236641 (E_RNA) where: Base-Base interactions energy: -250.663 where: short stacking energy: -113.545 Base-Backbone interact. energy: 0.472 local terms energy: -119.045233 where: bonds (distance) C4'-P energy: -23.193 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -25.370 flat angles P-C4'-P energy: -17.120 tors. eta vs tors. theta energy: -24.935 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -380.599613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.599613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.674343 (E_RNA) where: Base-Base interactions energy: -262.169 where: short stacking energy: -107.141 Base-Backbone interact. energy: -1.496 local terms energy: -117.009521 where: bonds (distance) C4'-P energy: -22.178 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -27.526 flat angles P-C4'-P energy: -16.542 tors. eta vs tors. theta energy: -25.405 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -351.959818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.959818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.013454 (E_RNA) where: Base-Base interactions energy: -237.749 where: short stacking energy: -101.101 Base-Backbone interact. energy: -1.011 local terms energy: -113.252799 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -21.922 flat angles C4'-P-C4' energy: -24.784 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -22.344 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -346.353886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.353886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.518114 (E_RNA) where: Base-Base interactions energy: -229.890 where: short stacking energy: -88.912 Base-Backbone interact. energy: -0.880 local terms energy: -115.747826 where: bonds (distance) C4'-P energy: -24.916 bonds (distance) P-C4' energy: -30.417 flat angles C4'-P-C4' energy: -26.968 flat angles P-C4'-P energy: -13.676 tors. eta vs tors. theta energy: -19.771 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -334.361751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.361751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.463111 (E_RNA) where: Base-Base interactions energy: -224.290 where: short stacking energy: -91.180 Base-Backbone interact. energy: 4.936 local terms energy: -115.140812 where: bonds (distance) C4'-P energy: -28.965 bonds (distance) P-C4' energy: -26.200 flat angles C4'-P-C4' energy: -26.496 flat angles P-C4'-P energy: -16.332 tors. eta vs tors. theta energy: -17.148 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -349.930582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.930582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.126096 (E_RNA) where: Base-Base interactions energy: -229.714 where: short stacking energy: -98.569 Base-Backbone interact. energy: -0.506 local terms energy: -119.906028 where: bonds (distance) C4'-P energy: -22.974 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -29.031 flat angles P-C4'-P energy: -16.975 tors. eta vs tors. theta energy: -24.963 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -338.793842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.793842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.905964 (E_RNA) where: Base-Base interactions energy: -234.327 where: short stacking energy: -95.215 Base-Backbone interact. energy: -1.296 local terms energy: -103.283412 where: bonds (distance) C4'-P energy: -27.813 bonds (distance) P-C4' energy: -21.007 flat angles C4'-P-C4' energy: -15.780 flat angles P-C4'-P energy: -15.651 tors. eta vs tors. theta energy: -23.032 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -308.423711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.423711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.643949 (E_RNA) where: Base-Base interactions energy: -218.736 where: short stacking energy: -86.845 Base-Backbone interact. energy: 2.339 local terms energy: -92.246945 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -25.389 flat angles C4'-P-C4' energy: -19.955 flat angles P-C4'-P energy: -10.508 tors. eta vs tors. theta energy: -11.770 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -278.160736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.160736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.085679 (E_RNA) where: Base-Base interactions energy: -186.730 where: short stacking energy: -70.911 Base-Backbone interact. energy: -0.932 local terms energy: -98.423612 where: bonds (distance) C4'-P energy: -17.161 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -9.400 tors. eta vs tors. theta energy: -17.353 Dist. restrs. and SS energy: 7.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -382.350369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.350369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.389057 (E_RNA) where: Base-Base interactions energy: -262.266 where: short stacking energy: -123.302 Base-Backbone interact. energy: -0.142 local terms energy: -119.981567 where: bonds (distance) C4'-P energy: -24.029 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -27.259 flat angles P-C4'-P energy: -17.372 tors. eta vs tors. theta energy: -26.128 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -400.289261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.289261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.292142 (E_RNA) where: Base-Base interactions energy: -270.137 where: short stacking energy: -118.424 Base-Backbone interact. energy: -0.033 local terms energy: -130.122968 where: bonds (distance) C4'-P energy: -29.367 bonds (distance) P-C4' energy: -23.488 flat angles C4'-P-C4' energy: -26.997 flat angles P-C4'-P energy: -20.251 tors. eta vs tors. theta energy: -30.020 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -365.316489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.316489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.337699 (E_RNA) where: Base-Base interactions energy: -244.976 where: short stacking energy: -105.736 Base-Backbone interact. energy: -1.369 local terms energy: -118.992465 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -26.676 flat angles P-C4'-P energy: -16.643 tors. eta vs tors. theta energy: -26.193 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -346.286256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.286256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.406685 (E_RNA) where: Base-Base interactions energy: -234.258 where: short stacking energy: -99.675 Base-Backbone interact. energy: 0.465 local terms energy: -112.613575 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -25.148 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -23.015 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -341.165402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.165402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.224029 (E_RNA) where: Base-Base interactions energy: -236.633 where: short stacking energy: -104.033 Base-Backbone interact. energy: -0.281 local terms energy: -104.310339 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -20.856 flat angles C4'-P-C4' energy: -17.614 flat angles P-C4'-P energy: -15.207 tors. eta vs tors. theta energy: -26.850 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -326.395443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.395443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.931659 (E_RNA) where: Base-Base interactions energy: -221.909 where: short stacking energy: -90.437 Base-Backbone interact. energy: 2.475 local terms energy: -107.496987 where: bonds (distance) C4'-P energy: -23.019 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -22.674 flat angles P-C4'-P energy: -13.858 tors. eta vs tors. theta energy: -22.459 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -337.641382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.641382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.686511 (E_RNA) where: Base-Base interactions energy: -229.464 where: short stacking energy: -95.290 Base-Backbone interact. energy: 1.182 local terms energy: -109.403752 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -25.500 flat angles P-C4'-P energy: -15.311 tors. eta vs tors. theta energy: -18.404 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -327.279304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.279304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.357858 (E_RNA) where: Base-Base interactions energy: -234.519 where: short stacking energy: -91.087 Base-Backbone interact. energy: -0.380 local terms energy: -92.459029 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -17.779 flat angles C4'-P-C4' energy: -21.386 flat angles P-C4'-P energy: -14.021 tors. eta vs tors. theta energy: -16.251 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -301.973297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.973297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.239372 (E_RNA) where: Base-Base interactions energy: -217.124 where: short stacking energy: -79.943 Base-Backbone interact. energy: -1.596 local terms energy: -83.519926 where: bonds (distance) C4'-P energy: -23.215 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -18.496 flat angles P-C4'-P energy: -7.534 tors. eta vs tors. theta energy: -12.964 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -262.755511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.755511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.371635 (E_RNA) where: Base-Base interactions energy: -194.859 where: short stacking energy: -78.210 Base-Backbone interact. energy: 8.101 local terms energy: -83.613837 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -20.349 flat angles C4'-P-C4' energy: -17.246 flat angles P-C4'-P energy: -8.729 tors. eta vs tors. theta energy: -16.176 Dist. restrs. and SS energy: 7.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -389.670717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.670717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.684155 (E_RNA) where: Base-Base interactions energy: -271.574 where: short stacking energy: -112.315 Base-Backbone interact. energy: -1.748 local terms energy: -116.362792 where: bonds (distance) C4'-P energy: -22.287 bonds (distance) P-C4' energy: -25.286 flat angles C4'-P-C4' energy: -28.415 flat angles P-C4'-P energy: -18.876 tors. eta vs tors. theta energy: -21.499 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -380.873646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.873646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.331931 (E_RNA) where: Base-Base interactions energy: -256.466 where: short stacking energy: -120.291 Base-Backbone interact. energy: -0.837 local terms energy: -124.028486 where: bonds (distance) C4'-P energy: -22.274 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -26.682 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -372.181067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.181067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.382947 (E_RNA) where: Base-Base interactions energy: -249.983 where: short stacking energy: -115.935 Base-Backbone interact. energy: -0.974 local terms energy: -121.426697 where: bonds (distance) C4'-P energy: -25.367 bonds (distance) P-C4' energy: -22.981 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -14.481 tors. eta vs tors. theta energy: -28.655 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -353.996415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.996415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.154806 (E_RNA) where: Base-Base interactions energy: -245.705 where: short stacking energy: -109.018 Base-Backbone interact. energy: -0.332 local terms energy: -108.118412 where: bonds (distance) C4'-P energy: -23.566 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -27.478 flat angles P-C4'-P energy: -14.018 tors. eta vs tors. theta energy: -19.573 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -349.988714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.988714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.187691 (E_RNA) where: Base-Base interactions energy: -246.896 where: short stacking energy: -108.304 Base-Backbone interact. energy: 0.019 local terms energy: -103.311232 where: bonds (distance) C4'-P energy: -19.271 bonds (distance) P-C4' energy: -21.031 flat angles C4'-P-C4' energy: -25.226 flat angles P-C4'-P energy: -16.567 tors. eta vs tors. theta energy: -21.216 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -338.561209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.561209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.054877 (E_RNA) where: Base-Base interactions energy: -232.371 where: short stacking energy: -101.792 Base-Backbone interact. energy: -0.185 local terms energy: -106.498738 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -19.285 flat angles C4'-P-C4' energy: -24.629 flat angles P-C4'-P energy: -18.626 tors. eta vs tors. theta energy: -22.171 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -334.671068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.671068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.753715 (E_RNA) where: Base-Base interactions energy: -227.677 where: short stacking energy: -94.427 Base-Backbone interact. energy: -0.371 local terms energy: -108.754054 where: bonds (distance) C4'-P energy: -22.750 bonds (distance) P-C4' energy: -23.104 flat angles C4'-P-C4' energy: -24.634 flat angles P-C4'-P energy: -17.917 tors. eta vs tors. theta energy: -20.349 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.049 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -321.110659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.110659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.228342 (E_RNA) where: Base-Base interactions energy: -222.650 where: short stacking energy: -93.336 Base-Backbone interact. energy: -0.024 local terms energy: -98.554003 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -18.537 flat angles C4'-P-C4' energy: -27.834 flat angles P-C4'-P energy: -10.013 tors. eta vs tors. theta energy: -18.465 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -266.410289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.410289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.227815 (E_RNA) where: Base-Base interactions energy: -191.394 where: short stacking energy: -79.501 Base-Backbone interact. energy: 2.461 local terms energy: -84.294927 where: bonds (distance) C4'-P energy: -16.715 bonds (distance) P-C4' energy: -21.594 flat angles C4'-P-C4' energy: -23.467 flat angles P-C4'-P energy: -6.938 tors. eta vs tors. theta energy: -15.580 Dist. restrs. and SS energy: 6.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -313.074850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.074850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.438660 (E_RNA) where: Base-Base interactions energy: -223.996 where: short stacking energy: -82.421 Base-Backbone interact. energy: -0.511 local terms energy: -88.931022 where: bonds (distance) C4'-P energy: -20.718 bonds (distance) P-C4' energy: -18.117 flat angles C4'-P-C4' energy: -19.443 flat angles P-C4'-P energy: -13.718 tors. eta vs tors. theta energy: -16.934 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -385.558796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.558796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.660718 (E_RNA) where: Base-Base interactions energy: -267.563 where: short stacking energy: -107.226 Base-Backbone interact. energy: -0.706 local terms energy: -117.391710 where: bonds (distance) C4'-P energy: -22.768 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -26.297 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -21.507 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -370.517242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.517242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.540165 (E_RNA) where: Base-Base interactions energy: -249.156 where: short stacking energy: -106.098 Base-Backbone interact. energy: -0.150 local terms energy: -121.234747 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -16.449 tors. eta vs tors. theta energy: -25.630 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -372.316987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.316987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.397624 (E_RNA) where: Base-Base interactions energy: -251.016 where: short stacking energy: -111.699 Base-Backbone interact. energy: -1.187 local terms energy: -120.195365 where: bonds (distance) C4'-P energy: -18.238 bonds (distance) P-C4' energy: -23.160 flat angles C4'-P-C4' energy: -28.610 flat angles P-C4'-P energy: -26.050 tors. eta vs tors. theta energy: -24.137 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -354.238180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.238180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.323541 (E_RNA) where: Base-Base interactions energy: -239.401 where: short stacking energy: -99.552 Base-Backbone interact. energy: -0.595 local terms energy: -114.326901 where: bonds (distance) C4'-P energy: -19.892 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -17.201 tors. eta vs tors. theta energy: -21.219 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -337.233382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.233382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.245777 (E_RNA) where: Base-Base interactions energy: -229.999 where: short stacking energy: -90.810 Base-Backbone interact. energy: 1.155 local terms energy: -108.401672 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -24.067 flat angles P-C4'-P energy: -14.114 tors. eta vs tors. theta energy: -20.878 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -362.816502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.816502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.021090 (E_RNA) where: Base-Base interactions energy: -245.835 where: short stacking energy: -112.692 Base-Backbone interact. energy: -0.230 local terms energy: -116.956898 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -24.115 flat angles C4'-P-C4' energy: -24.460 flat angles P-C4'-P energy: -14.814 tors. eta vs tors. theta energy: -28.011 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -337.061932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.061932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.085365 (E_RNA) where: Base-Base interactions energy: -223.949 where: short stacking energy: -90.144 Base-Backbone interact. energy: -0.039 local terms energy: -113.097309 where: bonds (distance) C4'-P energy: -21.645 bonds (distance) P-C4' energy: -23.583 flat angles C4'-P-C4' energy: -26.278 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -21.922 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -322.632408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.632408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.930303 (E_RNA) where: Base-Base interactions energy: -220.004 where: short stacking energy: -90.147 Base-Backbone interact. energy: -0.839 local terms energy: -102.087767 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -19.926 flat angles P-C4'-P energy: -15.665 tors. eta vs tors. theta energy: -15.454 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -277.672999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.672999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.976545 (E_RNA) where: Base-Base interactions energy: -213.331 where: short stacking energy: -87.340 Base-Backbone interact. energy: 2.061 local terms energy: -73.706606 where: bonds (distance) C4'-P energy: -18.473 bonds (distance) P-C4' energy: -8.902 flat angles C4'-P-C4' energy: -16.977 flat angles P-C4'-P energy: -13.347 tors. eta vs tors. theta energy: -16.007 Dist. restrs. and SS energy: 7.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -287.921780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.921780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.316964 (E_RNA) where: Base-Base interactions energy: -192.803 where: short stacking energy: -71.562 Base-Backbone interact. energy: -0.722 local terms energy: -94.791344 where: bonds (distance) C4'-P energy: -19.297 bonds (distance) P-C4' energy: -30.134 flat angles C4'-P-C4' energy: -23.286 flat angles P-C4'-P energy: -13.346 tors. eta vs tors. theta energy: -8.729 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -394.566507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.566507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.566507 (E_RNA) where: Base-Base interactions energy: -278.989 where: short stacking energy: -117.164 Base-Backbone interact. energy: -2.154 local terms energy: -113.424022 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -19.893 flat angles C4'-P-C4' energy: -22.738 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -26.304 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -374.905399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.905399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.014317 (E_RNA) where: Base-Base interactions energy: -260.014 where: short stacking energy: -115.330 Base-Backbone interact. energy: 0.169 local terms energy: -115.169224 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -19.949 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -26.338 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -358.796776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.796776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.842728 (E_RNA) where: Base-Base interactions energy: -235.488 where: short stacking energy: -99.059 Base-Backbone interact. energy: -0.156 local terms energy: -123.968158 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: -22.541 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.769 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -356.066740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.066740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.155247 (E_RNA) where: Base-Base interactions energy: -235.969 where: short stacking energy: -108.235 Base-Backbone interact. energy: 0.311 local terms energy: -120.496585 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -23.003 flat angles C4'-P-C4' energy: -24.271 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -26.584 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -364.193629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.193629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.619490 (E_RNA) where: Base-Base interactions energy: -248.226 where: short stacking energy: -115.018 Base-Backbone interact. energy: 1.085 local terms energy: -117.478329 where: bonds (distance) C4'-P energy: -26.349 bonds (distance) P-C4' energy: -18.565 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -15.911 tors. eta vs tors. theta energy: -27.665 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -316.065453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.065453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.084210 (E_RNA) where: Base-Base interactions energy: -227.416 where: short stacking energy: -86.857 Base-Backbone interact. energy: -0.471 local terms energy: -88.196448 where: bonds (distance) C4'-P energy: -18.839 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -22.531 flat angles P-C4'-P energy: -3.599 tors. eta vs tors. theta energy: -16.766 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -353.490723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.490723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.836324 (E_RNA) where: Base-Base interactions energy: -240.904 where: short stacking energy: -105.252 Base-Backbone interact. energy: -0.599 local terms energy: -112.332902 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -16.852 flat angles C4'-P-C4' energy: -25.431 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -24.323 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -322.588425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.588425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.675575 (E_RNA) where: Base-Base interactions energy: -217.159 where: short stacking energy: -84.411 Base-Backbone interact. energy: -0.587 local terms energy: -104.929529 where: bonds (distance) C4'-P energy: -28.129 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -19.177 flat angles P-C4'-P energy: -10.202 tors. eta vs tors. theta energy: -18.597 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -316.679871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.679871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.487486 (E_RNA) where: Base-Base interactions energy: -210.378 where: short stacking energy: -80.326 Base-Backbone interact. energy: -1.892 local terms energy: -105.217709 where: bonds (distance) C4'-P energy: -16.673 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -26.555 flat angles P-C4'-P energy: -14.684 tors. eta vs tors. theta energy: -21.593 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -276.994996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.994996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.674560 (E_RNA) where: Base-Base interactions energy: -197.829 where: short stacking energy: -70.362 Base-Backbone interact. energy: -0.869 local terms energy: -83.976654 where: bonds (distance) C4'-P energy: -20.053 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -23.999 flat angles P-C4'-P energy: -6.007 tors. eta vs tors. theta energy: -7.967 Dist. restrs. and SS energy: 5.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -406.826117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.826117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.826117 (E_RNA) where: Base-Base interactions energy: -278.690 where: short stacking energy: -113.010 Base-Backbone interact. energy: -1.982 local terms energy: -126.153856 where: bonds (distance) C4'-P energy: -29.191 bonds (distance) P-C4' energy: -29.446 flat angles C4'-P-C4' energy: -22.061 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -24.328 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -372.253836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.253836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.324173 (E_RNA) where: Base-Base interactions energy: -252.702 where: short stacking energy: -116.733 Base-Backbone interact. energy: -0.379 local terms energy: -119.243310 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -17.874 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -16.965 tors. eta vs tors. theta energy: -28.027 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -356.566098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.566098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.818324 (E_RNA) where: Base-Base interactions energy: -239.611 where: short stacking energy: -109.228 Base-Backbone interact. energy: 0.652 local terms energy: -117.859292 where: bonds (distance) C4'-P energy: -27.180 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -24.164 flat angles P-C4'-P energy: -18.012 tors. eta vs tors. theta energy: -25.217 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -356.713086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.713086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.996405 (E_RNA) where: Base-Base interactions energy: -245.408 where: short stacking energy: -112.050 Base-Backbone interact. energy: -0.021 local terms energy: -111.567857 where: bonds (distance) C4'-P energy: -18.722 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -25.408 flat angles P-C4'-P energy: -16.974 tors. eta vs tors. theta energy: -22.356 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -355.724498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.724498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.228067 (E_RNA) where: Base-Base interactions energy: -232.687 where: short stacking energy: -102.911 Base-Backbone interact. energy: -0.673 local terms energy: -122.868338 where: bonds (distance) C4'-P energy: -26.808 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -27.477 flat angles P-C4'-P energy: -18.516 tors. eta vs tors. theta energy: -26.601 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -336.506330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.506330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.735650 (E_RNA) where: Base-Base interactions energy: -225.403 where: short stacking energy: -96.714 Base-Backbone interact. energy: -0.096 local terms energy: -111.237445 where: bonds (distance) C4'-P energy: -22.067 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -18.660 tors. eta vs tors. theta energy: -17.405 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -322.902412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.902412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.279956 (E_RNA) where: Base-Base interactions energy: -216.258 where: short stacking energy: -91.699 Base-Backbone interact. energy: -0.607 local terms energy: -106.415518 where: bonds (distance) C4'-P energy: -23.702 bonds (distance) P-C4' energy: -24.456 flat angles C4'-P-C4' energy: -26.461 flat angles P-C4'-P energy: -16.093 tors. eta vs tors. theta energy: -15.704 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -323.290403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.290403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.462981 (E_RNA) where: Base-Base interactions energy: -227.206 where: short stacking energy: -97.409 Base-Backbone interact. energy: -0.576 local terms energy: -95.680784 where: bonds (distance) C4'-P energy: -16.351 bonds (distance) P-C4' energy: -25.276 flat angles C4'-P-C4' energy: -20.429 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -16.502 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -323.288397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.288397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.545161 (E_RNA) where: Base-Base interactions energy: -230.634 where: short stacking energy: -92.607 Base-Backbone interact. energy: -0.698 local terms energy: -92.213329 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -17.686 flat angles C4'-P-C4' energy: -22.931 flat angles P-C4'-P energy: -16.087 tors. eta vs tors. theta energy: -16.077 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -266.210857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.210857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.016140 (E_RNA) where: Base-Base interactions energy: -187.640 where: short stacking energy: -76.541 Base-Backbone interact. energy: -0.335 local terms energy: -89.040853 where: bonds (distance) C4'-P energy: -18.618 bonds (distance) P-C4' energy: -20.941 flat angles C4'-P-C4' energy: -18.691 flat angles P-C4'-P energy: -13.603 tors. eta vs tors. theta energy: -17.188 Dist. restrs. and SS energy: 10.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -385.865079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.865079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.930044 (E_RNA) where: Base-Base interactions energy: -259.006 where: short stacking energy: -120.189 Base-Backbone interact. energy: -0.442 local terms energy: -126.482759 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -22.442 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -31.700 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -389.558157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.558157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.618765 (E_RNA) where: Base-Base interactions energy: -270.293 where: short stacking energy: -110.190 Base-Backbone interact. energy: -3.196 local terms energy: -116.129740 where: bonds (distance) C4'-P energy: -22.681 bonds (distance) P-C4' energy: -28.069 flat angles C4'-P-C4' energy: -22.827 flat angles P-C4'-P energy: -16.535 tors. eta vs tors. theta energy: -26.018 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -366.112206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.112206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.219843 (E_RNA) where: Base-Base interactions energy: -254.351 where: short stacking energy: -117.183 Base-Backbone interact. energy: 1.219 local terms energy: -113.087846 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -24.649 flat angles P-C4'-P energy: -12.483 tors. eta vs tors. theta energy: -28.064 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -360.939114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.939114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.093708 (E_RNA) where: Base-Base interactions energy: -247.222 where: short stacking energy: -109.823 Base-Backbone interact. energy: 1.082 local terms energy: -114.953514 where: bonds (distance) C4'-P energy: -21.815 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -24.354 flat angles P-C4'-P energy: -18.019 tors. eta vs tors. theta energy: -26.063 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -361.618934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.618934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.703759 (E_RNA) where: Base-Base interactions energy: -242.516 where: short stacking energy: -106.784 Base-Backbone interact. energy: -1.050 local terms energy: -118.332575 where: bonds (distance) C4'-P energy: -22.254 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -24.151 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -25.928 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -333.042893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.042893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.291138 (E_RNA) where: Base-Base interactions energy: -209.687 where: short stacking energy: -79.807 Base-Backbone interact. energy: -0.205 local terms energy: -123.398955 where: bonds (distance) C4'-P energy: -28.132 bonds (distance) P-C4' energy: -29.826 flat angles C4'-P-C4' energy: -25.935 flat angles P-C4'-P energy: -16.398 tors. eta vs tors. theta energy: -23.108 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -328.895407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.895407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.963652 (E_RNA) where: Base-Base interactions energy: -237.999 where: short stacking energy: -99.245 Base-Backbone interact. energy: -0.501 local terms energy: -90.463266 where: bonds (distance) C4'-P energy: -18.896 bonds (distance) P-C4' energy: -17.874 flat angles C4'-P-C4' energy: -17.968 flat angles P-C4'-P energy: -15.374 tors. eta vs tors. theta energy: -20.351 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -313.614810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.614810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.664112 (E_RNA) where: Base-Base interactions energy: -213.474 where: short stacking energy: -85.007 Base-Backbone interact. energy: -0.418 local terms energy: -99.772184 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -20.612 flat angles C4'-P-C4' energy: -25.050 flat angles P-C4'-P energy: -11.818 tors. eta vs tors. theta energy: -19.746 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -322.449346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.449346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.460870 (E_RNA) where: Base-Base interactions energy: -230.427 where: short stacking energy: -103.044 Base-Backbone interact. energy: -0.914 local terms energy: -98.120235 where: bonds (distance) C4'-P energy: -20.767 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -14.270 flat angles P-C4'-P energy: -8.655 tors. eta vs tors. theta energy: -31.281 Dist. restrs. and SS energy: 7.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -304.720355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.720355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.872571 (E_RNA) where: Base-Base interactions energy: -211.941 where: short stacking energy: -87.273 Base-Backbone interact. energy: -1.135 local terms energy: -91.795838 where: bonds (distance) C4'-P energy: -16.395 bonds (distance) P-C4' energy: -21.181 flat angles C4'-P-C4' energy: -23.169 flat angles P-C4'-P energy: -19.036 tors. eta vs tors. theta energy: -12.015 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -370.196444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.196444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.370963 (E_RNA) where: Base-Base interactions energy: -246.897 where: short stacking energy: -102.796 Base-Backbone interact. energy: -0.321 local terms energy: -123.152845 where: bonds (distance) C4'-P energy: -28.604 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -24.642 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -24.489 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -392.726250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.726250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.754585 (E_RNA) where: Base-Base interactions energy: -275.604 where: short stacking energy: -113.745 Base-Backbone interact. energy: 2.188 local terms energy: -119.338503 where: bonds (distance) C4'-P energy: -24.659 bonds (distance) P-C4' energy: -20.496 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -26.982 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -372.523216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.523216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.578967 (E_RNA) where: Base-Base interactions energy: -236.895 where: short stacking energy: -100.581 Base-Backbone interact. energy: -2.293 local terms energy: -133.390295 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -30.692 flat angles C4'-P-C4' energy: -27.864 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -25.695 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -368.255442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.255442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.255442 (E_RNA) where: Base-Base interactions energy: -246.804 where: short stacking energy: -104.061 Base-Backbone interact. energy: -1.327 local terms energy: -120.776914 where: bonds (distance) C4'-P energy: -25.218 bonds (distance) P-C4' energy: -21.799 flat angles C4'-P-C4' energy: -27.227 flat angles P-C4'-P energy: -15.699 tors. eta vs tors. theta energy: -30.834 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.653 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -357.300009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.300009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.547405 (E_RNA) where: Base-Base interactions energy: -245.814 where: short stacking energy: -109.036 Base-Backbone interact. energy: -0.382 local terms energy: -111.351062 where: bonds (distance) C4'-P energy: -16.086 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -21.705 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -25.741 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -335.053813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.053813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.651454 (E_RNA) where: Base-Base interactions energy: -223.925 where: short stacking energy: -97.456 Base-Backbone interact. energy: -0.203 local terms energy: -111.523245 where: bonds (distance) C4'-P energy: -25.752 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -15.892 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -21.089 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -332.185304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.185304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.369870 (E_RNA) where: Base-Base interactions energy: -241.753 where: short stacking energy: -95.557 Base-Backbone interact. energy: 0.580 local terms energy: -91.197748 where: bonds (distance) C4'-P energy: -22.390 bonds (distance) P-C4' energy: -20.381 flat angles C4'-P-C4' energy: -19.867 flat angles P-C4'-P energy: -8.251 tors. eta vs tors. theta energy: -20.309 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -323.549880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.549880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.337517 (E_RNA) where: Base-Base interactions energy: -218.553 where: short stacking energy: -88.650 Base-Backbone interact. energy: -0.848 local terms energy: -110.936829 where: bonds (distance) C4'-P energy: -24.179 bonds (distance) P-C4' energy: -22.986 flat angles C4'-P-C4' energy: -24.103 flat angles P-C4'-P energy: -17.853 tors. eta vs tors. theta energy: -21.816 Dist. restrs. and SS energy: 6.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -288.086522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.086522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.627618 (E_RNA) where: Base-Base interactions energy: -207.356 where: short stacking energy: -79.842 Base-Backbone interact. energy: 1.144 local terms energy: -82.416086 where: bonds (distance) C4'-P energy: -14.119 bonds (distance) P-C4' energy: -20.349 flat angles C4'-P-C4' energy: -20.709 flat angles P-C4'-P energy: -14.494 tors. eta vs tors. theta energy: -12.746 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -296.393710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.393710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.651749 (E_RNA) where: Base-Base interactions energy: -218.190 where: short stacking energy: -79.880 Base-Backbone interact. energy: 0.558 local terms energy: -79.019150 where: bonds (distance) C4'-P energy: -15.902 bonds (distance) P-C4' energy: -13.346 flat angles C4'-P-C4' energy: -19.829 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -10.314 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -408.560381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.560381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.627572 (E_RNA) where: Base-Base interactions energy: -284.493 where: short stacking energy: -113.270 Base-Backbone interact. energy: -2.500 local terms energy: -121.634263 where: bonds (distance) C4'-P energy: -19.548 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -24.368 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -27.832 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -366.750281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.750281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.921285 (E_RNA) where: Base-Base interactions energy: -246.681 where: short stacking energy: -106.615 Base-Backbone interact. energy: 2.466 local terms energy: -122.706823 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -21.111 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -25.526 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -372.637460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.637460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.948364 (E_RNA) where: Base-Base interactions energy: -248.533 where: short stacking energy: -113.278 Base-Backbone interact. energy: -0.918 local terms energy: -123.918053 where: bonds (distance) C4'-P energy: -26.473 bonds (distance) P-C4' energy: -24.334 flat angles C4'-P-C4' energy: -27.252 flat angles P-C4'-P energy: -12.444 tors. eta vs tors. theta energy: -33.415 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -369.114641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.114641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.581208 (E_RNA) where: Base-Base interactions energy: -245.231 where: short stacking energy: -108.647 Base-Backbone interact. energy: -0.297 local terms energy: -124.053276 where: bonds (distance) C4'-P energy: -29.623 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -27.736 flat angles P-C4'-P energy: -14.684 tors. eta vs tors. theta energy: -26.899 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -351.454356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.454356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.547809 (E_RNA) where: Base-Base interactions energy: -235.970 where: short stacking energy: -97.763 Base-Backbone interact. energy: -0.057 local terms energy: -115.520945 where: bonds (distance) C4'-P energy: -20.721 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -24.809 flat angles P-C4'-P energy: -16.335 tors. eta vs tors. theta energy: -25.484 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -338.240502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.240502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.302865 (E_RNA) where: Base-Base interactions energy: -241.031 where: short stacking energy: -101.740 Base-Backbone interact. energy: -0.253 local terms energy: -98.690010 where: bonds (distance) C4'-P energy: -22.820 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -19.822 flat angles P-C4'-P energy: -9.315 tors. eta vs tors. theta energy: -22.958 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.671 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -324.801538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.801538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.088537 (E_RNA) where: Base-Base interactions energy: -228.924 where: short stacking energy: -84.645 Base-Backbone interact. energy: -0.230 local terms energy: -95.934725 where: bonds (distance) C4'-P energy: -19.629 bonds (distance) P-C4' energy: -24.806 flat angles C4'-P-C4' energy: -19.139 flat angles P-C4'-P energy: -13.845 tors. eta vs tors. theta energy: -18.516 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -314.878828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.878828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.700476 (E_RNA) where: Base-Base interactions energy: -225.742 where: short stacking energy: -86.076 Base-Backbone interact. energy: 0.027 local terms energy: -94.985701 where: bonds (distance) C4'-P energy: -21.807 bonds (distance) P-C4' energy: -17.189 flat angles C4'-P-C4' energy: -15.294 flat angles P-C4'-P energy: -14.696 tors. eta vs tors. theta energy: -26.000 Dist. restrs. and SS energy: 5.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -316.829798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.829798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.327619 (E_RNA) where: Base-Base interactions energy: -224.141 where: short stacking energy: -87.938 Base-Backbone interact. energy: -0.523 local terms energy: -92.663448 where: bonds (distance) C4'-P energy: -17.906 bonds (distance) P-C4' energy: -22.016 flat angles C4'-P-C4' energy: -26.263 flat angles P-C4'-P energy: -11.143 tors. eta vs tors. theta energy: -15.335 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -308.207145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.207145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.813393 (E_RNA) where: Base-Base interactions energy: -218.705 where: short stacking energy: -80.930 Base-Backbone interact. energy: 1.872 local terms energy: -91.980286 where: bonds (distance) C4'-P energy: -22.361 bonds (distance) P-C4' energy: -19.348 flat angles C4'-P-C4' energy: -13.951 flat angles P-C4'-P energy: -17.822 tors. eta vs tors. theta energy: -18.498 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -400.900565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.900565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.025430 (E_RNA) where: Base-Base interactions energy: -290.477 where: short stacking energy: -122.296 Base-Backbone interact. energy: -0.620 local terms energy: -109.928566 where: bonds (distance) C4'-P energy: -19.314 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -22.861 flat angles P-C4'-P energy: -13.011 tors. eta vs tors. theta energy: -26.975 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -376.002066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.002066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.044214 (E_RNA) where: Base-Base interactions energy: -260.376 where: short stacking energy: -114.883 Base-Backbone interact. energy: 1.787 local terms energy: -119.213192 where: bonds (distance) C4'-P energy: -22.962 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -25.339 flat angles P-C4'-P energy: -17.176 tors. eta vs tors. theta energy: -27.580 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.758 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -362.312879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.312879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.472646 (E_RNA) where: Base-Base interactions energy: -246.288 where: short stacking energy: -109.860 Base-Backbone interact. energy: -1.640 local terms energy: -114.544298 where: bonds (distance) C4'-P energy: -17.281 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -26.630 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -27.875 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -350.572607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.572607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.135558 (E_RNA) where: Base-Base interactions energy: -234.278 where: short stacking energy: -96.779 Base-Backbone interact. energy: -0.246 local terms energy: -116.610914 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -20.257 flat angles C4'-P-C4' energy: -24.045 flat angles P-C4'-P energy: -16.574 tors. eta vs tors. theta energy: -28.191 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -357.488893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.488893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.652608 (E_RNA) where: Base-Base interactions energy: -248.945 where: short stacking energy: -104.722 Base-Backbone interact. energy: -1.061 local terms energy: -107.645988 where: bonds (distance) C4'-P energy: -18.313 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -21.001 flat angles P-C4'-P energy: -16.205 tors. eta vs tors. theta energy: -26.429 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -348.970532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.970532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.344578 (E_RNA) where: Base-Base interactions energy: -244.280 where: short stacking energy: -94.993 Base-Backbone interact. energy: 1.400 local terms energy: -106.465315 where: bonds (distance) C4'-P energy: -14.068 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -22.611 flat angles P-C4'-P energy: -18.927 tors. eta vs tors. theta energy: -23.579 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -328.428333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.428333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.935073 (E_RNA) where: Base-Base interactions energy: -219.098 where: short stacking energy: -92.021 Base-Backbone interact. energy: -1.020 local terms energy: -108.816842 where: bonds (distance) C4'-P energy: -26.891 bonds (distance) P-C4' energy: -23.424 flat angles C4'-P-C4' energy: -22.284 flat angles P-C4'-P energy: -14.661 tors. eta vs tors. theta energy: -21.557 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -329.392314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.392314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.555891 (E_RNA) where: Base-Base interactions energy: -237.726 where: short stacking energy: -84.389 Base-Backbone interact. energy: 0.011 local terms energy: -91.840851 where: bonds (distance) C4'-P energy: -14.905 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -22.174 flat angles P-C4'-P energy: -13.318 tors. eta vs tors. theta energy: -15.170 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -301.743103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.743103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.107343 (E_RNA) where: Base-Base interactions energy: -215.582 where: short stacking energy: -88.024 Base-Backbone interact. energy: -0.537 local terms energy: -90.988892 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -20.279 flat angles C4'-P-C4' energy: -15.901 flat angles P-C4'-P energy: -13.091 tors. eta vs tors. theta energy: -19.598 Dist. restrs. and SS energy: 5.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -327.494654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.494654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.814530 (E_RNA) where: Base-Base interactions energy: -225.207 where: short stacking energy: -84.692 Base-Backbone interact. energy: 0.808 local terms energy: -103.415147 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -13.767 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -20.032 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -397.160455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.160455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.360639 (E_RNA) where: Base-Base interactions energy: -272.851 where: short stacking energy: -116.272 Base-Backbone interact. energy: -2.366 local terms energy: -122.144192 where: bonds (distance) C4'-P energy: -26.116 bonds (distance) P-C4' energy: -21.394 flat angles C4'-P-C4' energy: -27.218 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -27.264 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -381.168101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.168101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.311728 (E_RNA) where: Base-Base interactions energy: -246.936 where: short stacking energy: -111.614 Base-Backbone interact. energy: -1.084 local terms energy: -134.527603 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -31.003 flat angles C4'-P-C4' energy: -26.942 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: -30.318 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.236 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -366.965200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.965200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.031925 (E_RNA) where: Base-Base interactions energy: -237.955 where: short stacking energy: -103.498 Base-Backbone interact. energy: -0.161 local terms energy: -128.915504 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -26.943 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -358.562077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.562077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.827076 (E_RNA) where: Base-Base interactions energy: -237.836 where: short stacking energy: -104.836 Base-Backbone interact. energy: -0.390 local terms energy: -120.601251 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -26.228 flat angles C4'-P-C4' energy: -23.446 flat angles P-C4'-P energy: -17.314 tors. eta vs tors. theta energy: -23.987 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -364.864609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.864609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.893151 (E_RNA) where: Base-Base interactions energy: -248.127 where: short stacking energy: -102.487 Base-Backbone interact. energy: -2.199 local terms energy: -114.567434 where: bonds (distance) C4'-P energy: -29.373 bonds (distance) P-C4' energy: -19.201 flat angles C4'-P-C4' energy: -21.986 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -24.054 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -342.790109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.790109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.014326 (E_RNA) where: Base-Base interactions energy: -249.181 where: short stacking energy: -97.454 Base-Backbone interact. energy: -0.483 local terms energy: -93.350651 where: bonds (distance) C4'-P energy: -14.595 bonds (distance) P-C4' energy: -21.777 flat angles C4'-P-C4' energy: -25.307 flat angles P-C4'-P energy: -10.317 tors. eta vs tors. theta energy: -21.354 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -327.718508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.718508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.860490 (E_RNA) where: Base-Base interactions energy: -222.687 where: short stacking energy: -92.078 Base-Backbone interact. energy: -1.248 local terms energy: -103.926470 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -22.523 flat angles C4'-P-C4' energy: -24.136 flat angles P-C4'-P energy: -14.048 tors. eta vs tors. theta energy: -21.866 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -297.387867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.387867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.688771 (E_RNA) where: Base-Base interactions energy: -209.033 where: short stacking energy: -73.890 Base-Backbone interact. energy: -1.183 local terms energy: -87.472002 where: bonds (distance) C4'-P energy: -21.698 bonds (distance) P-C4' energy: -22.496 flat angles C4'-P-C4' energy: -21.807 flat angles P-C4'-P energy: -12.817 tors. eta vs tors. theta energy: -8.654 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -316.403079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.403079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.683282 (E_RNA) where: Base-Base interactions energy: -218.956 where: short stacking energy: -86.636 Base-Backbone interact. energy: 0.289 local terms energy: -98.016046 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -20.778 flat angles P-C4'-P energy: -9.427 tors. eta vs tors. theta energy: -18.676 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -295.582440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.582440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.598843 (E_RNA) where: Base-Base interactions energy: -198.371 where: short stacking energy: -77.441 Base-Backbone interact. energy: 2.195 local terms energy: -104.422265 where: bonds (distance) C4'-P energy: -17.779 bonds (distance) P-C4' energy: -19.835 flat angles C4'-P-C4' energy: -25.784 flat angles P-C4'-P energy: -16.928 tors. eta vs tors. theta energy: -24.097 Dist. restrs. and SS energy: 5.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -413.464624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.464624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.517896 (E_RNA) where: Base-Base interactions energy: -290.371 where: short stacking energy: -118.352 Base-Backbone interact. energy: -1.480 local terms energy: -121.666914 where: bonds (distance) C4'-P energy: -20.957 bonds (distance) P-C4' energy: -23.424 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -28.296 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -391.758493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.758493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.122604 (E_RNA) where: Base-Base interactions energy: -262.248 where: short stacking energy: -123.567 Base-Backbone interact. energy: -1.318 local terms energy: -129.648032 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -27.712 flat angles C4'-P-C4' energy: -27.313 flat angles P-C4'-P energy: -17.254 tors. eta vs tors. theta energy: -32.972 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.092 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -373.753714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.753714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.958479 (E_RNA) where: Base-Base interactions energy: -256.658 where: short stacking energy: -117.672 Base-Backbone interact. energy: -0.222 local terms energy: -117.078202 where: bonds (distance) C4'-P energy: -20.001 bonds (distance) P-C4' energy: -21.662 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -25.104 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -355.614466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.614466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.656898 (E_RNA) where: Base-Base interactions energy: -241.604 where: short stacking energy: -100.809 Base-Backbone interact. energy: -1.415 local terms energy: -112.638467 where: bonds (distance) C4'-P energy: -23.959 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -22.603 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -20.784 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -334.307646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.307646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.560576 (E_RNA) where: Base-Base interactions energy: -232.526 where: short stacking energy: -93.277 Base-Backbone interact. energy: 2.485 local terms energy: -104.519084 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -21.666 flat angles C4'-P-C4' energy: -20.868 flat angles P-C4'-P energy: -17.299 tors. eta vs tors. theta energy: -21.913 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -343.050332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.050332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.541126 (E_RNA) where: Base-Base interactions energy: -235.836 where: short stacking energy: -93.974 Base-Backbone interact. energy: -0.700 local terms energy: -107.005102 where: bonds (distance) C4'-P energy: -25.629 bonds (distance) P-C4' energy: -18.713 flat angles C4'-P-C4' energy: -21.616 flat angles P-C4'-P energy: -16.007 tors. eta vs tors. theta energy: -25.039 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -333.764119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.764119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.963515 (E_RNA) where: Base-Base interactions energy: -228.973 where: short stacking energy: -91.870 Base-Backbone interact. energy: -0.735 local terms energy: -104.255545 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -23.590 flat angles C4'-P-C4' energy: -22.653 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -14.279 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -338.374376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.374376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.588267 (E_RNA) where: Base-Base interactions energy: -233.700 where: short stacking energy: -92.422 Base-Backbone interact. energy: -0.992 local terms energy: -103.896423 where: bonds (distance) C4'-P energy: -23.409 bonds (distance) P-C4' energy: -25.864 flat angles C4'-P-C4' energy: -26.987 flat angles P-C4'-P energy: -11.817 tors. eta vs tors. theta energy: -15.818 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -317.966541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.966541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.060607 (E_RNA) where: Base-Base interactions energy: -219.474 where: short stacking energy: -82.652 Base-Backbone interact. energy: -0.637 local terms energy: -97.949632 where: bonds (distance) C4'-P energy: -18.459 bonds (distance) P-C4' energy: -25.070 flat angles C4'-P-C4' energy: -23.423 flat angles P-C4'-P energy: -15.854 tors. eta vs tors. theta energy: -15.144 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -263.695843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.695843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.305272 (E_RNA) where: Base-Base interactions energy: -186.502 where: short stacking energy: -84.855 Base-Backbone interact. energy: -0.424 local terms energy: -83.378956 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -13.792 flat angles C4'-P-C4' energy: -19.362 flat angles P-C4'-P energy: -12.449 tors. eta vs tors. theta energy: -13.023 Dist. restrs. and SS energy: 6.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -394.727966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.727966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.030845 (E_RNA) where: Base-Base interactions energy: -261.721 where: short stacking energy: -112.509 Base-Backbone interact. energy: -2.002 local terms energy: -131.402377 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -30.044 flat angles C4'-P-C4' energy: -23.507 flat angles P-C4'-P energy: -18.932 tors. eta vs tors. theta energy: -31.694 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -405.108484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.108484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.137748 (E_RNA) where: Base-Base interactions energy: -285.358 where: short stacking energy: -120.322 Base-Backbone interact. energy: -1.041 local terms energy: -118.738699 where: bonds (distance) C4'-P energy: -22.957 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -22.281 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -27.284 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -367.188094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.188094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.632092 (E_RNA) where: Base-Base interactions energy: -249.597 where: short stacking energy: -109.833 Base-Backbone interact. energy: -0.733 local terms energy: -117.301323 where: bonds (distance) C4'-P energy: -19.120 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -25.218 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -26.049 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -353.023917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.023917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.279126 (E_RNA) where: Base-Base interactions energy: -246.478 where: short stacking energy: -113.491 Base-Backbone interact. energy: -0.657 local terms energy: -106.143641 where: bonds (distance) C4'-P energy: -20.190 bonds (distance) P-C4' energy: -25.243 flat angles C4'-P-C4' energy: -17.550 flat angles P-C4'-P energy: -16.087 tors. eta vs tors. theta energy: -27.073 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -340.891855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.891855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.128095 (E_RNA) where: Base-Base interactions energy: -234.577 where: short stacking energy: -96.367 Base-Backbone interact. energy: -0.482 local terms energy: -106.069757 where: bonds (distance) C4'-P energy: -16.604 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -25.951 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -16.789 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -326.427191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.427191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.732481 (E_RNA) where: Base-Base interactions energy: -229.657 where: short stacking energy: -86.106 Base-Backbone interact. energy: -0.088 local terms energy: -96.987112 where: bonds (distance) C4'-P energy: -20.585 bonds (distance) P-C4' energy: -21.383 flat angles C4'-P-C4' energy: -22.903 flat angles P-C4'-P energy: -17.651 tors. eta vs tors. theta energy: -14.465 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -319.588852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.588852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.648128 (E_RNA) where: Base-Base interactions energy: -215.152 where: short stacking energy: -82.790 Base-Backbone interact. energy: 2.079 local terms energy: -106.574966 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -24.244 flat angles P-C4'-P energy: -13.637 tors. eta vs tors. theta energy: -17.981 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -313.826922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.826922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.975949 (E_RNA) where: Base-Base interactions energy: -217.813 where: short stacking energy: -90.719 Base-Backbone interact. energy: 0.354 local terms energy: -96.695911 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -19.567 flat angles C4'-P-C4' energy: -20.543 flat angles P-C4'-P energy: -18.597 tors. eta vs tors. theta energy: -15.355 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -282.168961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.168961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.547011 (E_RNA) where: Base-Base interactions energy: -189.749 where: short stacking energy: -67.045 Base-Backbone interact. energy: -0.113 local terms energy: -92.685000 where: bonds (distance) C4'-P energy: -20.896 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -22.622 flat angles P-C4'-P energy: -14.470 tors. eta vs tors. theta energy: -10.870 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -277.281672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.281672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.378369 (E_RNA) where: Base-Base interactions energy: -203.643 where: short stacking energy: -82.925 Base-Backbone interact. energy: -0.242 local terms energy: -82.493433 where: bonds (distance) C4'-P energy: -17.641 bonds (distance) P-C4' energy: -17.598 flat angles C4'-P-C4' energy: -20.208 flat angles P-C4'-P energy: -14.939 tors. eta vs tors. theta energy: -12.108 Dist. restrs. and SS energy: 9.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -390.545819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.545819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.609845 (E_RNA) where: Base-Base interactions energy: -268.777 where: short stacking energy: -115.656 Base-Backbone interact. energy: -1.258 local terms energy: -120.574777 where: bonds (distance) C4'-P energy: -22.485 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -26.185 flat angles P-C4'-P energy: -12.023 tors. eta vs tors. theta energy: -33.426 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -396.192675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.192675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.269916 (E_RNA) where: Base-Base interactions energy: -274.311 where: short stacking energy: -118.030 Base-Backbone interact. energy: -1.545 local terms energy: -120.413446 where: bonds (distance) C4'-P energy: -21.997 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -27.306 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -28.467 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -368.006281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.006281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.325045 (E_RNA) where: Base-Base interactions energy: -248.184 where: short stacking energy: -108.057 Base-Backbone interact. energy: -0.108 local terms energy: -120.033355 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -28.850 flat angles P-C4'-P energy: -17.209 tors. eta vs tors. theta energy: -21.951 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -344.334797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.334797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.432526 (E_RNA) where: Base-Base interactions energy: -237.360 where: short stacking energy: -101.287 Base-Backbone interact. energy: 0.275 local terms energy: -107.347081 where: bonds (distance) C4'-P energy: -16.283 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -23.752 flat angles P-C4'-P energy: -17.873 tors. eta vs tors. theta energy: -21.427 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -351.409377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.409377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.774555 (E_RNA) where: Base-Base interactions energy: -234.195 where: short stacking energy: -98.913 Base-Backbone interact. energy: -0.777 local terms energy: -116.802729 where: bonds (distance) C4'-P energy: -25.218 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -19.860 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -335.079090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.079090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.215371 (E_RNA) where: Base-Base interactions energy: -232.105 where: short stacking energy: -94.406 Base-Backbone interact. energy: -0.225 local terms energy: -102.886010 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -21.088 flat angles P-C4'-P energy: -12.816 tors. eta vs tors. theta energy: -18.655 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -315.940382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.940382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.161437 (E_RNA) where: Base-Base interactions energy: -224.334 where: short stacking energy: -93.306 Base-Backbone interact. energy: 1.002 local terms energy: -92.829796 where: bonds (distance) C4'-P energy: -11.631 bonds (distance) P-C4' energy: -22.715 flat angles C4'-P-C4' energy: -26.118 flat angles P-C4'-P energy: -16.882 tors. eta vs tors. theta energy: -15.483 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -325.115967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.115967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.223451 (E_RNA) where: Base-Base interactions energy: -229.209 where: short stacking energy: -89.806 Base-Backbone interact. energy: -0.590 local terms energy: -95.970450 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -19.741 flat angles P-C4'-P energy: -16.257 tors. eta vs tors. theta energy: -17.027 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -287.896694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.896694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.041715 (E_RNA) where: Base-Base interactions energy: -205.289 where: short stacking energy: -67.491 Base-Backbone interact. energy: -0.515 local terms energy: -82.237605 where: bonds (distance) C4'-P energy: -14.192 bonds (distance) P-C4' energy: -25.184 flat angles C4'-P-C4' energy: -21.835 flat angles P-C4'-P energy: -7.140 tors. eta vs tors. theta energy: -13.886 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -240.178036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.178036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.385595 (E_RNA) where: Base-Base interactions energy: -168.377 where: short stacking energy: -63.560 Base-Backbone interact. energy: -0.134 local terms energy: -80.874613 where: bonds (distance) C4'-P energy: -20.847 bonds (distance) P-C4' energy: -21.795 flat angles C4'-P-C4' energy: -20.385 flat angles P-C4'-P energy: -9.673 tors. eta vs tors. theta energy: -8.174 Dist. restrs. and SS energy: 9.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -408.860549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.860549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.056347 (E_RNA) where: Base-Base interactions energy: -285.881 where: short stacking energy: -113.524 Base-Backbone interact. energy: -0.341 local terms energy: -122.834443 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -26.686 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -24.614 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -389.817244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.817244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.902487 (E_RNA) where: Base-Base interactions energy: -269.820 where: short stacking energy: -118.031 Base-Backbone interact. energy: -1.144 local terms energy: -118.938712 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -23.675 flat angles C4'-P-C4' energy: -28.015 flat angles P-C4'-P energy: -11.366 tors. eta vs tors. theta energy: -31.904 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -370.608643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.608643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.722054 (E_RNA) where: Base-Base interactions energy: -256.864 where: short stacking energy: -111.689 Base-Backbone interact. energy: -0.800 local terms energy: -113.058138 where: bonds (distance) C4'-P energy: -24.990 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -24.816 flat angles P-C4'-P energy: -16.439 tors. eta vs tors. theta energy: -21.717 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -356.202291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.202291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.587727 (E_RNA) where: Base-Base interactions energy: -244.089 where: short stacking energy: -101.742 Base-Backbone interact. energy: -0.147 local terms energy: -112.351402 where: bonds (distance) C4'-P energy: -18.659 bonds (distance) P-C4' energy: -27.765 flat angles C4'-P-C4' energy: -24.990 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -19.813 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -354.282708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.282708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.642517 (E_RNA) where: Base-Base interactions energy: -241.310 where: short stacking energy: -94.090 Base-Backbone interact. energy: -0.644 local terms energy: -112.689088 where: bonds (distance) C4'-P energy: -17.765 bonds (distance) P-C4' energy: -28.292 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -16.343 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -341.573462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.573462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.624494 (E_RNA) where: Base-Base interactions energy: -243.470 where: short stacking energy: -91.711 Base-Backbone interact. energy: 1.375 local terms energy: -99.528888 where: bonds (distance) C4'-P energy: -15.417 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -25.701 flat angles P-C4'-P energy: -18.966 tors. eta vs tors. theta energy: -16.210 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -320.576307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.576307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.594171 (E_RNA) where: Base-Base interactions energy: -227.270 where: short stacking energy: -86.660 Base-Backbone interact. energy: 0.909 local terms energy: -94.233162 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -19.392 flat angles C4'-P-C4' energy: -15.820 flat angles P-C4'-P energy: -16.227 tors. eta vs tors. theta energy: -17.959 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -315.446409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.446409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.704149 (E_RNA) where: Base-Base interactions energy: -219.956 where: short stacking energy: -88.947 Base-Backbone interact. energy: -0.879 local terms energy: -94.868897 where: bonds (distance) C4'-P energy: -18.556 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -20.850 flat angles P-C4'-P energy: -5.606 tors. eta vs tors. theta energy: -22.708 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -302.317218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.317218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.573383 (E_RNA) where: Base-Base interactions energy: -214.170 where: short stacking energy: -79.689 Base-Backbone interact. energy: -0.849 local terms energy: -87.554497 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -20.023 flat angles C4'-P-C4' energy: -17.480 flat angles P-C4'-P energy: -16.737 tors. eta vs tors. theta energy: -11.159 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -252.389754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.389754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.885771 (E_RNA) where: Base-Base interactions energy: -177.469 where: short stacking energy: -63.971 Base-Backbone interact. energy: 0.047 local terms energy: -84.463736 where: bonds (distance) C4'-P energy: -18.973 bonds (distance) P-C4' energy: -18.013 flat angles C4'-P-C4' energy: -22.711 flat angles P-C4'-P energy: -11.800 tors. eta vs tors. theta energy: -12.967 Dist. restrs. and SS energy: 9.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -399.114622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.114622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.192713 (E_RNA) where: Base-Base interactions energy: -288.696 where: short stacking energy: -118.199 Base-Backbone interact. energy: 1.447 local terms energy: -111.943584 where: bonds (distance) C4'-P energy: -23.744 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -22.151 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -23.377 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -368.520323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.520323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.755038 (E_RNA) where: Base-Base interactions energy: -251.757 where: short stacking energy: -113.067 Base-Backbone interact. energy: -0.448 local terms energy: -116.549538 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -24.433 flat angles P-C4'-P energy: -14.493 tors. eta vs tors. theta energy: -25.156 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -370.165994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.165994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.412940 (E_RNA) where: Base-Base interactions energy: -249.929 where: short stacking energy: -111.371 Base-Backbone interact. energy: -1.055 local terms energy: -119.428999 where: bonds (distance) C4'-P energy: -23.695 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -14.420 tors. eta vs tors. theta energy: -24.646 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -361.381080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.381080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.389752 (E_RNA) where: Base-Base interactions energy: -246.823 where: short stacking energy: -89.256 Base-Backbone interact. energy: -1.271 local terms energy: -113.295522 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -23.561 flat angles P-C4'-P energy: -16.540 tors. eta vs tors. theta energy: -20.207 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -341.707650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.707650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.865230 (E_RNA) where: Base-Base interactions energy: -249.798 where: short stacking energy: -111.742 Base-Backbone interact. energy: -1.137 local terms energy: -90.929895 where: bonds (distance) C4'-P energy: -15.862 bonds (distance) P-C4' energy: -21.217 flat angles C4'-P-C4' energy: -19.388 flat angles P-C4'-P energy: -14.302 tors. eta vs tors. theta energy: -20.162 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -311.239135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.239135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.468505 (E_RNA) where: Base-Base interactions energy: -217.299 where: short stacking energy: -83.698 Base-Backbone interact. energy: -0.875 local terms energy: -93.294466 where: bonds (distance) C4'-P energy: -21.545 bonds (distance) P-C4' energy: -19.303 flat angles C4'-P-C4' energy: -21.265 flat angles P-C4'-P energy: -11.929 tors. eta vs tors. theta energy: -19.252 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -317.556822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.556822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.883174 (E_RNA) where: Base-Base interactions energy: -223.362 where: short stacking energy: -82.176 Base-Backbone interact. energy: 0.229 local terms energy: -94.750316 where: bonds (distance) C4'-P energy: -25.044 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -24.721 flat angles P-C4'-P energy: -12.425 tors. eta vs tors. theta energy: -8.208 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -335.591211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.591211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.683817 (E_RNA) where: Base-Base interactions energy: -233.893 where: short stacking energy: -92.375 Base-Backbone interact. energy: -1.353 local terms energy: -100.437782 where: bonds (distance) C4'-P energy: -18.790 bonds (distance) P-C4' energy: -26.596 flat angles C4'-P-C4' energy: -24.600 flat angles P-C4'-P energy: -12.715 tors. eta vs tors. theta energy: -17.737 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -312.241706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.241706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.369685 (E_RNA) where: Base-Base interactions energy: -216.776 where: short stacking energy: -82.951 Base-Backbone interact. energy: -0.345 local terms energy: -95.248505 where: bonds (distance) C4'-P energy: -23.669 bonds (distance) P-C4' energy: -23.012 flat angles C4'-P-C4' energy: -18.635 flat angles P-C4'-P energy: -11.147 tors. eta vs tors. theta energy: -18.785 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -257.811254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.811254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.175333 (E_RNA) where: Base-Base interactions energy: -177.539 where: short stacking energy: -74.686 Base-Backbone interact. energy: 1.058 local terms energy: -87.694877 where: bonds (distance) C4'-P energy: -10.028 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -14.999 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -16.885 Dist. restrs. and SS energy: 6.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -387.699591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.699591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.790468 (E_RNA) where: Base-Base interactions energy: -266.395 where: short stacking energy: -118.081 Base-Backbone interact. energy: -0.238 local terms energy: -121.157926 where: bonds (distance) C4'-P energy: -23.326 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -24.261 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -24.740 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -404.407006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.407006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.446588 (E_RNA) where: Base-Base interactions energy: -283.126 where: short stacking energy: -114.375 Base-Backbone interact. energy: -1.052 local terms energy: -120.268280 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -25.034 flat angles C4'-P-C4' energy: -25.338 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -26.476 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -370.369314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.369314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.818984 (E_RNA) where: Base-Base interactions energy: -253.177 where: short stacking energy: -110.066 Base-Backbone interact. energy: 0.089 local terms energy: -118.429497 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -27.613 flat angles P-C4'-P energy: -14.294 tors. eta vs tors. theta energy: -29.728 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.698 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -345.079182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.079182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.503687 (E_RNA) where: Base-Base interactions energy: -238.087 where: short stacking energy: -95.876 Base-Backbone interact. energy: -1.476 local terms energy: -105.940724 where: bonds (distance) C4'-P energy: -23.463 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -21.684 flat angles P-C4'-P energy: -14.056 tors. eta vs tors. theta energy: -21.166 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -344.137047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.137047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.148994 (E_RNA) where: Base-Base interactions energy: -226.795 where: short stacking energy: -92.073 Base-Backbone interact. energy: -0.355 local terms energy: -116.999254 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -26.861 flat angles C4'-P-C4' energy: -28.349 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -21.036 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -346.788166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.788166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.812739 (E_RNA) where: Base-Base interactions energy: -232.203 where: short stacking energy: -98.076 Base-Backbone interact. energy: -0.376 local terms energy: -114.233709 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -25.163 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -19.104 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -309.066225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.066225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.272954 (E_RNA) where: Base-Base interactions energy: -220.699 where: short stacking energy: -77.459 Base-Backbone interact. energy: -0.782 local terms energy: -87.791710 where: bonds (distance) C4'-P energy: -21.803 bonds (distance) P-C4' energy: -19.587 flat angles C4'-P-C4' energy: -21.950 flat angles P-C4'-P energy: -9.962 tors. eta vs tors. theta energy: -14.490 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -315.372772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.372772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.510496 (E_RNA) where: Base-Base interactions energy: -230.943 where: short stacking energy: -84.968 Base-Backbone interact. energy: -0.718 local terms energy: -83.849853 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -12.593 flat angles C4'-P-C4' energy: -22.580 flat angles P-C4'-P energy: -13.521 tors. eta vs tors. theta energy: -12.005 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -313.152554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.152554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.380622 (E_RNA) where: Base-Base interactions energy: -226.046 where: short stacking energy: -94.596 Base-Backbone interact. energy: -0.125 local terms energy: -87.209540 where: bonds (distance) C4'-P energy: -16.423 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -19.297 flat angles P-C4'-P energy: -14.271 tors. eta vs tors. theta energy: -12.354 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -259.848468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.848468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.359664 (E_RNA) where: Base-Base interactions energy: -183.290 where: short stacking energy: -78.333 Base-Backbone interact. energy: -0.886 local terms energy: -84.183699 where: bonds (distance) C4'-P energy: -19.603 bonds (distance) P-C4' energy: -23.566 flat angles C4'-P-C4' energy: -19.147 flat angles P-C4'-P energy: -12.116 tors. eta vs tors. theta energy: -9.752 Dist. restrs. and SS energy: 8.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -388.597710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.597710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.806343 (E_RNA) where: Base-Base interactions energy: -256.240 where: short stacking energy: -118.388 Base-Backbone interact. energy: -0.154 local terms energy: -132.412544 where: bonds (distance) C4'-P energy: -26.729 bonds (distance) P-C4' energy: -30.844 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -16.719 tors. eta vs tors. theta energy: -29.830 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -366.710563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.710563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.923034 (E_RNA) where: Base-Base interactions energy: -252.171 where: short stacking energy: -99.096 Base-Backbone interact. energy: -1.238 local terms energy: -113.513762 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -21.509 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -14.541 tors. eta vs tors. theta energy: -23.801 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -402.398570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.398570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.518171 (E_RNA) where: Base-Base interactions energy: -282.405 where: short stacking energy: -109.989 Base-Backbone interact. energy: -1.659 local terms energy: -118.454085 where: bonds (distance) C4'-P energy: -24.200 bonds (distance) P-C4' energy: -22.384 flat angles C4'-P-C4' energy: -26.234 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -26.575 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -350.960558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.960558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.056422 (E_RNA) where: Base-Base interactions energy: -235.889 where: short stacking energy: -99.322 Base-Backbone interact. energy: -0.923 local terms energy: -114.244326 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -19.423 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -334.358071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.358071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.404727 (E_RNA) where: Base-Base interactions energy: -224.838 where: short stacking energy: -87.213 Base-Backbone interact. energy: -0.911 local terms energy: -108.656349 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -24.700 flat angles P-C4'-P energy: -16.738 tors. eta vs tors. theta energy: -18.533 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -348.792402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.792402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.048988 (E_RNA) where: Base-Base interactions energy: -245.734 where: short stacking energy: -107.168 Base-Backbone interact. energy: 1.531 local terms energy: -104.845860 where: bonds (distance) C4'-P energy: -11.382 bonds (distance) P-C4' energy: -21.597 flat angles C4'-P-C4' energy: -25.793 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -25.494 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -328.880228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.880228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.227348 (E_RNA) where: Base-Base interactions energy: -223.786 where: short stacking energy: -94.357 Base-Backbone interact. energy: -1.569 local terms energy: -103.871770 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -16.302 flat angles C4'-P-C4' energy: -24.873 flat angles P-C4'-P energy: -15.179 tors. eta vs tors. theta energy: -21.360 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -317.533934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.533934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.072389 (E_RNA) where: Base-Base interactions energy: -220.076 where: short stacking energy: -92.700 Base-Backbone interact. energy: -0.229 local terms energy: -97.768003 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -18.989 flat angles C4'-P-C4' energy: -19.210 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -17.826 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -294.329381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.329381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.499377 (E_RNA) where: Base-Base interactions energy: -212.414 where: short stacking energy: -84.060 Base-Backbone interact. energy: -0.422 local terms energy: -81.663590 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -9.870 flat angles C4'-P-C4' energy: -18.727 flat angles P-C4'-P energy: -11.555 tors. eta vs tors. theta energy: -16.022 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -287.344037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.344037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.806857 (E_RNA) where: Base-Base interactions energy: -194.254 where: short stacking energy: -80.597 Base-Backbone interact. energy: -0.952 local terms energy: -99.600487 where: bonds (distance) C4'-P energy: -22.912 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -24.008 flat angles P-C4'-P energy: -9.502 tors. eta vs tors. theta energy: -18.847 Dist. restrs. and SS energy: 7.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -392.923689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.923689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.951817 (E_RNA) where: Base-Base interactions energy: -267.941 where: short stacking energy: -126.581 Base-Backbone interact. energy: -0.468 local terms energy: -124.542059 where: bonds (distance) C4'-P energy: -22.449 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -14.704 tors. eta vs tors. theta energy: -31.549 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -381.137042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.137042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.228402 (E_RNA) where: Base-Base interactions energy: -266.521 where: short stacking energy: -120.815 Base-Backbone interact. energy: -0.373 local terms energy: -115.373382 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -27.047 flat angles P-C4'-P energy: -14.719 tors. eta vs tors. theta energy: -27.839 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.039 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -398.205864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.205864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.258522 (E_RNA) where: Base-Base interactions energy: -278.639 where: short stacking energy: -111.015 Base-Backbone interact. energy: -2.444 local terms energy: -117.175990 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -25.181 flat angles P-C4'-P energy: -16.067 tors. eta vs tors. theta energy: -26.118 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -380.753285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.753285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.765435 (E_RNA) where: Base-Base interactions energy: -264.757 where: short stacking energy: -104.881 Base-Backbone interact. energy: -0.887 local terms energy: -115.121174 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -26.780 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: -19.117 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -352.071026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.071026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.154372 (E_RNA) where: Base-Base interactions energy: -238.909 where: short stacking energy: -100.904 Base-Backbone interact. energy: -0.670 local terms energy: -112.575527 where: bonds (distance) C4'-P energy: -22.474 bonds (distance) P-C4' energy: -24.212 flat angles C4'-P-C4' energy: -22.650 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -23.878 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -330.941130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.941130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.382382 (E_RNA) where: Base-Base interactions energy: -219.159 where: short stacking energy: -87.418 Base-Backbone interact. energy: -0.598 local terms energy: -111.626243 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -25.974 flat angles P-C4'-P energy: -11.197 tors. eta vs tors. theta energy: -23.844 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -322.901639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.901639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.045474 (E_RNA) where: Base-Base interactions energy: -221.426 where: short stacking energy: -91.614 Base-Backbone interact. energy: -0.012 local terms energy: -101.607614 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -17.902 flat angles P-C4'-P energy: -12.094 tors. eta vs tors. theta energy: -21.413 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -304.243627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.243627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.277324 (E_RNA) where: Base-Base interactions energy: -214.507 where: short stacking energy: -76.950 Base-Backbone interact. energy: -0.591 local terms energy: -89.178520 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -15.788 flat angles P-C4'-P energy: -10.210 tors. eta vs tors. theta energy: -11.314 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -319.946295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.946295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.416780 (E_RNA) where: Base-Base interactions energy: -232.070 where: short stacking energy: -96.720 Base-Backbone interact. energy: -0.638 local terms energy: -87.708150 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -16.036 flat angles P-C4'-P energy: -1.178 tors. eta vs tors. theta energy: -19.045 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -280.206819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.206819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.242026 (E_RNA) where: Base-Base interactions energy: -194.897 where: short stacking energy: -85.439 Base-Backbone interact. energy: 3.470 local terms energy: -97.815335 where: bonds (distance) C4'-P energy: -27.284 bonds (distance) P-C4' energy: -19.668 flat angles C4'-P-C4' energy: -16.191 flat angles P-C4'-P energy: -15.221 tors. eta vs tors. theta energy: -19.452 Dist. restrs. and SS energy: 9.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -362.159672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.159672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.527076 (E_RNA) where: Base-Base interactions energy: -243.423 where: short stacking energy: -105.422 Base-Backbone interact. energy: -0.546 local terms energy: -118.557703 where: bonds (distance) C4'-P energy: -25.136 bonds (distance) P-C4' energy: -24.711 flat angles C4'-P-C4' energy: -27.410 flat angles P-C4'-P energy: -16.550 tors. eta vs tors. theta energy: -24.751 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -394.515024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.515024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.616789 (E_RNA) where: Base-Base interactions energy: -281.378 where: short stacking energy: -112.267 Base-Backbone interact. energy: -1.058 local terms energy: -112.181340 where: bonds (distance) C4'-P energy: -22.022 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -27.268 flat angles P-C4'-P energy: -13.944 tors. eta vs tors. theta energy: -22.807 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -388.802586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.802586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.802586 (E_RNA) where: Base-Base interactions energy: -273.260 where: short stacking energy: -121.802 Base-Backbone interact. energy: -1.930 local terms energy: -113.611793 where: bonds (distance) C4'-P energy: -19.818 bonds (distance) P-C4' energy: -25.021 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -13.016 tors. eta vs tors. theta energy: -26.839 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -377.653805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.653805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.854015 (E_RNA) where: Base-Base interactions energy: -259.211 where: short stacking energy: -114.659 Base-Backbone interact. energy: 0.446 local terms energy: -119.089015 where: bonds (distance) C4'-P energy: -23.235 bonds (distance) P-C4' energy: -21.118 flat angles C4'-P-C4' energy: -27.811 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -28.703 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -370.905819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.905819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.951448 (E_RNA) where: Base-Base interactions energy: -272.277 where: short stacking energy: -111.830 Base-Backbone interact. energy: -0.888 local terms energy: -97.786794 where: bonds (distance) C4'-P energy: -17.372 bonds (distance) P-C4' energy: -21.835 flat angles C4'-P-C4' energy: -24.555 flat angles P-C4'-P energy: -11.877 tors. eta vs tors. theta energy: -22.148 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -339.087226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.087226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.385176 (E_RNA) where: Base-Base interactions energy: -233.527 where: short stacking energy: -98.466 Base-Backbone interact. energy: 0.056 local terms energy: -105.914757 where: bonds (distance) C4'-P energy: -17.851 bonds (distance) P-C4' energy: -20.318 flat angles C4'-P-C4' energy: -26.585 flat angles P-C4'-P energy: -14.957 tors. eta vs tors. theta energy: -26.203 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -313.688453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.688453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.743694 (E_RNA) where: Base-Base interactions energy: -225.497 where: short stacking energy: -94.440 Base-Backbone interact. energy: -0.402 local terms energy: -87.844793 where: bonds (distance) C4'-P energy: -13.638 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -20.731 flat angles P-C4'-P energy: -7.668 tors. eta vs tors. theta energy: -21.807 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -308.518772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.518772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.917713 (E_RNA) where: Base-Base interactions energy: -212.280 where: short stacking energy: -77.585 Base-Backbone interact. energy: -0.525 local terms energy: -96.112205 where: bonds (distance) C4'-P energy: -23.679 bonds (distance) P-C4' energy: -23.618 flat angles C4'-P-C4' energy: -21.209 flat angles P-C4'-P energy: -11.246 tors. eta vs tors. theta energy: -16.361 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -324.627010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.627010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.873734 (E_RNA) where: Base-Base interactions energy: -219.853 where: short stacking energy: -89.517 Base-Backbone interact. energy: -1.028 local terms energy: -103.992664 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -21.740 flat angles C4'-P-C4' energy: -21.097 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -16.932 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -255.521837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.521837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.769532 (E_RNA) where: Base-Base interactions energy: -172.007 where: short stacking energy: -66.740 Base-Backbone interact. energy: -1.547 local terms energy: -90.215667 where: bonds (distance) C4'-P energy: -18.295 bonds (distance) P-C4' energy: -25.794 flat angles C4'-P-C4' energy: -20.499 flat angles P-C4'-P energy: -14.439 tors. eta vs tors. theta energy: -11.188 Dist. restrs. and SS energy: 8.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -399.662881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.662881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.836678 (E_RNA) where: Base-Base interactions energy: -273.705 where: short stacking energy: -105.068 Base-Backbone interact. energy: -0.990 local terms energy: -125.142406 where: bonds (distance) C4'-P energy: -26.324 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -22.485 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -374.590662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.590662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.694696 (E_RNA) where: Base-Base interactions energy: -246.631 where: short stacking energy: -118.827 Base-Backbone interact. energy: -0.544 local terms energy: -127.519992 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -28.160 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -28.107 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -366.907684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.907684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.496778 (E_RNA) where: Base-Base interactions energy: -255.050 where: short stacking energy: -116.220 Base-Backbone interact. energy: -0.126 local terms energy: -112.321074 where: bonds (distance) C4'-P energy: -21.843 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -25.781 flat angles P-C4'-P energy: -13.472 tors. eta vs tors. theta energy: -28.178 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -374.666810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.666810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.781256 (E_RNA) where: Base-Base interactions energy: -252.904 where: short stacking energy: -106.160 Base-Backbone interact. energy: -0.399 local terms energy: -121.598127 where: bonds (distance) C4'-P energy: -23.454 bonds (distance) P-C4' energy: -29.961 flat angles C4'-P-C4' energy: -24.746 flat angles P-C4'-P energy: -18.017 tors. eta vs tors. theta energy: -25.419 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -356.504037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.504037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.724874 (E_RNA) where: Base-Base interactions energy: -236.225 where: short stacking energy: -98.779 Base-Backbone interact. energy: -0.233 local terms energy: -120.266845 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -24.751 flat angles P-C4'-P energy: -19.668 tors. eta vs tors. theta energy: -25.948 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -353.839915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.839915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.884724 (E_RNA) where: Base-Base interactions energy: -251.491 where: short stacking energy: -99.504 Base-Backbone interact. energy: -1.417 local terms energy: -100.976979 where: bonds (distance) C4'-P energy: -21.711 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -21.722 flat angles P-C4'-P energy: -15.216 tors. eta vs tors. theta energy: -20.168 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -319.301254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.301254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.394775 (E_RNA) where: Base-Base interactions energy: -221.760 where: short stacking energy: -88.895 Base-Backbone interact. energy: -0.148 local terms energy: -97.486924 where: bonds (distance) C4'-P energy: -12.542 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -27.247 flat angles P-C4'-P energy: -13.573 tors. eta vs tors. theta energy: -22.111 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -300.468620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.468620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.639926 (E_RNA) where: Base-Base interactions energy: -205.973 where: short stacking energy: -75.717 Base-Backbone interact. energy: -0.627 local terms energy: -94.040439 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -20.271 flat angles C4'-P-C4' energy: -19.519 flat angles P-C4'-P energy: -14.992 tors. eta vs tors. theta energy: -15.879 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -331.250875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.250875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.685027 (E_RNA) where: Base-Base interactions energy: -228.926 where: short stacking energy: -89.278 Base-Backbone interact. energy: 0.458 local terms energy: -103.216795 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -24.016 flat angles C4'-P-C4' energy: -21.707 flat angles P-C4'-P energy: -15.585 tors. eta vs tors. theta energy: -19.093 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -264.302515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.302515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.785542 (E_RNA) where: Base-Base interactions energy: -180.455 where: short stacking energy: -77.429 Base-Backbone interact. energy: 0.793 local terms energy: -92.123191 where: bonds (distance) C4'-P energy: -17.959 bonds (distance) P-C4' energy: -26.101 flat angles C4'-P-C4' energy: -21.004 flat angles P-C4'-P energy: -11.435 tors. eta vs tors. theta energy: -15.625 Dist. restrs. and SS energy: 7.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -387.457202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.457202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.587127 (E_RNA) where: Base-Base interactions energy: -270.768 where: short stacking energy: -106.502 Base-Backbone interact. energy: -1.606 local terms energy: -115.213241 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -16.702 tors. eta vs tors. theta energy: -21.875 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -359.506775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.506775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.642761 (E_RNA) where: Base-Base interactions energy: -252.742 where: short stacking energy: -105.063 Base-Backbone interact. energy: 0.013 local terms energy: -106.913890 where: bonds (distance) C4'-P energy: -20.426 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -21.291 flat angles P-C4'-P energy: -16.016 tors. eta vs tors. theta energy: -22.593 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -366.295416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.295416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.478378 (E_RNA) where: Base-Base interactions energy: -257.339 where: short stacking energy: -112.024 Base-Backbone interact. energy: -0.618 local terms energy: -108.521161 where: bonds (distance) C4'-P energy: -20.788 bonds (distance) P-C4' energy: -20.766 flat angles C4'-P-C4' energy: -21.824 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -25.832 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -360.072175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.072175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.072175 (E_RNA) where: Base-Base interactions energy: -245.752 where: short stacking energy: -109.195 Base-Backbone interact. energy: -0.123 local terms energy: -114.196896 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -23.499 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -24.118 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -373.098060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.098060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.386219 (E_RNA) where: Base-Base interactions energy: -267.774 where: short stacking energy: -122.045 Base-Backbone interact. energy: 0.328 local terms energy: -105.940209 where: bonds (distance) C4'-P energy: -14.800 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -23.879 flat angles P-C4'-P energy: -15.748 tors. eta vs tors. theta energy: -27.321 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -357.354522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.354522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.426059 (E_RNA) where: Base-Base interactions energy: -247.801 where: short stacking energy: -93.172 Base-Backbone interact. energy: -1.148 local terms energy: -108.476898 where: bonds (distance) C4'-P energy: -24.101 bonds (distance) P-C4' energy: -28.810 flat angles C4'-P-C4' energy: -23.494 flat angles P-C4'-P energy: -13.961 tors. eta vs tors. theta energy: -18.111 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -327.022697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.022697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.080855 (E_RNA) where: Base-Base interactions energy: -224.417 where: short stacking energy: -90.627 Base-Backbone interact. energy: -0.674 local terms energy: -101.989848 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -21.551 flat angles C4'-P-C4' energy: -21.450 flat angles P-C4'-P energy: -15.847 tors. eta vs tors. theta energy: -21.343 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -307.693412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.693412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.808588 (E_RNA) where: Base-Base interactions energy: -218.402 where: short stacking energy: -85.876 Base-Backbone interact. energy: -0.125 local terms energy: -89.281267 where: bonds (distance) C4'-P energy: -21.857 bonds (distance) P-C4' energy: -14.353 flat angles C4'-P-C4' energy: -20.130 flat angles P-C4'-P energy: -12.137 tors. eta vs tors. theta energy: -20.804 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -311.376908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.376908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.706685 (E_RNA) where: Base-Base interactions energy: -219.880 where: short stacking energy: -86.453 Base-Backbone interact. energy: 0.774 local terms energy: -92.600352 where: bonds (distance) C4'-P energy: -18.230 bonds (distance) P-C4' energy: -22.625 flat angles C4'-P-C4' energy: -23.739 flat angles P-C4'-P energy: -14.594 tors. eta vs tors. theta energy: -13.413 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -266.859789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.859789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.433590 (E_RNA) where: Base-Base interactions energy: -187.474 where: short stacking energy: -71.190 Base-Backbone interact. energy: -1.297 local terms energy: -83.662265 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -23.193 flat angles C4'-P-C4' energy: -16.090 flat angles P-C4'-P energy: -8.516 tors. eta vs tors. theta energy: -12.240 Dist. restrs. and SS energy: 5.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -386.747436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.747436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.011094 (E_RNA) where: Base-Base interactions energy: -275.105 where: short stacking energy: -107.511 Base-Backbone interact. energy: -1.153 local terms energy: -110.752752 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -24.545 flat angles P-C4'-P energy: -15.112 tors. eta vs tors. theta energy: -20.201 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -371.057884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.057884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.313177 (E_RNA) where: Base-Base interactions energy: -255.512 where: short stacking energy: -108.981 Base-Backbone interact. energy: -0.307 local terms energy: -115.494222 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -26.962 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -23.292 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -365.040185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.040185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.203899 (E_RNA) where: Base-Base interactions energy: -251.255 where: short stacking energy: -114.672 Base-Backbone interact. energy: 0.888 local terms energy: -114.836470 where: bonds (distance) C4'-P energy: -19.857 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -23.404 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -26.102 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -336.672399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.672399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.738814 (E_RNA) where: Base-Base interactions energy: -226.803 where: short stacking energy: -89.531 Base-Backbone interact. energy: -0.347 local terms energy: -109.589410 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -24.213 flat angles P-C4'-P energy: -15.525 tors. eta vs tors. theta energy: -22.434 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -370.425942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.425942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.442532 (E_RNA) where: Base-Base interactions energy: -255.264 where: short stacking energy: -92.735 Base-Backbone interact. energy: -1.886 local terms energy: -113.293350 where: bonds (distance) C4'-P energy: -20.930 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -22.953 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -25.334 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -354.091947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.091947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.258723 (E_RNA) where: Base-Base interactions energy: -240.771 where: short stacking energy: -94.825 Base-Backbone interact. energy: 0.780 local terms energy: -114.708098 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -17.683 flat angles C4'-P-C4' energy: -24.803 flat angles P-C4'-P energy: -16.853 tors. eta vs tors. theta energy: -29.278 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -303.317457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.317457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.732287 (E_RNA) where: Base-Base interactions energy: -207.041 where: short stacking energy: -85.202 Base-Backbone interact. energy: -1.479 local terms energy: -95.212701 where: bonds (distance) C4'-P energy: -19.182 bonds (distance) P-C4' energy: -20.824 flat angles C4'-P-C4' energy: -23.294 flat angles P-C4'-P energy: -14.933 tors. eta vs tors. theta energy: -16.981 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -324.440265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.440265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.441798 (E_RNA) where: Base-Base interactions energy: -218.749 where: short stacking energy: -81.328 Base-Backbone interact. energy: -0.732 local terms energy: -104.960816 where: bonds (distance) C4'-P energy: -23.355 bonds (distance) P-C4' energy: -22.801 flat angles C4'-P-C4' energy: -23.718 flat angles P-C4'-P energy: -16.423 tors. eta vs tors. theta energy: -18.663 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -297.607896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.607896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.078962 (E_RNA) where: Base-Base interactions energy: -203.074 where: short stacking energy: -72.455 Base-Backbone interact. energy: 0.122 local terms energy: -95.126929 where: bonds (distance) C4'-P energy: -21.368 bonds (distance) P-C4' energy: -19.621 flat angles C4'-P-C4' energy: -23.288 flat angles P-C4'-P energy: -17.903 tors. eta vs tors. theta energy: -12.947 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -258.661265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.661265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.656880 (E_RNA) where: Base-Base interactions energy: -187.343 where: short stacking energy: -76.370 Base-Backbone interact. energy: -0.929 local terms energy: -76.384797 where: bonds (distance) C4'-P energy: -17.678 bonds (distance) P-C4' energy: -13.973 flat angles C4'-P-C4' energy: -20.020 flat angles P-C4'-P energy: -10.320 tors. eta vs tors. theta energy: -14.395 Dist. restrs. and SS energy: 5.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -404.242377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.242377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.253331 (E_RNA) where: Base-Base interactions energy: -285.793 where: short stacking energy: -107.933 Base-Backbone interact. energy: -2.200 local terms energy: -116.259634 where: bonds (distance) C4'-P energy: -26.195 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -26.099 flat angles P-C4'-P energy: -17.812 tors. eta vs tors. theta energy: -20.715 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -377.631683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.631683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.679814 (E_RNA) where: Base-Base interactions energy: -258.468 where: short stacking energy: -111.071 Base-Backbone interact. energy: -0.819 local terms energy: -118.393661 where: bonds (distance) C4'-P energy: -26.853 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -22.046 flat angles P-C4'-P energy: -14.350 tors. eta vs tors. theta energy: -28.270 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -389.399057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.399057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.463213 (E_RNA) where: Base-Base interactions energy: -284.657 where: short stacking energy: -119.383 Base-Backbone interact. energy: -0.382 local terms energy: -104.423855 where: bonds (distance) C4'-P energy: -15.024 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -19.640 flat angles P-C4'-P energy: -15.750 tors. eta vs tors. theta energy: -25.684 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -375.483085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.483085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.809649 (E_RNA) where: Base-Base interactions energy: -247.178 where: short stacking energy: -90.406 Base-Backbone interact. energy: -1.047 local terms energy: -127.584063 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -27.547 flat angles C4'-P-C4' energy: -27.531 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -22.933 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -338.623626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.623626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.907925 (E_RNA) where: Base-Base interactions energy: -235.504 where: short stacking energy: -92.762 Base-Backbone interact. energy: -0.150 local terms energy: -103.254279 where: bonds (distance) C4'-P energy: -26.302 bonds (distance) P-C4' energy: -22.209 flat angles C4'-P-C4' energy: -20.949 flat angles P-C4'-P energy: -14.653 tors. eta vs tors. theta energy: -19.141 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -323.373654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.373654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.502253 (E_RNA) where: Base-Base interactions energy: -220.209 where: short stacking energy: -94.125 Base-Backbone interact. energy: -0.914 local terms energy: -102.378650 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -28.069 flat angles C4'-P-C4' energy: -19.437 flat angles P-C4'-P energy: -11.465 tors. eta vs tors. theta energy: -21.934 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -336.080682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.080682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.156486 (E_RNA) where: Base-Base interactions energy: -232.148 where: short stacking energy: -93.914 Base-Backbone interact. energy: -0.226 local terms energy: -106.041076 where: bonds (distance) C4'-P energy: -21.513 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -19.073 flat angles P-C4'-P energy: -17.432 tors. eta vs tors. theta energy: -20.200 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.259 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -310.889134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.889134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.389746 (E_RNA) where: Base-Base interactions energy: -226.031 where: short stacking energy: -86.629 Base-Backbone interact. energy: -0.555 local terms energy: -84.804152 where: bonds (distance) C4'-P energy: -17.489 bonds (distance) P-C4' energy: -18.282 flat angles C4'-P-C4' energy: -20.550 flat angles P-C4'-P energy: -16.544 tors. eta vs tors. theta energy: -11.939 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -303.239072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.239072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.595302 (E_RNA) where: Base-Base interactions energy: -210.772 where: short stacking energy: -85.666 Base-Backbone interact. energy: 0.652 local terms energy: -93.475300 where: bonds (distance) C4'-P energy: -14.350 bonds (distance) P-C4' energy: -22.236 flat angles C4'-P-C4' energy: -19.393 flat angles P-C4'-P energy: -17.035 tors. eta vs tors. theta energy: -20.460 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -266.067871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.067871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.719354 (E_RNA) where: Base-Base interactions energy: -187.398 where: short stacking energy: -83.884 Base-Backbone interact. energy: 0.152 local terms energy: -84.473392 where: bonds (distance) C4'-P energy: -13.914 bonds (distance) P-C4' energy: -19.437 flat angles C4'-P-C4' energy: -21.401 flat angles P-C4'-P energy: -12.762 tors. eta vs tors. theta energy: -16.958 Dist. restrs. and SS energy: 5.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -402.091957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.091957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.091957 (E_RNA) where: Base-Base interactions energy: -281.277 where: short stacking energy: -109.640 Base-Backbone interact. energy: -2.442 local terms energy: -118.372860 where: bonds (distance) C4'-P energy: -27.615 bonds (distance) P-C4' energy: -21.516 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -15.070 tors. eta vs tors. theta energy: -24.477 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -383.400737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.400737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.467784 (E_RNA) where: Base-Base interactions energy: -272.149 where: short stacking energy: -124.478 Base-Backbone interact. energy: -0.420 local terms energy: -110.899617 where: bonds (distance) C4'-P energy: -24.038 bonds (distance) P-C4' energy: -19.714 flat angles C4'-P-C4' energy: -18.869 flat angles P-C4'-P energy: -17.086 tors. eta vs tors. theta energy: -31.194 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -373.690048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.690048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.707977 (E_RNA) where: Base-Base interactions energy: -253.281 where: short stacking energy: -102.119 Base-Backbone interact. energy: -0.979 local terms energy: -119.448337 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -27.101 flat angles P-C4'-P energy: -17.974 tors. eta vs tors. theta energy: -22.028 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -374.754149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.754149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.767739 (E_RNA) where: Base-Base interactions energy: -264.025 where: short stacking energy: -108.044 Base-Backbone interact. energy: -0.183 local terms energy: -110.559328 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -24.731 flat angles P-C4'-P energy: -17.709 tors. eta vs tors. theta energy: -18.785 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -348.993773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.993773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.000815 (E_RNA) where: Base-Base interactions energy: -233.258 where: short stacking energy: -96.799 Base-Backbone interact. energy: -0.082 local terms energy: -115.661268 where: bonds (distance) C4'-P energy: -24.829 bonds (distance) P-C4' energy: -23.568 flat angles C4'-P-C4' energy: -22.142 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -22.910 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -315.570899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.570899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.851277 (E_RNA) where: Base-Base interactions energy: -215.030 where: short stacking energy: -85.547 Base-Backbone interact. energy: -0.522 local terms energy: -100.299622 where: bonds (distance) C4'-P energy: -22.917 bonds (distance) P-C4' energy: -25.540 flat angles C4'-P-C4' energy: -19.813 flat angles P-C4'-P energy: -17.800 tors. eta vs tors. theta energy: -14.230 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -312.307827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.307827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.428089 (E_RNA) where: Base-Base interactions energy: -207.724 where: short stacking energy: -83.394 Base-Backbone interact. energy: -0.745 local terms energy: -103.958823 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -17.027 flat angles C4'-P-C4' energy: -26.943 flat angles P-C4'-P energy: -18.890 tors. eta vs tors. theta energy: -14.930 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -320.653130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.653130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.876218 (E_RNA) where: Base-Base interactions energy: -220.008 where: short stacking energy: -91.248 Base-Backbone interact. energy: -0.496 local terms energy: -100.372192 where: bonds (distance) C4'-P energy: -20.336 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -21.650 flat angles P-C4'-P energy: -14.791 tors. eta vs tors. theta energy: -17.794 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -304.313153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.313153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.621431 (E_RNA) where: Base-Base interactions energy: -209.655 where: short stacking energy: -83.622 Base-Backbone interact. energy: -0.462 local terms energy: -94.504373 where: bonds (distance) C4'-P energy: -11.375 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -19.017 flat angles P-C4'-P energy: -18.783 tors. eta vs tors. theta energy: -18.874 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -258.431116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.431116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.292215 (E_RNA) where: Base-Base interactions energy: -174.103 where: short stacking energy: -69.540 Base-Backbone interact. energy: 0.195 local terms energy: -89.384246 where: bonds (distance) C4'-P energy: -28.083 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -24.429 flat angles P-C4'-P energy: -2.949 tors. eta vs tors. theta energy: -12.692 Dist. restrs. and SS energy: 4.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -416.673973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.673973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.725351 (E_RNA) where: Base-Base interactions energy: -296.624 where: short stacking energy: -121.252 Base-Backbone interact. energy: -2.191 local terms energy: -117.910760 where: bonds (distance) C4'-P energy: -21.314 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -28.470 flat angles P-C4'-P energy: -17.163 tors. eta vs tors. theta energy: -25.991 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -391.858050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.858050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.166432 (E_RNA) where: Base-Base interactions energy: -270.036 where: short stacking energy: -122.197 Base-Backbone interact. energy: 0.311 local terms energy: -122.440837 where: bonds (distance) C4'-P energy: -16.892 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -26.319 flat angles P-C4'-P energy: -17.084 tors. eta vs tors. theta energy: -33.961 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -382.914631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.914631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.093605 (E_RNA) where: Base-Base interactions energy: -259.492 where: short stacking energy: -104.316 Base-Backbone interact. energy: -0.499 local terms energy: -123.103155 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -26.563 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -22.934 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -356.058550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.058550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.172635 (E_RNA) where: Base-Base interactions energy: -246.339 where: short stacking energy: -105.201 Base-Backbone interact. energy: -0.298 local terms energy: -110.026027 where: bonds (distance) C4'-P energy: -15.907 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -23.790 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -24.428 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -365.824362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.824362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.982262 (E_RNA) where: Base-Base interactions energy: -251.184 where: short stacking energy: -107.707 Base-Backbone interact. energy: -0.260 local terms energy: -114.537918 where: bonds (distance) C4'-P energy: -21.613 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -26.625 flat angles P-C4'-P energy: -18.471 tors. eta vs tors. theta energy: -20.742 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -330.805524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.805524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.852894 (E_RNA) where: Base-Base interactions energy: -236.703 where: short stacking energy: -91.628 Base-Backbone interact. energy: -0.008 local terms energy: -94.142563 where: bonds (distance) C4'-P energy: -19.789 bonds (distance) P-C4' energy: -21.973 flat angles C4'-P-C4' energy: -20.005 flat angles P-C4'-P energy: -15.738 tors. eta vs tors. theta energy: -16.638 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -332.900545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.900545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.062718 (E_RNA) where: Base-Base interactions energy: -220.025 where: short stacking energy: -87.877 Base-Backbone interact. energy: -1.069 local terms energy: -111.968826 where: bonds (distance) C4'-P energy: -25.426 bonds (distance) P-C4' energy: -24.770 flat angles C4'-P-C4' energy: -27.584 flat angles P-C4'-P energy: -14.023 tors. eta vs tors. theta energy: -20.166 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -320.848930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.848930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.079443 (E_RNA) where: Base-Base interactions energy: -221.452 where: short stacking energy: -83.397 Base-Backbone interact. energy: -0.590 local terms energy: -99.037926 where: bonds (distance) C4'-P energy: -28.422 bonds (distance) P-C4' energy: -23.619 flat angles C4'-P-C4' energy: -16.625 flat angles P-C4'-P energy: -16.234 tors. eta vs tors. theta energy: -14.138 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -323.456206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.456206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.936675 (E_RNA) where: Base-Base interactions energy: -208.559 where: short stacking energy: -86.064 Base-Backbone interact. energy: -0.382 local terms energy: -114.995912 where: bonds (distance) C4'-P energy: -19.558 bonds (distance) P-C4' energy: -23.777 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -18.633 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -265.872537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.872537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.364115 (E_RNA) where: Base-Base interactions energy: -178.367 where: short stacking energy: -75.321 Base-Backbone interact. energy: -0.540 local terms energy: -95.456584 where: bonds (distance) C4'-P energy: -21.119 bonds (distance) P-C4' energy: -23.729 flat angles C4'-P-C4' energy: -20.899 flat angles P-C4'-P energy: -16.436 tors. eta vs tors. theta energy: -13.273 Dist. restrs. and SS energy: 8.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -414.876042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.876042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.922117 (E_RNA) where: Base-Base interactions energy: -282.338 where: short stacking energy: -116.904 Base-Backbone interact. energy: -3.458 local terms energy: -129.126713 where: bonds (distance) C4'-P energy: -29.950 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -22.577 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -27.568 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -374.966663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.966663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.986794 (E_RNA) where: Base-Base interactions energy: -256.425 where: short stacking energy: -116.321 Base-Backbone interact. energy: -0.603 local terms energy: -117.959512 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -23.062 flat angles P-C4'-P energy: -13.749 tors. eta vs tors. theta energy: -32.331 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -374.552773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.552773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.669099 (E_RNA) where: Base-Base interactions energy: -258.368 where: short stacking energy: -110.903 Base-Backbone interact. energy: -1.014 local terms energy: -115.959445 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -22.688 flat angles P-C4'-P energy: -13.373 tors. eta vs tors. theta energy: -27.910 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.673 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -368.299245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.299245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.498842 (E_RNA) where: Base-Base interactions energy: -255.367 where: short stacking energy: -97.258 Base-Backbone interact. energy: -1.000 local terms energy: -112.131866 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -23.921 flat angles C4'-P-C4' energy: -24.474 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -22.905 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -358.340470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.340470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.828535 (E_RNA) where: Base-Base interactions energy: -245.503 where: short stacking energy: -100.520 Base-Backbone interact. energy: -0.789 local terms energy: -112.536514 where: bonds (distance) C4'-P energy: -16.013 bonds (distance) P-C4' energy: -19.941 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -24.507 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -338.594193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.594193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.876153 (E_RNA) where: Base-Base interactions energy: -234.717 where: short stacking energy: -87.176 Base-Backbone interact. energy: -0.696 local terms energy: -103.462989 where: bonds (distance) C4'-P energy: -25.843 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -19.841 flat angles P-C4'-P energy: -12.679 tors. eta vs tors. theta energy: -17.820 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -323.653430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.653430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.769317 (E_RNA) where: Base-Base interactions energy: -234.113 where: short stacking energy: -81.179 Base-Backbone interact. energy: -0.968 local terms energy: -88.688035 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -20.244 flat angles C4'-P-C4' energy: -17.035 flat angles P-C4'-P energy: -10.280 tors. eta vs tors. theta energy: -16.824 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -318.019197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.019197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.121770 (E_RNA) where: Base-Base interactions energy: -227.750 where: short stacking energy: -84.137 Base-Backbone interact. energy: -0.664 local terms energy: -89.707386 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -13.790 flat angles C4'-P-C4' energy: -20.354 flat angles P-C4'-P energy: -16.818 tors. eta vs tors. theta energy: -16.745 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -300.424045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.424045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.585692 (E_RNA) where: Base-Base interactions energy: -212.341 where: short stacking energy: -75.059 Base-Backbone interact. energy: -0.817 local terms energy: -87.427700 where: bonds (distance) C4'-P energy: -17.032 bonds (distance) P-C4' energy: -21.592 flat angles C4'-P-C4' energy: -22.496 flat angles P-C4'-P energy: -12.946 tors. eta vs tors. theta energy: -13.362 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -268.481126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.481126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.899763 (E_RNA) where: Base-Base interactions energy: -193.859 where: short stacking energy: -83.440 Base-Backbone interact. energy: 1.616 local terms energy: -83.656702 where: bonds (distance) C4'-P energy: -12.587 bonds (distance) P-C4' energy: -15.522 flat angles C4'-P-C4' energy: -22.401 flat angles P-C4'-P energy: -14.310 tors. eta vs tors. theta energy: -18.837 Dist. restrs. and SS energy: 7.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -412.499311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.499311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.555012 (E_RNA) where: Base-Base interactions energy: -287.232 where: short stacking energy: -115.345 Base-Backbone interact. energy: -1.914 local terms energy: -123.408968 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -28.521 flat angles C4'-P-C4' energy: -27.856 flat angles P-C4'-P energy: -17.411 tors. eta vs tors. theta energy: -23.590 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -380.335285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.335285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.402109 (E_RNA) where: Base-Base interactions energy: -251.240 where: short stacking energy: -108.632 Base-Backbone interact. energy: 0.429 local terms energy: -129.591199 where: bonds (distance) C4'-P energy: -31.757 bonds (distance) P-C4' energy: -21.401 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -17.454 tors. eta vs tors. theta energy: -28.339 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -348.101935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.101935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.221697 (E_RNA) where: Base-Base interactions energy: -235.564 where: short stacking energy: -98.388 Base-Backbone interact. energy: 0.392 local terms energy: -113.049918 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -23.232 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: -19.770 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -370.008499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.008499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.075612 (E_RNA) where: Base-Base interactions energy: -255.225 where: short stacking energy: -104.335 Base-Backbone interact. energy: -0.827 local terms energy: -114.024001 where: bonds (distance) C4'-P energy: -22.754 bonds (distance) P-C4' energy: -23.435 flat angles C4'-P-C4' energy: -27.962 flat angles P-C4'-P energy: -18.233 tors. eta vs tors. theta energy: -21.640 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -355.615177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.615177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.857828 (E_RNA) where: Base-Base interactions energy: -242.492 where: short stacking energy: -94.223 Base-Backbone interact. energy: -0.503 local terms energy: -112.862694 where: bonds (distance) C4'-P energy: -20.363 bonds (distance) P-C4' energy: -28.731 flat angles C4'-P-C4' energy: -21.462 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: -23.384 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -350.171673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.171673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.238795 (E_RNA) where: Base-Base interactions energy: -257.035 where: short stacking energy: -100.376 Base-Backbone interact. energy: 0.782 local terms energy: -93.985469 where: bonds (distance) C4'-P energy: -15.922 bonds (distance) P-C4' energy: -19.951 flat angles C4'-P-C4' energy: -20.810 flat angles P-C4'-P energy: -12.830 tors. eta vs tors. theta energy: -24.473 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -346.885671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.885671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.992348 (E_RNA) where: Base-Base interactions energy: -232.649 where: short stacking energy: -88.654 Base-Backbone interact. energy: -1.918 local terms energy: -112.425183 where: bonds (distance) C4'-P energy: -30.113 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -24.502 flat angles P-C4'-P energy: -11.160 tors. eta vs tors. theta energy: -19.842 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -317.287827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.287827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.695761 (E_RNA) where: Base-Base interactions energy: -221.545 where: short stacking energy: -92.852 Base-Backbone interact. energy: 3.542 local terms energy: -99.692290 where: bonds (distance) C4'-P energy: -18.288 bonds (distance) P-C4' energy: -17.546 flat angles C4'-P-C4' energy: -25.587 flat angles P-C4'-P energy: -16.859 tors. eta vs tors. theta energy: -21.413 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -306.124262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.124262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.428458 (E_RNA) where: Base-Base interactions energy: -211.214 where: short stacking energy: -77.730 Base-Backbone interact. energy: -1.032 local terms energy: -94.182152 where: bonds (distance) C4'-P energy: -25.753 bonds (distance) P-C4' energy: -22.919 flat angles C4'-P-C4' energy: -15.966 flat angles P-C4'-P energy: -13.529 tors. eta vs tors. theta energy: -16.015 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -259.239580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.239580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.939190 (E_RNA) where: Base-Base interactions energy: -166.133 where: short stacking energy: -62.158 Base-Backbone interact. energy: -0.501 local terms energy: -100.304350 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -24.683 flat angles P-C4'-P energy: -17.909 tors. eta vs tors. theta energy: -6.028 Dist. restrs. and SS energy: 7.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -393.036486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.036486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.199639 (E_RNA) where: Base-Base interactions energy: -268.320 where: short stacking energy: -124.633 Base-Backbone interact. energy: 5.005 local terms energy: -129.885068 where: bonds (distance) C4'-P energy: -27.967 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -18.194 tors. eta vs tors. theta energy: -28.707 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -398.094672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.094672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.375416 (E_RNA) where: Base-Base interactions energy: -281.854 where: short stacking energy: -112.058 Base-Backbone interact. energy: -1.751 local terms energy: -114.770181 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -23.565 flat angles P-C4'-P energy: -14.237 tors. eta vs tors. theta energy: -27.477 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -382.752074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.752074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.810506 (E_RNA) where: Base-Base interactions energy: -256.605 where: short stacking energy: -99.789 Base-Backbone interact. energy: -1.061 local terms energy: -125.144504 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -30.313 flat angles C4'-P-C4' energy: -28.476 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -20.033 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -345.043877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.043877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.062168 (E_RNA) where: Base-Base interactions energy: -240.711 where: short stacking energy: -97.541 Base-Backbone interact. energy: -0.500 local terms energy: -104.592759 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -22.518 flat angles C4'-P-C4' energy: -19.190 flat angles P-C4'-P energy: -14.507 tors. eta vs tors. theta energy: -23.961 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.741 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -349.109713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.109713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.171727 (E_RNA) where: Base-Base interactions energy: -245.727 where: short stacking energy: -92.675 Base-Backbone interact. energy: -0.293 local terms energy: -103.151124 where: bonds (distance) C4'-P energy: -15.860 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -21.563 flat angles P-C4'-P energy: -14.836 tors. eta vs tors. theta energy: -25.387 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -360.095241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.095241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.145536 (E_RNA) where: Base-Base interactions energy: -255.813 where: short stacking energy: -111.564 Base-Backbone interact. energy: 0.431 local terms energy: -104.763194 where: bonds (distance) C4'-P energy: -10.960 bonds (distance) P-C4' energy: -22.068 flat angles C4'-P-C4' energy: -25.113 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -28.585 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -353.531781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.531781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.895880 (E_RNA) where: Base-Base interactions energy: -239.666 where: short stacking energy: -98.948 Base-Backbone interact. energy: -1.169 local terms energy: -113.060883 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -19.787 flat angles C4'-P-C4' energy: -24.576 flat angles P-C4'-P energy: -16.998 tors. eta vs tors. theta energy: -26.542 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -308.902404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.902404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.160300 (E_RNA) where: Base-Base interactions energy: -211.801 where: short stacking energy: -82.581 Base-Backbone interact. energy: -0.332 local terms energy: -97.027271 where: bonds (distance) C4'-P energy: -18.458 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -22.402 flat angles P-C4'-P energy: -14.181 tors. eta vs tors. theta energy: -19.039 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -308.123978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.123978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.201268 (E_RNA) where: Base-Base interactions energy: -217.990 where: short stacking energy: -80.606 Base-Backbone interact. energy: 3.696 local terms energy: -93.907737 where: bonds (distance) C4'-P energy: -22.783 bonds (distance) P-C4' energy: -16.987 flat angles C4'-P-C4' energy: -19.192 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -14.754 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -268.326929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.326929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.651937 (E_RNA) where: Base-Base interactions energy: -192.448 where: short stacking energy: -72.107 Base-Backbone interact. energy: -1.913 local terms energy: -80.291569 where: bonds (distance) C4'-P energy: -17.530 bonds (distance) P-C4' energy: -20.082 flat angles C4'-P-C4' energy: -13.237 flat angles P-C4'-P energy: -10.572 tors. eta vs tors. theta energy: -18.871 Dist. restrs. and SS energy: 6.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -399.333346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.333346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.700608 (E_RNA) where: Base-Base interactions energy: -267.455 where: short stacking energy: -123.622 Base-Backbone interact. energy: -0.923 local terms energy: -131.321664 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -27.855 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -393.021678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.021678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.142685 (E_RNA) where: Base-Base interactions energy: -287.841 where: short stacking energy: -110.388 Base-Backbone interact. energy: -2.587 local terms energy: -102.714621 where: bonds (distance) C4'-P energy: -27.913 bonds (distance) P-C4' energy: -12.819 flat angles C4'-P-C4' energy: -21.619 flat angles P-C4'-P energy: -17.350 tors. eta vs tors. theta energy: -23.013 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -359.600610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.600610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.715399 (E_RNA) where: Base-Base interactions energy: -242.796 where: short stacking energy: -99.114 Base-Backbone interact. energy: -1.125 local terms energy: -115.794133 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -25.951 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -23.974 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -358.063005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.063005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.189586 (E_RNA) where: Base-Base interactions energy: -243.356 where: short stacking energy: -105.749 Base-Backbone interact. energy: -0.655 local terms energy: -114.178974 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -21.428 flat angles P-C4'-P energy: -17.786 tors. eta vs tors. theta energy: -25.162 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -366.156104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.156104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.213002 (E_RNA) where: Base-Base interactions energy: -258.132 where: short stacking energy: -109.488 Base-Backbone interact. energy: -0.452 local terms energy: -107.628976 where: bonds (distance) C4'-P energy: -11.520 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -23.299 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: -27.365 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -354.193408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.193408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.247394 (E_RNA) where: Base-Base interactions energy: -241.660 where: short stacking energy: -107.554 Base-Backbone interact. energy: -0.728 local terms energy: -111.859480 where: bonds (distance) C4'-P energy: -17.430 bonds (distance) P-C4' energy: -19.542 flat angles C4'-P-C4' energy: -22.633 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -33.073 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -340.923404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.923404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.368259 (E_RNA) where: Base-Base interactions energy: -240.164 where: short stacking energy: -95.612 Base-Backbone interact. energy: -0.650 local terms energy: -100.553650 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -17.757 flat angles C4'-P-C4' energy: -20.670 flat angles P-C4'-P energy: -18.012 tors. eta vs tors. theta energy: -23.257 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -334.256529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.256529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.507546 (E_RNA) where: Base-Base interactions energy: -234.241 where: short stacking energy: -89.221 Base-Backbone interact. energy: -0.536 local terms energy: -99.731127 where: bonds (distance) C4'-P energy: -20.055 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -23.536 flat angles P-C4'-P energy: -18.889 tors. eta vs tors. theta energy: -13.965 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -292.539845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.539845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.644892 (E_RNA) where: Base-Base interactions energy: -191.245 where: short stacking energy: -70.052 Base-Backbone interact. energy: -0.228 local terms energy: -101.172576 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -22.050 flat angles C4'-P-C4' energy: -18.291 flat angles P-C4'-P energy: -16.139 tors. eta vs tors. theta energy: -21.150 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -279.452279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.452279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.352656 (E_RNA) where: Base-Base interactions energy: -191.062 where: short stacking energy: -79.553 Base-Backbone interact. energy: 0.537 local terms energy: -96.827728 where: bonds (distance) C4'-P energy: -19.367 bonds (distance) P-C4' energy: -23.889 flat angles C4'-P-C4' energy: -27.101 flat angles P-C4'-P energy: -14.948 tors. eta vs tors. theta energy: -11.522 Dist. restrs. and SS energy: 7.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -395.930694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.930694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.992669 (E_RNA) where: Base-Base interactions energy: -268.814 where: short stacking energy: -106.239 Base-Backbone interact. energy: -1.388 local terms energy: -125.791049 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -28.367 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -25.919 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -362.615156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.615156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.818858 (E_RNA) where: Base-Base interactions energy: -246.630 where: short stacking energy: -110.283 Base-Backbone interact. energy: -0.532 local terms energy: -115.656328 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -22.321 flat angles C4'-P-C4' energy: -25.455 flat angles P-C4'-P energy: -18.072 tors. eta vs tors. theta energy: -25.217 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -369.229850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.229850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.350217 (E_RNA) where: Base-Base interactions energy: -254.314 where: short stacking energy: -106.697 Base-Backbone interact. energy: -0.812 local terms energy: -114.223597 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -25.274 flat angles P-C4'-P energy: -17.442 tors. eta vs tors. theta energy: -22.163 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -354.041883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.041883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.332515 (E_RNA) where: Base-Base interactions energy: -237.483 where: short stacking energy: -103.635 Base-Backbone interact. energy: -0.910 local terms energy: -115.939193 where: bonds (distance) C4'-P energy: -20.573 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -26.082 flat angles P-C4'-P energy: -18.492 tors. eta vs tors. theta energy: -26.545 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -381.902197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.902197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.301907 (E_RNA) where: Base-Base interactions energy: -263.670 where: short stacking energy: -118.992 Base-Backbone interact. energy: -0.711 local terms energy: -117.920955 where: bonds (distance) C4'-P energy: -21.231 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -25.267 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -28.951 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -357.696571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.696571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.748283 (E_RNA) where: Base-Base interactions energy: -252.270 where: short stacking energy: -105.876 Base-Backbone interact. energy: -0.777 local terms energy: -104.700676 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -24.116 flat angles P-C4'-P energy: -10.524 tors. eta vs tors. theta energy: -27.260 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -328.066004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.066004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.244116 (E_RNA) where: Base-Base interactions energy: -221.756 where: short stacking energy: -77.568 Base-Backbone interact. energy: -1.148 local terms energy: -105.340371 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -23.086 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: -13.380 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -326.163422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.163422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.444427 (E_RNA) where: Base-Base interactions energy: -227.567 where: short stacking energy: -94.331 Base-Backbone interact. energy: -2.194 local terms energy: -96.683172 where: bonds (distance) C4'-P energy: -20.568 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -20.536 flat angles P-C4'-P energy: -13.929 tors. eta vs tors. theta energy: -19.002 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -297.422708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.422708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.214068 (E_RNA) where: Base-Base interactions energy: -193.154 where: short stacking energy: -74.194 Base-Backbone interact. energy: -0.055 local terms energy: -105.004562 where: bonds (distance) C4'-P energy: -26.903 bonds (distance) P-C4' energy: -20.283 flat angles C4'-P-C4' energy: -21.858 flat angles P-C4'-P energy: -16.411 tors. eta vs tors. theta energy: -19.550 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -254.128274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.128274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.539652 (E_RNA) where: Base-Base interactions energy: -179.752 where: short stacking energy: -78.390 Base-Backbone interact. energy: 1.259 local terms energy: -84.047040 where: bonds (distance) C4'-P energy: -19.169 bonds (distance) P-C4' energy: -22.062 flat angles C4'-P-C4' energy: -25.606 flat angles P-C4'-P energy: -6.760 tors. eta vs tors. theta energy: -10.451 Dist. restrs. and SS energy: 8.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -414.257588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.257588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.412322 (E_RNA) where: Base-Base interactions energy: -284.065 where: short stacking energy: -116.528 Base-Backbone interact. energy: -1.811 local terms energy: -128.536620 where: bonds (distance) C4'-P energy: -29.163 bonds (distance) P-C4' energy: -26.805 flat angles C4'-P-C4' energy: -26.950 flat angles P-C4'-P energy: -18.441 tors. eta vs tors. theta energy: -27.178 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -370.746385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.746385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.859808 (E_RNA) where: Base-Base interactions energy: -241.404 where: short stacking energy: -108.786 Base-Backbone interact. energy: -0.019 local terms energy: -129.436865 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -27.304 flat angles P-C4'-P energy: -16.896 tors. eta vs tors. theta energy: -29.268 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -380.756076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.756076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.893375 (E_RNA) where: Base-Base interactions energy: -255.355 where: short stacking energy: -105.386 Base-Backbone interact. energy: -0.931 local terms energy: -124.607804 where: bonds (distance) C4'-P energy: -22.431 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -26.674 flat angles P-C4'-P energy: -17.999 tors. eta vs tors. theta energy: -27.654 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -372.893854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.893854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.088208 (E_RNA) where: Base-Base interactions energy: -251.776 where: short stacking energy: -114.237 Base-Backbone interact. energy: -0.234 local terms energy: -121.078384 where: bonds (distance) C4'-P energy: -26.953 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -21.389 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: -27.900 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -354.638670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.638670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.728129 (E_RNA) where: Base-Base interactions energy: -237.402 where: short stacking energy: -101.669 Base-Backbone interact. energy: -0.178 local terms energy: -117.147796 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -24.975 flat angles P-C4'-P energy: -16.196 tors. eta vs tors. theta energy: -23.634 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -328.583489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.583489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.854548 (E_RNA) where: Base-Base interactions energy: -219.785 where: short stacking energy: -86.362 Base-Backbone interact. energy: 1.040 local terms energy: -110.109591 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -25.234 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -18.368 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -348.786556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.786556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.927397 (E_RNA) where: Base-Base interactions energy: -245.122 where: short stacking energy: -95.264 Base-Backbone interact. energy: -0.592 local terms energy: -103.213102 where: bonds (distance) C4'-P energy: -15.979 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -21.196 flat angles P-C4'-P energy: -17.775 tors. eta vs tors. theta energy: -22.606 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -324.778030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.778030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.206161 (E_RNA) where: Base-Base interactions energy: -232.739 where: short stacking energy: -95.065 Base-Backbone interact. energy: -0.921 local terms energy: -92.533237 where: bonds (distance) C4'-P energy: -11.560 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -26.476 flat angles P-C4'-P energy: -13.174 tors. eta vs tors. theta energy: -15.490 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.987 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -283.444807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.444807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.754031 (E_RNA) where: Base-Base interactions energy: -198.480 where: short stacking energy: -76.121 Base-Backbone interact. energy: -0.174 local terms energy: -89.099300 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -19.969 flat angles C4'-P-C4' energy: -19.459 flat angles P-C4'-P energy: -11.734 tors. eta vs tors. theta energy: -14.278 Dist. restrs. and SS energy: 4.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -254.375618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.375618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.621960 (E_RNA) where: Base-Base interactions energy: -175.143 where: short stacking energy: -65.135 Base-Backbone interact. energy: 1.804 local terms energy: -86.282750 where: bonds (distance) C4'-P energy: -21.161 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -12.162 flat angles P-C4'-P energy: -10.954 tors. eta vs tors. theta energy: -16.727 Dist. restrs. and SS energy: 5.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -409.091148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.091148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.159205 (E_RNA) where: Base-Base interactions energy: -276.521 where: short stacking energy: -114.185 Base-Backbone interact. energy: -1.509 local terms energy: -131.128879 where: bonds (distance) C4'-P energy: -23.280 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -29.246 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -377.545914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.545914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.614463 (E_RNA) where: Base-Base interactions energy: -255.839 where: short stacking energy: -115.887 Base-Backbone interact. energy: -1.700 local terms energy: -120.075575 where: bonds (distance) C4'-P energy: -20.775 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -30.045 flat angles P-C4'-P energy: -12.083 tors. eta vs tors. theta energy: -28.843 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -359.371651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.371651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.378196 (E_RNA) where: Base-Base interactions energy: -242.557 where: short stacking energy: -102.843 Base-Backbone interact. energy: -0.918 local terms energy: -115.903269 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -26.152 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -24.974 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -369.294543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.294543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.444026 (E_RNA) where: Base-Base interactions energy: -246.155 where: short stacking energy: -102.884 Base-Backbone interact. energy: -1.005 local terms energy: -122.283845 where: bonds (distance) C4'-P energy: -24.519 bonds (distance) P-C4' energy: -26.671 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -24.852 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -344.739643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.739643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.877900 (E_RNA) where: Base-Base interactions energy: -241.780 where: short stacking energy: -100.582 Base-Backbone interact. energy: 2.752 local terms energy: -105.849830 where: bonds (distance) C4'-P energy: -20.434 bonds (distance) P-C4' energy: -21.642 flat angles C4'-P-C4' energy: -23.925 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -20.997 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -343.921649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.921649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.023688 (E_RNA) where: Base-Base interactions energy: -238.361 where: short stacking energy: -101.544 Base-Backbone interact. energy: 1.062 local terms energy: -106.725022 where: bonds (distance) C4'-P energy: -18.134 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -20.669 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: -21.153 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -330.250382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.250382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.324162 (E_RNA) where: Base-Base interactions energy: -227.637 where: short stacking energy: -84.101 Base-Backbone interact. energy: -0.495 local terms energy: -103.444328 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -24.866 flat angles P-C4'-P energy: -12.992 tors. eta vs tors. theta energy: -18.124 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.252 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -334.386942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.386942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.899678 (E_RNA) where: Base-Base interactions energy: -224.496 where: short stacking energy: -87.662 Base-Backbone interact. energy: -0.941 local terms energy: -109.462748 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -31.700 flat angles C4'-P-C4' energy: -20.284 flat angles P-C4'-P energy: -10.019 tors. eta vs tors. theta energy: -23.225 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -312.072384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.072384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.300642 (E_RNA) where: Base-Base interactions energy: -221.052 where: short stacking energy: -87.133 Base-Backbone interact. energy: 2.257 local terms energy: -93.505959 where: bonds (distance) C4'-P energy: -20.498 bonds (distance) P-C4' energy: -22.131 flat angles C4'-P-C4' energy: -20.895 flat angles P-C4'-P energy: -15.393 tors. eta vs tors. theta energy: -14.589 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -263.589329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.589329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.533027 (E_RNA) where: Base-Base interactions energy: -176.664 where: short stacking energy: -66.852 Base-Backbone interact. energy: -1.185 local terms energy: -94.684681 where: bonds (distance) C4'-P energy: -20.729 bonds (distance) P-C4' energy: -23.236 flat angles C4'-P-C4' energy: -22.218 flat angles P-C4'-P energy: -17.124 tors. eta vs tors. theta energy: -11.377 Dist. restrs. and SS energy: 8.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -404.104918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.104918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.111506 (E_RNA) where: Base-Base interactions energy: -288.740 where: short stacking energy: -115.516 Base-Backbone interact. energy: -2.075 local terms energy: -113.296709 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -22.456 flat angles P-C4'-P energy: -14.058 tors. eta vs tors. theta energy: -28.549 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -369.990153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.990153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.149004 (E_RNA) where: Base-Base interactions energy: -261.106 where: short stacking energy: -113.355 Base-Backbone interact. energy: -0.764 local terms energy: -108.279537 where: bonds (distance) C4'-P energy: -27.880 bonds (distance) P-C4' energy: -17.721 flat angles C4'-P-C4' energy: -22.481 flat angles P-C4'-P energy: -16.526 tors. eta vs tors. theta energy: -23.672 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -374.724184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.724184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.947177 (E_RNA) where: Base-Base interactions energy: -261.577 where: short stacking energy: -118.206 Base-Backbone interact. energy: -1.143 local terms energy: -112.226638 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -21.164 flat angles C4'-P-C4' energy: -26.738 flat angles P-C4'-P energy: -16.490 tors. eta vs tors. theta energy: -25.224 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -365.017967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.017967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.086618 (E_RNA) where: Base-Base interactions energy: -251.243 where: short stacking energy: -106.247 Base-Backbone interact. energy: -0.445 local terms energy: -113.398082 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -26.386 flat angles C4'-P-C4' energy: -14.803 flat angles P-C4'-P energy: -16.635 tors. eta vs tors. theta energy: -31.952 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -356.885416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.885416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.064433 (E_RNA) where: Base-Base interactions energy: -242.943 where: short stacking energy: -101.729 Base-Backbone interact. energy: -0.443 local terms energy: -113.677698 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -21.194 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -25.079 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -341.733677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.733677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.746771 (E_RNA) where: Base-Base interactions energy: -228.340 where: short stacking energy: -94.767 Base-Backbone interact. energy: -0.126 local terms energy: -113.280734 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -22.185 flat angles C4'-P-C4' energy: -26.582 flat angles P-C4'-P energy: -16.110 tors. eta vs tors. theta energy: -26.085 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -327.750146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.750146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.917512 (E_RNA) where: Base-Base interactions energy: -224.738 where: short stacking energy: -88.227 Base-Backbone interact. energy: -0.423 local terms energy: -102.756569 where: bonds (distance) C4'-P energy: -22.233 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -22.705 flat angles P-C4'-P energy: -16.155 tors. eta vs tors. theta energy: -17.949 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -304.968075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.968075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.993642 (E_RNA) where: Base-Base interactions energy: -208.741 where: short stacking energy: -78.515 Base-Backbone interact. energy: -0.992 local terms energy: -95.260194 where: bonds (distance) C4'-P energy: -18.685 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -24.983 flat angles P-C4'-P energy: -9.386 tors. eta vs tors. theta energy: -15.324 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -324.044955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.044955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.201220 (E_RNA) where: Base-Base interactions energy: -234.864 where: short stacking energy: -92.844 Base-Backbone interact. energy: 1.682 local terms energy: -91.018673 where: bonds (distance) C4'-P energy: -19.151 bonds (distance) P-C4' energy: -20.349 flat angles C4'-P-C4' energy: -22.871 flat angles P-C4'-P energy: -6.267 tors. eta vs tors. theta energy: -22.380 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -251.407243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.407243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.318039 (E_RNA) where: Base-Base interactions energy: -174.753 where: short stacking energy: -69.895 Base-Backbone interact. energy: -1.282 local terms energy: -82.283735 where: bonds (distance) C4'-P energy: -13.231 bonds (distance) P-C4' energy: -17.965 flat angles C4'-P-C4' energy: -22.405 flat angles P-C4'-P energy: -12.912 tors. eta vs tors. theta energy: -15.771 Dist. restrs. and SS energy: 6.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -377.524348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.524348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.624742 (E_RNA) where: Base-Base interactions energy: -260.169 where: short stacking energy: -114.454 Base-Backbone interact. energy: -0.411 local terms energy: -117.044402 where: bonds (distance) C4'-P energy: -26.220 bonds (distance) P-C4' energy: -19.211 flat angles C4'-P-C4' energy: -24.309 flat angles P-C4'-P energy: -15.549 tors. eta vs tors. theta energy: -31.755 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -419.642717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.642717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.880385 (E_RNA) where: Base-Base interactions energy: -294.983 where: short stacking energy: -121.210 Base-Backbone interact. energy: -1.437 local terms energy: -123.460486 where: bonds (distance) C4'-P energy: -18.233 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -29.539 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -28.489 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -396.584185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.584185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.623589 (E_RNA) where: Base-Base interactions energy: -278.084 where: short stacking energy: -119.510 Base-Backbone interact. energy: 0.584 local terms energy: -119.123364 where: bonds (distance) C4'-P energy: -26.593 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -27.650 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -24.337 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -363.477044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.477044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.598988 (E_RNA) where: Base-Base interactions energy: -246.006 where: short stacking energy: -109.557 Base-Backbone interact. energy: -0.277 local terms energy: -117.315892 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -27.372 flat angles P-C4'-P energy: -16.560 tors. eta vs tors. theta energy: -26.826 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -362.776077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.776077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.922095 (E_RNA) where: Base-Base interactions energy: -246.839 where: short stacking energy: -96.243 Base-Backbone interact. energy: -1.680 local terms energy: -114.403795 where: bonds (distance) C4'-P energy: -21.785 bonds (distance) P-C4' energy: -28.813 flat angles C4'-P-C4' energy: -24.678 flat angles P-C4'-P energy: -18.804 tors. eta vs tors. theta energy: -20.323 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -357.027175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.027175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.243606 (E_RNA) where: Base-Base interactions energy: -252.225 where: short stacking energy: -107.958 Base-Backbone interact. energy: -0.125 local terms energy: -104.893479 where: bonds (distance) C4'-P energy: -15.690 bonds (distance) P-C4' energy: -28.908 flat angles C4'-P-C4' energy: -21.446 flat angles P-C4'-P energy: -16.150 tors. eta vs tors. theta energy: -22.699 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -326.808432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.808432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.032410 (E_RNA) where: Base-Base interactions energy: -226.220 where: short stacking energy: -88.415 Base-Backbone interact. energy: -0.469 local terms energy: -100.343017 where: bonds (distance) C4'-P energy: -27.685 bonds (distance) P-C4' energy: -15.747 flat angles C4'-P-C4' energy: -23.568 flat angles P-C4'-P energy: -13.866 tors. eta vs tors. theta energy: -19.477 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -301.290209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.290209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.984359 (E_RNA) where: Base-Base interactions energy: -215.935 where: short stacking energy: -87.977 Base-Backbone interact. energy: 0.902 local terms energy: -86.950985 where: bonds (distance) C4'-P energy: -14.602 bonds (distance) P-C4' energy: -22.431 flat angles C4'-P-C4' energy: -20.217 flat angles P-C4'-P energy: -14.102 tors. eta vs tors. theta energy: -15.599 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -256.330734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.330734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.901846 (E_RNA) where: Base-Base interactions energy: -186.524 where: short stacking energy: -77.830 Base-Backbone interact. energy: -1.038 local terms energy: -76.339702 where: bonds (distance) C4'-P energy: -18.856 bonds (distance) P-C4' energy: -11.637 flat angles C4'-P-C4' energy: -15.361 flat angles P-C4'-P energy: -12.165 tors. eta vs tors. theta energy: -18.321 Dist. restrs. and SS energy: 7.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -320.676267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.676267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.733286 (E_RNA) where: Base-Base interactions energy: -224.571 where: short stacking energy: -86.643 Base-Backbone interact. energy: 0.163 local terms energy: -96.325177 where: bonds (distance) C4'-P energy: -18.474 bonds (distance) P-C4' energy: -23.664 flat angles C4'-P-C4' energy: -24.755 flat angles P-C4'-P energy: -7.845 tors. eta vs tors. theta energy: -21.587 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -393.048658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.048658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.354377 (E_RNA) where: Base-Base interactions energy: -272.583 where: short stacking energy: -124.071 Base-Backbone interact. energy: -0.389 local terms energy: -120.382771 where: bonds (distance) C4'-P energy: -20.084 bonds (distance) P-C4' energy: -29.992 flat angles C4'-P-C4' energy: -23.197 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -27.392 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -411.146603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.146603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.202729 (E_RNA) where: Base-Base interactions energy: -292.492 where: short stacking energy: -122.496 Base-Backbone interact. energy: -2.348 local terms energy: -116.362245 where: bonds (distance) C4'-P energy: -18.987 bonds (distance) P-C4' energy: -21.317 flat angles C4'-P-C4' energy: -27.765 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -28.364 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -387.306705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.306705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.408885 (E_RNA) where: Base-Base interactions energy: -258.530 where: short stacking energy: -103.516 Base-Backbone interact. energy: -1.077 local terms energy: -127.802537 where: bonds (distance) C4'-P energy: -25.487 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -28.015 flat angles P-C4'-P energy: -15.428 tors. eta vs tors. theta energy: -31.849 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -354.532123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.532123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.340686 (E_RNA) where: Base-Base interactions energy: -237.956 where: short stacking energy: -111.079 Base-Backbone interact. energy: -1.040 local terms energy: -116.344252 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -24.347 flat angles P-C4'-P energy: -19.292 tors. eta vs tors. theta energy: -25.075 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -342.748675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.748675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.935387 (E_RNA) where: Base-Base interactions energy: -232.840 where: short stacking energy: -92.159 Base-Backbone interact. energy: -0.695 local terms energy: -109.400576 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -23.107 flat angles P-C4'-P energy: -14.921 tors. eta vs tors. theta energy: -21.820 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -330.415366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.415366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.552620 (E_RNA) where: Base-Base interactions energy: -237.070 where: short stacking energy: -92.269 Base-Backbone interact. energy: -0.584 local terms energy: -92.898923 where: bonds (distance) C4'-P energy: -18.836 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -19.822 flat angles P-C4'-P energy: -15.446 tors. eta vs tors. theta energy: -13.050 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -327.017335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.017335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.017335 (E_RNA) where: Base-Base interactions energy: -224.562 where: short stacking energy: -89.801 Base-Backbone interact. energy: -0.566 local terms energy: -102.056147 where: bonds (distance) C4'-P energy: -23.260 bonds (distance) P-C4' energy: -22.469 flat angles C4'-P-C4' energy: -21.301 flat angles P-C4'-P energy: -14.792 tors. eta vs tors. theta energy: -20.234 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -272.046016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.046016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.825780 (E_RNA) where: Base-Base interactions energy: -187.758 where: short stacking energy: -78.641 Base-Backbone interact. energy: -0.666 local terms energy: -89.401570 where: bonds (distance) C4'-P energy: -15.222 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -16.886 flat angles P-C4'-P energy: -12.911 tors. eta vs tors. theta energy: -19.102 Dist. restrs. and SS energy: 5.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -308.440205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.440205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.663844 (E_RNA) where: Base-Base interactions energy: -219.847 where: short stacking energy: -87.747 Base-Backbone interact. energy: -0.283 local terms energy: -88.533472 where: bonds (distance) C4'-P energy: -23.004 bonds (distance) P-C4' energy: -17.605 flat angles C4'-P-C4' energy: -17.862 flat angles P-C4'-P energy: -13.179 tors. eta vs tors. theta energy: -16.882 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -297.536686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.536686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.782397 (E_RNA) where: Base-Base interactions energy: -205.556 where: short stacking energy: -76.318 Base-Backbone interact. energy: -1.141 local terms energy: -91.085125 where: bonds (distance) C4'-P energy: -17.468 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -17.504 flat angles P-C4'-P energy: -17.335 tors. eta vs tors. theta energy: -14.748 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -394.492598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.492598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.497107 (E_RNA) where: Base-Base interactions energy: -263.758 where: short stacking energy: -117.611 Base-Backbone interact. energy: -1.006 local terms energy: -129.733026 where: bonds (distance) C4'-P energy: -21.698 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -30.711 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -400.494311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.494311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.851781 (E_RNA) where: Base-Base interactions energy: -286.812 where: short stacking energy: -113.794 Base-Backbone interact. energy: -1.682 local terms energy: -112.357731 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -25.009 flat angles P-C4'-P energy: -15.522 tors. eta vs tors. theta energy: -25.732 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -368.840326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.840326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.852280 (E_RNA) where: Base-Base interactions energy: -246.425 where: short stacking energy: -105.309 Base-Backbone interact. energy: 0.030 local terms energy: -122.457671 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -24.827 flat angles P-C4'-P energy: -18.444 tors. eta vs tors. theta energy: -27.635 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -381.933830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.933830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.045328 (E_RNA) where: Base-Base interactions energy: -267.968 where: short stacking energy: -116.434 Base-Backbone interact. energy: -0.942 local terms energy: -113.135462 where: bonds (distance) C4'-P energy: -19.374 bonds (distance) P-C4' energy: -19.494 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -15.730 tors. eta vs tors. theta energy: -29.615 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -326.396797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.396797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.484782 (E_RNA) where: Base-Base interactions energy: -221.799 where: short stacking energy: -92.900 Base-Backbone interact. energy: -0.327 local terms energy: -104.358457 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -21.381 flat angles P-C4'-P energy: -13.264 tors. eta vs tors. theta energy: -18.779 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -310.955762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.955762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.130745 (E_RNA) where: Base-Base interactions energy: -213.061 where: short stacking energy: -75.448 Base-Backbone interact. energy: -0.614 local terms energy: -97.455838 where: bonds (distance) C4'-P energy: -18.287 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -26.594 flat angles P-C4'-P energy: -12.228 tors. eta vs tors. theta energy: -16.527 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -333.765170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.765170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.942342 (E_RNA) where: Base-Base interactions energy: -234.303 where: short stacking energy: -98.871 Base-Backbone interact. energy: -0.837 local terms energy: -98.802190 where: bonds (distance) C4'-P energy: -18.622 bonds (distance) P-C4' energy: -24.433 flat angles C4'-P-C4' energy: -24.091 flat angles P-C4'-P energy: -9.769 tors. eta vs tors. theta energy: -21.887 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -277.431754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.431754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.159777 (E_RNA) where: Base-Base interactions energy: -184.466 where: short stacking energy: -83.194 Base-Backbone interact. energy: -0.267 local terms energy: -99.427202 where: bonds (distance) C4'-P energy: -23.757 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -18.508 flat angles P-C4'-P energy: -16.676 tors. eta vs tors. theta energy: -15.936 Dist. restrs. and SS energy: 6.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -301.264633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.264633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.643067 (E_RNA) where: Base-Base interactions energy: -209.603 where: short stacking energy: -72.726 Base-Backbone interact. energy: -0.932 local terms energy: -91.107395 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -20.854 flat angles P-C4'-P energy: -14.517 tors. eta vs tors. theta energy: -14.162 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -292.896723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.896723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.124954 (E_RNA) where: Base-Base interactions energy: -211.061 where: short stacking energy: -78.298 Base-Backbone interact. energy: -1.990 local terms energy: -80.074276 where: bonds (distance) C4'-P energy: -17.198 bonds (distance) P-C4' energy: -20.957 flat angles C4'-P-C4' energy: -14.639 flat angles P-C4'-P energy: -12.861 tors. eta vs tors. theta energy: -14.419 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -393.969946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.969946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.984176 (E_RNA) where: Base-Base interactions energy: -266.648 where: short stacking energy: -122.921 Base-Backbone interact. energy: -0.342 local terms energy: -126.994155 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -27.273 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -27.391 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -407.313809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.313809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.393899 (E_RNA) where: Base-Base interactions energy: -273.148 where: short stacking energy: -104.092 Base-Backbone interact. energy: -1.706 local terms energy: -132.539847 where: bonds (distance) C4'-P energy: -29.908 bonds (distance) P-C4' energy: -30.170 flat angles C4'-P-C4' energy: -27.001 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -22.223 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -356.496774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.496774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.552195 (E_RNA) where: Base-Base interactions energy: -245.365 where: short stacking energy: -110.727 Base-Backbone interact. energy: -0.217 local terms energy: -110.970123 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -20.252 flat angles P-C4'-P energy: -16.385 tors. eta vs tors. theta energy: -26.502 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -362.288281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.288281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.332823 (E_RNA) where: Base-Base interactions energy: -248.757 where: short stacking energy: -97.681 Base-Backbone interact. energy: -1.538 local terms energy: -112.037203 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -23.282 flat angles P-C4'-P energy: -17.364 tors. eta vs tors. theta energy: -19.305 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -357.132605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.132605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.200064 (E_RNA) where: Base-Base interactions energy: -253.804 where: short stacking energy: -99.518 Base-Backbone interact. energy: -0.672 local terms energy: -102.724724 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -18.675 flat angles C4'-P-C4' energy: -27.183 flat angles P-C4'-P energy: -9.674 tors. eta vs tors. theta energy: -21.695 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -341.970374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.970374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.090113 (E_RNA) where: Base-Base interactions energy: -230.049 where: short stacking energy: -91.711 Base-Backbone interact. energy: -0.653 local terms energy: -111.388107 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -31.085 flat angles C4'-P-C4' energy: -22.497 flat angles P-C4'-P energy: -12.304 tors. eta vs tors. theta energy: -23.130 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -321.400953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.400953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.019732 (E_RNA) where: Base-Base interactions energy: -214.955 where: short stacking energy: -82.418 Base-Backbone interact. energy: -0.464 local terms energy: -109.600838 where: bonds (distance) C4'-P energy: -20.618 bonds (distance) P-C4' energy: -28.830 flat angles C4'-P-C4' energy: -26.150 flat angles P-C4'-P energy: -12.566 tors. eta vs tors. theta energy: -21.436 Dist. restrs. and SS energy: 3.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -266.915464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.915464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.642640 (E_RNA) where: Base-Base interactions energy: -184.005 where: short stacking energy: -84.395 Base-Backbone interact. energy: -0.920 local terms energy: -89.717502 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -19.138 flat angles C4'-P-C4' energy: -19.298 flat angles P-C4'-P energy: -11.974 tors. eta vs tors. theta energy: -17.110 Dist. restrs. and SS energy: 7.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -311.270145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.270145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.445991 (E_RNA) where: Base-Base interactions energy: -221.581 where: short stacking energy: -81.049 Base-Backbone interact. energy: 0.097 local terms energy: -89.961463 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -19.030 flat angles C4'-P-C4' energy: -20.599 flat angles P-C4'-P energy: -7.681 tors. eta vs tors. theta energy: -19.062 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -308.894780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.894780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.283334 (E_RNA) where: Base-Base interactions energy: -220.255 where: short stacking energy: -86.336 Base-Backbone interact. energy: -0.908 local terms energy: -88.120255 where: bonds (distance) C4'-P energy: -17.667 bonds (distance) P-C4' energy: -19.449 flat angles C4'-P-C4' energy: -22.597 flat angles P-C4'-P energy: -16.887 tors. eta vs tors. theta energy: -11.520 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -385.156444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.156444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.300343 (E_RNA) where: Base-Base interactions energy: -271.702 where: short stacking energy: -113.859 Base-Backbone interact. energy: 0.177 local terms energy: -113.775519 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -20.622 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -25.972 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -393.105289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.105289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.112501 (E_RNA) where: Base-Base interactions energy: -270.174 where: short stacking energy: -124.194 Base-Backbone interact. energy: -0.168 local terms energy: -122.770382 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -23.532 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -30.099 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -366.448803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.448803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.497836 (E_RNA) where: Base-Base interactions energy: -252.300 where: short stacking energy: -108.193 Base-Backbone interact. energy: -0.052 local terms energy: -114.146004 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -23.013 flat angles C4'-P-C4' energy: -26.933 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -23.611 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -361.968870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.968870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.020510 (E_RNA) where: Base-Base interactions energy: -253.089 where: short stacking energy: -105.028 Base-Backbone interact. energy: -0.821 local terms energy: -108.110406 where: bonds (distance) C4'-P energy: -29.891 bonds (distance) P-C4' energy: -22.938 flat angles C4'-P-C4' energy: -22.656 flat angles P-C4'-P energy: -10.823 tors. eta vs tors. theta energy: -21.802 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -362.383881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.383881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.463471 (E_RNA) where: Base-Base interactions energy: -257.372 where: short stacking energy: -96.387 Base-Backbone interact. energy: -0.252 local terms energy: -104.839372 where: bonds (distance) C4'-P energy: -22.619 bonds (distance) P-C4' energy: -23.886 flat angles C4'-P-C4' energy: -21.747 flat angles P-C4'-P energy: -16.229 tors. eta vs tors. theta energy: -20.359 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -343.052799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.052799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.103077 (E_RNA) where: Base-Base interactions energy: -235.329 where: short stacking energy: -100.948 Base-Backbone interact. energy: -0.445 local terms energy: -107.329400 where: bonds (distance) C4'-P energy: -19.300 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -19.935 flat angles P-C4'-P energy: -15.591 tors. eta vs tors. theta energy: -26.234 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -271.434114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.434114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.799590 (E_RNA) where: Base-Base interactions energy: -192.653 where: short stacking energy: -82.424 Base-Backbone interact. energy: -0.690 local terms energy: -84.456699 where: bonds (distance) C4'-P energy: -21.272 bonds (distance) P-C4' energy: -20.165 flat angles C4'-P-C4' energy: -19.654 flat angles P-C4'-P energy: -10.196 tors. eta vs tors. theta energy: -13.170 Dist. restrs. and SS energy: 6.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -316.356404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.356404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.660987 (E_RNA) where: Base-Base interactions energy: -221.996 where: short stacking energy: -79.078 Base-Backbone interact. energy: 0.692 local terms energy: -95.356382 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -21.728 flat angles P-C4'-P energy: -12.002 tors. eta vs tors. theta energy: -16.501 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -335.691500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.691500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.840693 (E_RNA) where: Base-Base interactions energy: -236.790 where: short stacking energy: -92.470 Base-Backbone interact. energy: -0.433 local terms energy: -98.617867 where: bonds (distance) C4'-P energy: -9.176 bonds (distance) P-C4' energy: -25.794 flat angles C4'-P-C4' energy: -26.241 flat angles P-C4'-P energy: -17.498 tors. eta vs tors. theta energy: -19.909 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -284.341853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.341853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.719989 (E_RNA) where: Base-Base interactions energy: -213.386 where: short stacking energy: -85.996 Base-Backbone interact. energy: 4.405 local terms energy: -75.738423 where: bonds (distance) C4'-P energy: -15.913 bonds (distance) P-C4' energy: -19.522 flat angles C4'-P-C4' energy: -15.686 flat angles P-C4'-P energy: -12.988 tors. eta vs tors. theta energy: -11.630 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -399.710268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.710268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.747531 (E_RNA) where: Base-Base interactions energy: -277.552 where: short stacking energy: -113.954 Base-Backbone interact. energy: -1.886 local terms energy: -120.309242 where: bonds (distance) C4'-P energy: -20.652 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -27.554 flat angles P-C4'-P energy: -16.932 tors. eta vs tors. theta energy: -30.413 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -386.835422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.835422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.915038 (E_RNA) where: Base-Base interactions energy: -254.784 where: short stacking energy: -117.732 Base-Backbone interact. energy: -0.829 local terms energy: -131.302360 where: bonds (distance) C4'-P energy: -32.243 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -23.721 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -29.672 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -367.093195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.093195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.122594 (E_RNA) where: Base-Base interactions energy: -256.116 where: short stacking energy: -102.874 Base-Backbone interact. energy: -0.721 local terms energy: -110.285632 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -20.635 flat angles C4'-P-C4' energy: -24.422 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -21.037 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -358.366883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.366883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.581029 (E_RNA) where: Base-Base interactions energy: -248.000 where: short stacking energy: -104.632 Base-Backbone interact. energy: -1.316 local terms energy: -109.265126 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -22.065 flat angles P-C4'-P energy: -16.263 tors. eta vs tors. theta energy: -20.399 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -350.584907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.584907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.700424 (E_RNA) where: Base-Base interactions energy: -230.753 where: short stacking energy: -88.215 Base-Backbone interact. energy: -1.859 local terms energy: -118.088637 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -27.273 flat angles C4'-P-C4' energy: -28.129 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -19.052 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -335.677914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.677914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.736843 (E_RNA) where: Base-Base interactions energy: -225.823 where: short stacking energy: -92.924 Base-Backbone interact. energy: -0.097 local terms energy: -109.816394 where: bonds (distance) C4'-P energy: -20.408 bonds (distance) P-C4' energy: -23.135 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -13.894 tors. eta vs tors. theta energy: -23.273 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -279.538073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.538073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.340015 (E_RNA) where: Base-Base interactions energy: -193.620 where: short stacking energy: -84.939 Base-Backbone interact. energy: -0.701 local terms energy: -92.019065 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -16.850 flat angles C4'-P-C4' energy: -14.719 flat angles P-C4'-P energy: -15.729 tors. eta vs tors. theta energy: -16.644 Dist. restrs. and SS energy: 6.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -314.006213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.006213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.253483 (E_RNA) where: Base-Base interactions energy: -218.171 where: short stacking energy: -79.070 Base-Backbone interact. energy: 0.224 local terms energy: -96.305850 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -23.410 flat angles C4'-P-C4' energy: -22.383 flat angles P-C4'-P energy: -12.935 tors. eta vs tors. theta energy: -16.253 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -303.982955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.982955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.550633 (E_RNA) where: Base-Base interactions energy: -206.100 where: short stacking energy: -80.883 Base-Backbone interact. energy: -1.246 local terms energy: -97.204367 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -22.728 flat angles P-C4'-P energy: -9.541 tors. eta vs tors. theta energy: -17.069 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -302.280354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.280354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.458762 (E_RNA) where: Base-Base interactions energy: -213.995 where: short stacking energy: -81.255 Base-Backbone interact. energy: 0.436 local terms energy: -88.900289 where: bonds (distance) C4'-P energy: -17.363 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -21.127 flat angles P-C4'-P energy: -16.253 tors. eta vs tors. theta energy: -10.600 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -375.136581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.136581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.271277 (E_RNA) where: Base-Base interactions energy: -257.688 where: short stacking energy: -114.985 Base-Backbone interact. energy: -0.312 local terms energy: -117.271396 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -24.245 flat angles C4'-P-C4' energy: -25.881 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -24.842 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -390.082326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.082326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.160854 (E_RNA) where: Base-Base interactions energy: -264.511 where: short stacking energy: -102.918 Base-Backbone interact. energy: -1.654 local terms energy: -123.995944 where: bonds (distance) C4'-P energy: -29.712 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -14.782 tors. eta vs tors. theta energy: -23.596 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -365.137574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.137574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.190237 (E_RNA) where: Base-Base interactions energy: -240.846 where: short stacking energy: -103.733 Base-Backbone interact. energy: -0.253 local terms energy: -124.091509 where: bonds (distance) C4'-P energy: -25.061 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -24.533 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -356.521032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.521032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.579836 (E_RNA) where: Base-Base interactions energy: -241.688 where: short stacking energy: -93.769 Base-Backbone interact. energy: -0.294 local terms energy: -114.598194 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -26.954 flat angles P-C4'-P energy: -15.713 tors. eta vs tors. theta energy: -22.230 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -345.065242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.065242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.108416 (E_RNA) where: Base-Base interactions energy: -240.541 where: short stacking energy: -104.144 Base-Backbone interact. energy: -0.500 local terms energy: -104.067779 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -22.044 flat angles C4'-P-C4' energy: -20.487 flat angles P-C4'-P energy: -14.047 tors. eta vs tors. theta energy: -24.065 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -350.852851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.852851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.240295 (E_RNA) where: Base-Base interactions energy: -246.515 where: short stacking energy: -95.303 Base-Backbone interact. energy: -0.361 local terms energy: -104.364721 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -21.766 flat angles C4'-P-C4' energy: -20.682 flat angles P-C4'-P energy: -16.712 tors. eta vs tors. theta energy: -24.373 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -322.864172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.864172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.221659 (E_RNA) where: Base-Base interactions energy: -220.080 where: short stacking energy: -81.544 Base-Backbone interact. energy: -0.771 local terms energy: -102.371348 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -22.061 flat angles C4'-P-C4' energy: -22.114 flat angles P-C4'-P energy: -14.887 tors. eta vs tors. theta energy: -22.098 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -267.440805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.440805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.036401 (E_RNA) where: Base-Base interactions energy: -189.140 where: short stacking energy: -80.006 Base-Backbone interact. energy: 1.281 local terms energy: -89.177717 where: bonds (distance) C4'-P energy: -22.631 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -21.084 flat angles P-C4'-P energy: -5.856 tors. eta vs tors. theta energy: -16.856 Dist. restrs. and SS energy: 9.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -286.648199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.648199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.121322 (E_RNA) where: Base-Base interactions energy: -205.691 where: short stacking energy: -82.413 Base-Backbone interact. energy: 1.046 local terms energy: -82.475923 where: bonds (distance) C4'-P energy: -16.503 bonds (distance) P-C4' energy: -18.075 flat angles C4'-P-C4' energy: -20.350 flat angles P-C4'-P energy: -9.075 tors. eta vs tors. theta energy: -18.474 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -326.179446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.179446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.396994 (E_RNA) where: Base-Base interactions energy: -226.580 where: short stacking energy: -91.286 Base-Backbone interact. energy: -0.684 local terms energy: -99.132797 where: bonds (distance) C4'-P energy: -17.605 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -26.784 flat angles P-C4'-P energy: -13.322 tors. eta vs tors. theta energy: -16.232 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -373.949223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.949223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.104812 (E_RNA) where: Base-Base interactions energy: -260.097 where: short stacking energy: -110.439 Base-Backbone interact. energy: -0.113 local terms energy: -113.894410 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -21.634 flat angles P-C4'-P energy: -16.881 tors. eta vs tors. theta energy: -27.398 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -379.653775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.653775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.692370 (E_RNA) where: Base-Base interactions energy: -269.275 where: short stacking energy: -107.780 Base-Backbone interact. energy: -1.608 local terms energy: -108.808988 where: bonds (distance) C4'-P energy: -24.907 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -20.314 flat angles P-C4'-P energy: -14.729 tors. eta vs tors. theta energy: -23.261 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -365.452723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.452723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.495912 (E_RNA) where: Base-Base interactions energy: -243.868 where: short stacking energy: -106.209 Base-Backbone interact. energy: -0.560 local terms energy: -121.067855 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -24.829 flat angles P-C4'-P energy: -17.747 tors. eta vs tors. theta energy: -26.806 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -339.166138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.166138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.506124 (E_RNA) where: Base-Base interactions energy: -243.133 where: short stacking energy: -99.998 Base-Backbone interact. energy: 2.958 local terms energy: -99.331867 where: bonds (distance) C4'-P energy: -17.519 bonds (distance) P-C4' energy: -19.970 flat angles C4'-P-C4' energy: -21.779 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -21.475 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -347.957771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.957771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.967318 (E_RNA) where: Base-Base interactions energy: -238.677 where: short stacking energy: -112.597 Base-Backbone interact. energy: -0.613 local terms energy: -108.677291 where: bonds (distance) C4'-P energy: -17.110 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -22.315 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: -27.071 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -344.662006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.662006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.957890 (E_RNA) where: Base-Base interactions energy: -245.648 where: short stacking energy: -98.801 Base-Backbone interact. energy: -1.027 local terms energy: -98.282738 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -19.611 flat angles C4'-P-C4' energy: -19.828 flat angles P-C4'-P energy: -14.897 tors. eta vs tors. theta energy: -21.548 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -337.979919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.979919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.175126 (E_RNA) where: Base-Base interactions energy: -243.101 where: short stacking energy: -93.136 Base-Backbone interact. energy: -0.423 local terms energy: -94.650692 where: bonds (distance) C4'-P energy: -10.805 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -22.961 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -18.148 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -327.694863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.694863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.926015 (E_RNA) where: Base-Base interactions energy: -243.256 where: short stacking energy: -94.052 Base-Backbone interact. energy: 1.101 local terms energy: -85.771528 where: bonds (distance) C4'-P energy: -10.086 bonds (distance) P-C4' energy: -17.491 flat angles C4'-P-C4' energy: -23.187 flat angles P-C4'-P energy: -17.344 tors. eta vs tors. theta energy: -17.664 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -276.409237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.409237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.788284 (E_RNA) where: Base-Base interactions energy: -196.370 where: short stacking energy: -84.184 Base-Backbone interact. energy: 4.585 local terms energy: -93.003197 where: bonds (distance) C4'-P energy: -27.176 bonds (distance) P-C4' energy: -20.979 flat angles C4'-P-C4' energy: -18.810 flat angles P-C4'-P energy: -11.694 tors. eta vs tors. theta energy: -14.343 Dist. restrs. and SS energy: 8.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -302.529356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.529356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.851404 (E_RNA) where: Base-Base interactions energy: -206.176 where: short stacking energy: -80.634 Base-Backbone interact. energy: -0.151 local terms energy: -96.524642 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -20.833 flat angles C4'-P-C4' energy: -17.775 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -17.221 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -384.729774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.729774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.883578 (E_RNA) where: Base-Base interactions energy: -260.378 where: short stacking energy: -119.290 Base-Backbone interact. energy: 0.006 local terms energy: -124.512107 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -20.536 flat angles C4'-P-C4' energy: -27.126 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -26.711 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -385.462425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.462425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.483614 (E_RNA) where: Base-Base interactions energy: -268.296 where: short stacking energy: -109.615 Base-Backbone interact. energy: -0.631 local terms energy: -116.556067 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -25.874 flat angles P-C4'-P energy: -15.082 tors. eta vs tors. theta energy: -25.878 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -360.357577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.357577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.725106 (E_RNA) where: Base-Base interactions energy: -249.816 where: short stacking energy: -110.157 Base-Backbone interact. energy: -0.171 local terms energy: -110.737953 where: bonds (distance) C4'-P energy: -25.372 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -18.134 flat angles P-C4'-P energy: -13.219 tors. eta vs tors. theta energy: -25.937 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -355.470725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.470725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.484982 (E_RNA) where: Base-Base interactions energy: -244.767 where: short stacking energy: -95.114 Base-Backbone interact. energy: 3.021 local terms energy: -113.738963 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -24.350 flat angles P-C4'-P energy: -17.196 tors. eta vs tors. theta energy: -24.462 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -329.705706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.705706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.767235 (E_RNA) where: Base-Base interactions energy: -223.553 where: short stacking energy: -94.009 Base-Backbone interact. energy: -0.643 local terms energy: -105.570977 where: bonds (distance) C4'-P energy: -21.284 bonds (distance) P-C4' energy: -20.332 flat angles C4'-P-C4' energy: -26.399 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -18.900 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -331.595166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.595166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.942833 (E_RNA) where: Base-Base interactions energy: -225.728 where: short stacking energy: -94.624 Base-Backbone interact. energy: -1.499 local terms energy: -104.715496 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -18.377 flat angles C4'-P-C4' energy: -23.137 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: -24.647 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -339.243305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.243305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.411160 (E_RNA) where: Base-Base interactions energy: -246.015 where: short stacking energy: -91.683 Base-Backbone interact. energy: -0.589 local terms energy: -92.807220 where: bonds (distance) C4'-P energy: -19.827 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -19.666 flat angles P-C4'-P energy: -11.500 tors. eta vs tors. theta energy: -17.317 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -329.863665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.863665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.934586 (E_RNA) where: Base-Base interactions energy: -228.250 where: short stacking energy: -92.086 Base-Backbone interact. energy: -0.991 local terms energy: -100.693124 where: bonds (distance) C4'-P energy: -19.707 bonds (distance) P-C4' energy: -23.459 flat angles C4'-P-C4' energy: -25.493 flat angles P-C4'-P energy: -9.081 tors. eta vs tors. theta energy: -22.953 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -313.130821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.130821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.630453 (E_RNA) where: Base-Base interactions energy: -212.689 where: short stacking energy: -80.807 Base-Backbone interact. energy: -0.352 local terms energy: -100.589254 where: bonds (distance) C4'-P energy: -26.418 bonds (distance) P-C4' energy: -29.056 flat angles C4'-P-C4' energy: -20.504 flat angles P-C4'-P energy: -4.905 tors. eta vs tors. theta energy: -19.706 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -271.872777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.872777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.503635 (E_RNA) where: Base-Base interactions energy: -182.289 where: short stacking energy: -77.496 Base-Backbone interact. energy: -1.560 local terms energy: -95.654441 where: bonds (distance) C4'-P energy: -20.282 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -20.382 flat angles P-C4'-P energy: -15.341 tors. eta vs tors. theta energy: -11.948 Dist. restrs. and SS energy: 7.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -386.428521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.428521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.556373 (E_RNA) where: Base-Base interactions energy: -262.067 where: short stacking energy: -117.961 Base-Backbone interact. energy: -0.157 local terms energy: -124.332323 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -24.476 flat angles P-C4'-P energy: -18.614 tors. eta vs tors. theta energy: -30.518 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -385.284206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.284206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.345045 (E_RNA) where: Base-Base interactions energy: -274.758 where: short stacking energy: -110.655 Base-Backbone interact. energy: -0.254 local terms energy: -110.333593 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -25.393 flat angles P-C4'-P energy: -19.399 tors. eta vs tors. theta energy: -20.947 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -369.958901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.958901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.063889 (E_RNA) where: Base-Base interactions energy: -254.301 where: short stacking energy: -108.527 Base-Backbone interact. energy: -0.271 local terms energy: -115.492804 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -28.576 flat angles P-C4'-P energy: -16.973 tors. eta vs tors. theta energy: -25.861 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -332.858716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.858716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.948400 (E_RNA) where: Base-Base interactions energy: -236.420 where: short stacking energy: -95.026 Base-Backbone interact. energy: -0.689 local terms energy: -95.839779 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -20.558 flat angles C4'-P-C4' energy: -21.027 flat angles P-C4'-P energy: -17.199 tors. eta vs tors. theta energy: -15.301 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -351.100662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.100662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.278796 (E_RNA) where: Base-Base interactions energy: -235.411 where: short stacking energy: -99.319 Base-Backbone interact. energy: -0.810 local terms energy: -115.058323 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -20.495 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -23.021 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -330.113529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.113529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.157696 (E_RNA) where: Base-Base interactions energy: -223.842 where: short stacking energy: -94.019 Base-Backbone interact. energy: -0.542 local terms energy: -105.774258 where: bonds (distance) C4'-P energy: -25.847 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -21.348 flat angles P-C4'-P energy: -10.996 tors. eta vs tors. theta energy: -23.832 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -333.717796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.717796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.874725 (E_RNA) where: Base-Base interactions energy: -238.511 where: short stacking energy: -100.318 Base-Backbone interact. energy: -0.872 local terms energy: -94.491238 where: bonds (distance) C4'-P energy: -17.090 bonds (distance) P-C4' energy: -27.010 flat angles C4'-P-C4' energy: -21.415 flat angles P-C4'-P energy: -11.935 tors. eta vs tors. theta energy: -17.040 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -336.485093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.485093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.576433 (E_RNA) where: Base-Base interactions energy: -217.230 where: short stacking energy: -78.607 Base-Backbone interact. energy: -0.606 local terms energy: -118.740639 where: bonds (distance) C4'-P energy: -30.111 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -26.491 flat angles P-C4'-P energy: -15.081 tors. eta vs tors. theta energy: -21.070 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -301.458468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.458468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.540012 (E_RNA) where: Base-Base interactions energy: -211.012 where: short stacking energy: -79.837 Base-Backbone interact. energy: -1.111 local terms energy: -89.417407 where: bonds (distance) C4'-P energy: -20.200 bonds (distance) P-C4' energy: -24.403 flat angles C4'-P-C4' energy: -24.813 flat angles P-C4'-P energy: -9.405 tors. eta vs tors. theta energy: -10.596 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -288.923571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.923571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.401198 (E_RNA) where: Base-Base interactions energy: -209.041 where: short stacking energy: -84.039 Base-Backbone interact. energy: -1.203 local terms energy: -86.156988 where: bonds (distance) C4'-P energy: -20.009 bonds (distance) P-C4' energy: -14.271 flat angles C4'-P-C4' energy: -25.784 flat angles P-C4'-P energy: -12.640 tors. eta vs tors. theta energy: -13.452 Dist. restrs. and SS energy: 7.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -392.765365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.765365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.894551 (E_RNA) where: Base-Base interactions energy: -262.383 where: short stacking energy: -113.492 Base-Backbone interact. energy: -0.305 local terms energy: -130.207332 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -26.359 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -388.025528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.025528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.170667 (E_RNA) where: Base-Base interactions energy: -269.674 where: short stacking energy: -112.465 Base-Backbone interact. energy: -0.843 local terms energy: -117.653008 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -27.507 flat angles C4'-P-C4' energy: -25.629 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -20.789 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -378.819371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.819371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.872252 (E_RNA) where: Base-Base interactions energy: -253.704 where: short stacking energy: -106.676 Base-Backbone interact. energy: -0.958 local terms energy: -124.210881 where: bonds (distance) C4'-P energy: -23.934 bonds (distance) P-C4' energy: -28.402 flat angles C4'-P-C4' energy: -26.046 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -24.352 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -356.584971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.584971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.658408 (E_RNA) where: Base-Base interactions energy: -240.904 where: short stacking energy: -101.118 Base-Backbone interact. energy: 1.200 local terms energy: -116.954784 where: bonds (distance) C4'-P energy: -21.525 bonds (distance) P-C4' energy: -32.959 flat angles C4'-P-C4' energy: -25.521 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -18.179 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -356.501038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.501038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.673079 (E_RNA) where: Base-Base interactions energy: -237.957 where: short stacking energy: -97.657 Base-Backbone interact. energy: -0.584 local terms energy: -118.131888 where: bonds (distance) C4'-P energy: -20.882 bonds (distance) P-C4' energy: -21.662 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -23.884 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -336.448432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.448432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.530833 (E_RNA) where: Base-Base interactions energy: -233.313 where: short stacking energy: -102.711 Base-Backbone interact. energy: -0.475 local terms energy: -102.742192 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -23.611 flat angles P-C4'-P energy: -13.739 tors. eta vs tors. theta energy: -20.773 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -325.440899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.440899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.527911 (E_RNA) where: Base-Base interactions energy: -236.500 where: short stacking energy: -90.886 Base-Backbone interact. energy: -0.670 local terms energy: -88.357619 where: bonds (distance) C4'-P energy: -17.902 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -22.141 flat angles P-C4'-P energy: -10.302 tors. eta vs tors. theta energy: -14.999 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -315.606483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.606483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.943377 (E_RNA) where: Base-Base interactions energy: -225.778 where: short stacking energy: -92.380 Base-Backbone interact. energy: -0.518 local terms energy: -89.647352 where: bonds (distance) C4'-P energy: -14.295 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -15.280 flat angles P-C4'-P energy: -11.171 tors. eta vs tors. theta energy: -23.153 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -283.200206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.200206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.288609 (E_RNA) where: Base-Base interactions energy: -197.067 where: short stacking energy: -87.837 Base-Backbone interact. energy: -1.009 local terms energy: -91.212864 where: bonds (distance) C4'-P energy: -19.720 bonds (distance) P-C4' energy: -20.757 flat angles C4'-P-C4' energy: -23.905 flat angles P-C4'-P energy: -6.874 tors. eta vs tors. theta energy: -19.957 Dist. restrs. and SS energy: 6.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -275.531195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.531195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.633607 (E_RNA) where: Base-Base interactions energy: -197.288 where: short stacking energy: -73.700 Base-Backbone interact. energy: 0.396 local terms energy: -79.742300 where: bonds (distance) C4'-P energy: -13.000 bonds (distance) P-C4' energy: -20.606 flat angles C4'-P-C4' energy: -25.629 flat angles P-C4'-P energy: -12.854 tors. eta vs tors. theta energy: -7.653 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -382.261664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.261664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.297308 (E_RNA) where: Base-Base interactions energy: -257.052 where: short stacking energy: -112.045 Base-Backbone interact. energy: -0.822 local terms energy: -124.422777 where: bonds (distance) C4'-P energy: -23.115 bonds (distance) P-C4' energy: -31.221 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -14.313 tors. eta vs tors. theta energy: -27.129 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -375.591406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.591406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.781511 (E_RNA) where: Base-Base interactions energy: -250.063 where: short stacking energy: -114.607 Base-Backbone interact. energy: -1.442 local terms energy: -124.276406 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -26.667 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -24.640 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -371.346035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.346035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.494206 (E_RNA) where: Base-Base interactions energy: -253.383 where: short stacking energy: -102.284 Base-Backbone interact. energy: -1.061 local terms energy: -117.050849 where: bonds (distance) C4'-P energy: -23.049 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: -19.456 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -368.052979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.052979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.057264 (E_RNA) where: Base-Base interactions energy: -251.730 where: short stacking energy: -104.870 Base-Backbone interact. energy: -1.166 local terms energy: -115.161316 where: bonds (distance) C4'-P energy: -28.720 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -23.467 flat angles P-C4'-P energy: -18.724 tors. eta vs tors. theta energy: -21.791 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -340.659330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.659330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.042947 (E_RNA) where: Base-Base interactions energy: -233.953 where: short stacking energy: -94.072 Base-Backbone interact. energy: -0.356 local terms energy: -106.733207 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -21.833 flat angles C4'-P-C4' energy: -26.986 flat angles P-C4'-P energy: -14.221 tors. eta vs tors. theta energy: -18.663 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -334.788673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.788673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.259390 (E_RNA) where: Base-Base interactions energy: -234.401 where: short stacking energy: -85.759 Base-Backbone interact. energy: -0.889 local terms energy: -99.969078 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -21.430 flat angles C4'-P-C4' energy: -17.106 flat angles P-C4'-P energy: -20.388 tors. eta vs tors. theta energy: -18.243 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -336.866132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.866132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.933350 (E_RNA) where: Base-Base interactions energy: -233.532 where: short stacking energy: -96.314 Base-Backbone interact. energy: 0.233 local terms energy: -103.633627 where: bonds (distance) C4'-P energy: -21.616 bonds (distance) P-C4' energy: -18.494 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -12.078 tors. eta vs tors. theta energy: -23.083 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -308.490655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.490655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.966121 (E_RNA) where: Base-Base interactions energy: -216.257 where: short stacking energy: -91.689 Base-Backbone interact. energy: 0.269 local terms energy: -99.977838 where: bonds (distance) C4'-P energy: -18.356 bonds (distance) P-C4' energy: -20.350 flat angles C4'-P-C4' energy: -23.515 flat angles P-C4'-P energy: -13.918 tors. eta vs tors. theta energy: -23.839 Dist. restrs. and SS energy: 7.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -303.176362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.176362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.293925 (E_RNA) where: Base-Base interactions energy: -217.451 where: short stacking energy: -84.954 Base-Backbone interact. energy: 0.072 local terms energy: -85.914834 where: bonds (distance) C4'-P energy: -10.173 bonds (distance) P-C4' energy: -21.367 flat angles C4'-P-C4' energy: -25.577 flat angles P-C4'-P energy: -9.421 tors. eta vs tors. theta energy: -19.377 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -276.911934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.911934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.640323 (E_RNA) where: Base-Base interactions energy: -197.162 where: short stacking energy: -75.109 Base-Backbone interact. energy: -0.061 local terms energy: -81.416510 where: bonds (distance) C4'-P energy: -21.252 bonds (distance) P-C4' energy: -13.179 flat angles C4'-P-C4' energy: -20.871 flat angles P-C4'-P energy: -15.316 tors. eta vs tors. theta energy: -10.799 Dist. restrs. and SS energy: 1.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -374.465747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.465747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.496707 (E_RNA) where: Base-Base interactions energy: -251.542 where: short stacking energy: -106.198 Base-Backbone interact. energy: 0.195 local terms energy: -123.149350 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -27.841 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -15.023 tors. eta vs tors. theta energy: -24.122 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -390.547036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.547036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.651132 (E_RNA) where: Base-Base interactions energy: -259.714 where: short stacking energy: -115.104 Base-Backbone interact. energy: 0.143 local terms energy: -131.079623 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -29.800 flat angles C4'-P-C4' energy: -28.821 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -28.919 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -367.901380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.901380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.990756 (E_RNA) where: Base-Base interactions energy: -254.837 where: short stacking energy: -107.214 Base-Backbone interact. energy: -1.375 local terms energy: -111.778502 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -22.430 flat angles P-C4'-P energy: -13.950 tors. eta vs tors. theta energy: -24.333 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -367.844874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.844874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.917902 (E_RNA) where: Base-Base interactions energy: -255.640 where: short stacking energy: -109.404 Base-Backbone interact. energy: -1.219 local terms energy: -111.058835 where: bonds (distance) C4'-P energy: -23.127 bonds (distance) P-C4' energy: -22.007 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -14.176 tors. eta vs tors. theta energy: -23.642 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -340.837814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.837814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.231847 (E_RNA) where: Base-Base interactions energy: -232.719 where: short stacking energy: -86.700 Base-Backbone interact. energy: -0.626 local terms energy: -107.887011 where: bonds (distance) C4'-P energy: -22.391 bonds (distance) P-C4' energy: -29.612 flat angles C4'-P-C4' energy: -25.197 flat angles P-C4'-P energy: -10.008 tors. eta vs tors. theta energy: -20.679 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -333.105093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.105093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.471742 (E_RNA) where: Base-Base interactions energy: -225.778 where: short stacking energy: -87.803 Base-Backbone interact. energy: 2.055 local terms energy: -109.749377 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -18.167 flat angles C4'-P-C4' energy: -28.453 flat angles P-C4'-P energy: -18.066 tors. eta vs tors. theta energy: -19.653 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -338.621727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.621727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.765504 (E_RNA) where: Base-Base interactions energy: -229.194 where: short stacking energy: -99.346 Base-Backbone interact. energy: -0.248 local terms energy: -109.323603 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -25.110 flat angles P-C4'-P energy: -13.544 tors. eta vs tors. theta energy: -22.075 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -309.234395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.234395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.741680 (E_RNA) where: Base-Base interactions energy: -208.204 where: short stacking energy: -97.912 Base-Backbone interact. energy: -1.068 local terms energy: -106.469746 where: bonds (distance) C4'-P energy: -20.743 bonds (distance) P-C4' energy: -22.452 flat angles C4'-P-C4' energy: -24.044 flat angles P-C4'-P energy: -17.850 tors. eta vs tors. theta energy: -21.381 Dist. restrs. and SS energy: 6.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -313.555090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.555090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.733808 (E_RNA) where: Base-Base interactions energy: -224.871 where: short stacking energy: -97.434 Base-Backbone interact. energy: -0.657 local terms energy: -88.205466 where: bonds (distance) C4'-P energy: -17.415 bonds (distance) P-C4' energy: -21.988 flat angles C4'-P-C4' energy: -20.419 flat angles P-C4'-P energy: -13.486 tors. eta vs tors. theta energy: -14.897 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -297.784032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.784032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.397499 (E_RNA) where: Base-Base interactions energy: -208.626 where: short stacking energy: -85.672 Base-Backbone interact. energy: -0.929 local terms energy: -90.842105 where: bonds (distance) C4'-P energy: -17.835 bonds (distance) P-C4' energy: -21.882 flat angles C4'-P-C4' energy: -22.006 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -10.457 Dist. restrs. and SS energy: 2.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -371.437171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.437171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.505623 (E_RNA) where: Base-Base interactions energy: -258.236 where: short stacking energy: -116.160 Base-Backbone interact. energy: -0.738 local terms energy: -112.532091 where: bonds (distance) C4'-P energy: -20.494 bonds (distance) P-C4' energy: -21.821 flat angles C4'-P-C4' energy: -21.901 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -27.224 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -368.744728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.744728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.932061 (E_RNA) where: Base-Base interactions energy: -254.419 where: short stacking energy: -108.651 Base-Backbone interact. energy: -1.385 local terms energy: -113.127925 where: bonds (distance) C4'-P energy: -22.941 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -26.190 flat angles P-C4'-P energy: -14.244 tors. eta vs tors. theta energy: -20.732 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -378.721676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.721676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.771844 (E_RNA) where: Base-Base interactions energy: -255.234 where: short stacking energy: -111.665 Base-Backbone interact. energy: -1.170 local terms energy: -122.367857 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -29.838 flat angles C4'-P-C4' energy: -20.401 flat angles P-C4'-P energy: -14.278 tors. eta vs tors. theta energy: -33.975 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -371.104401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.104401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.288073 (E_RNA) where: Base-Base interactions energy: -248.780 where: short stacking energy: -102.355 Base-Backbone interact. energy: -1.611 local terms energy: -120.897577 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -22.410 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -21.435 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -370.263206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.263206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.524016 (E_RNA) where: Base-Base interactions energy: -248.410 where: short stacking energy: -106.190 Base-Backbone interact. energy: -1.019 local terms energy: -121.094380 where: bonds (distance) C4'-P energy: -19.153 bonds (distance) P-C4' energy: -29.912 flat angles C4'-P-C4' energy: -24.223 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -28.682 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -350.430414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.430414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.680951 (E_RNA) where: Base-Base interactions energy: -244.970 where: short stacking energy: -99.546 Base-Backbone interact. energy: 3.470 local terms energy: -109.180733 where: bonds (distance) C4'-P energy: -25.537 bonds (distance) P-C4' energy: -24.300 flat angles C4'-P-C4' energy: -21.628 flat angles P-C4'-P energy: -16.536 tors. eta vs tors. theta energy: -21.180 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -330.914375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.914375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.023718 (E_RNA) where: Base-Base interactions energy: -231.916 where: short stacking energy: -103.348 Base-Backbone interact. energy: -0.788 local terms energy: -98.319426 where: bonds (distance) C4'-P energy: -17.652 bonds (distance) P-C4' energy: -22.983 flat angles C4'-P-C4' energy: -22.876 flat angles P-C4'-P energy: -13.918 tors. eta vs tors. theta energy: -20.892 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -298.312768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.312768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.820301 (E_RNA) where: Base-Base interactions energy: -212.983 where: short stacking energy: -87.291 Base-Backbone interact. energy: 0.066 local terms energy: -85.903988 where: bonds (distance) C4'-P energy: -16.921 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -14.277 flat angles P-C4'-P energy: -16.489 tors. eta vs tors. theta energy: -15.277 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -296.488359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.488359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.295245 (E_RNA) where: Base-Base interactions energy: -205.936 where: short stacking energy: -83.215 Base-Backbone interact. energy: -0.843 local terms energy: -95.516045 where: bonds (distance) C4'-P energy: -24.423 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -19.955 flat angles P-C4'-P energy: -10.984 tors. eta vs tors. theta energy: -16.597 Dist. restrs. and SS energy: 5.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -290.399818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.399818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.521384 (E_RNA) where: Base-Base interactions energy: -194.090 where: short stacking energy: -70.734 Base-Backbone interact. energy: -0.008 local terms energy: -96.423859 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -25.112 flat angles C4'-P-C4' energy: -24.847 flat angles P-C4'-P energy: -10.791 tors. eta vs tors. theta energy: -12.149 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -389.889957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.889957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.966023 (E_RNA) where: Base-Base interactions energy: -271.594 where: short stacking energy: -104.811 Base-Backbone interact. energy: -1.381 local terms energy: -116.990149 where: bonds (distance) C4'-P energy: -23.931 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -26.180 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -19.777 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -377.293340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.293340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.374282 (E_RNA) where: Base-Base interactions energy: -259.650 where: short stacking energy: -108.514 Base-Backbone interact. energy: -0.668 local terms energy: -117.056322 where: bonds (distance) C4'-P energy: -21.492 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -24.595 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -25.108 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -358.680123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.680123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.769597 (E_RNA) where: Base-Base interactions energy: -239.300 where: short stacking energy: -88.171 Base-Backbone interact. energy: -0.653 local terms energy: -118.816274 where: bonds (distance) C4'-P energy: -26.319 bonds (distance) P-C4' energy: -29.242 flat angles C4'-P-C4' energy: -24.541 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -21.815 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -379.148182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.148182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.219995 (E_RNA) where: Base-Base interactions energy: -268.100 where: short stacking energy: -121.450 Base-Backbone interact. energy: -0.242 local terms energy: -110.877835 where: bonds (distance) C4'-P energy: -19.146 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -24.503 flat angles P-C4'-P energy: -14.875 tors. eta vs tors. theta energy: -28.850 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -362.956824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.956824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.314338 (E_RNA) where: Base-Base interactions energy: -257.337 where: short stacking energy: -96.297 Base-Backbone interact. energy: -0.774 local terms energy: -105.204217 where: bonds (distance) C4'-P energy: -23.483 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -22.984 flat angles P-C4'-P energy: -13.958 tors. eta vs tors. theta energy: -21.537 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -343.380858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.380858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.571968 (E_RNA) where: Base-Base interactions energy: -237.985 where: short stacking energy: -99.956 Base-Backbone interact. energy: -0.588 local terms energy: -104.999273 where: bonds (distance) C4'-P energy: -18.147 bonds (distance) P-C4' energy: -26.182 flat angles C4'-P-C4' energy: -23.521 flat angles P-C4'-P energy: -13.779 tors. eta vs tors. theta energy: -23.371 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -288.386736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.386736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.784808 (E_RNA) where: Base-Base interactions energy: -206.007 where: short stacking energy: -91.746 Base-Backbone interact. energy: -0.130 local terms energy: -82.647579 where: bonds (distance) C4'-P energy: -20.130 bonds (distance) P-C4' energy: -16.681 flat angles C4'-P-C4' energy: -17.204 flat angles P-C4'-P energy: -7.460 tors. eta vs tors. theta energy: -21.171 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -318.054257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.054257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.138642 (E_RNA) where: Base-Base interactions energy: -217.547 where: short stacking energy: -82.327 Base-Backbone interact. energy: -1.337 local terms energy: -99.254418 where: bonds (distance) C4'-P energy: -17.766 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -18.735 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -16.584 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -299.008885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.008885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.632331 (E_RNA) where: Base-Base interactions energy: -206.438 where: short stacking energy: -75.726 Base-Backbone interact. energy: 0.618 local terms energy: -93.812802 where: bonds (distance) C4'-P energy: -19.729 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -12.606 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -12.022 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -272.667482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.667482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.952686 (E_RNA) where: Base-Base interactions energy: -186.778 where: short stacking energy: -77.046 Base-Backbone interact. energy: 4.449 local terms energy: -95.624077 where: bonds (distance) C4'-P energy: -23.181 bonds (distance) P-C4' energy: -22.608 flat angles C4'-P-C4' energy: -23.059 flat angles P-C4'-P energy: -12.785 tors. eta vs tors. theta energy: -13.991 Dist. restrs. and SS energy: 5.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -397.920587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.920587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.322861 (E_RNA) where: Base-Base interactions energy: -276.585 where: short stacking energy: -113.171 Base-Backbone interact. energy: -0.867 local terms energy: -120.870739 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -22.827 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -25.823 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -380.517411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.517411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.784985 (E_RNA) where: Base-Base interactions energy: -260.136 where: short stacking energy: -118.109 Base-Backbone interact. energy: 0.406 local terms energy: -121.054728 where: bonds (distance) C4'-P energy: -17.895 bonds (distance) P-C4' energy: -31.158 flat angles C4'-P-C4' energy: -25.723 flat angles P-C4'-P energy: -16.697 tors. eta vs tors. theta energy: -29.582 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -362.453810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.453810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.632784 (E_RNA) where: Base-Base interactions energy: -241.937 where: short stacking energy: -99.307 Base-Backbone interact. energy: -0.154 local terms energy: -120.541533 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -24.814 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -17.012 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -364.697918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.697918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.806064 (E_RNA) where: Base-Base interactions energy: -249.097 where: short stacking energy: -90.596 Base-Backbone interact. energy: -1.957 local terms energy: -113.751826 where: bonds (distance) C4'-P energy: -15.217 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -26.446 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -22.783 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -357.952882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.952882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.143312 (E_RNA) where: Base-Base interactions energy: -248.616 where: short stacking energy: -109.044 Base-Backbone interact. energy: 0.106 local terms energy: -109.633539 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -20.781 flat angles C4'-P-C4' energy: -21.378 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -26.227 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -309.369452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.369452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.563827 (E_RNA) where: Base-Base interactions energy: -225.317 where: short stacking energy: -86.023 Base-Backbone interact. energy: -0.493 local terms energy: -83.754555 where: bonds (distance) C4'-P energy: -11.413 bonds (distance) P-C4' energy: -21.042 flat angles C4'-P-C4' energy: -19.061 flat angles P-C4'-P energy: -13.888 tors. eta vs tors. theta energy: -18.350 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -321.925164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.925164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.264529 (E_RNA) where: Base-Base interactions energy: -219.978 where: short stacking energy: -84.681 Base-Backbone interact. energy: -0.977 local terms energy: -101.309960 where: bonds (distance) C4'-P energy: -19.498 bonds (distance) P-C4' energy: -16.803 flat angles C4'-P-C4' energy: -27.519 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -19.090 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -318.115334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.115334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.127061 (E_RNA) where: Base-Base interactions energy: -222.586 where: short stacking energy: -95.712 Base-Backbone interact. energy: -0.067 local terms energy: -95.474162 where: bonds (distance) C4'-P energy: -19.984 bonds (distance) P-C4' energy: -26.732 flat angles C4'-P-C4' energy: -21.053 flat angles P-C4'-P energy: -5.922 tors. eta vs tors. theta energy: -21.783 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -311.093981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.093981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.145756 (E_RNA) where: Base-Base interactions energy: -220.612 where: short stacking energy: -79.608 Base-Backbone interact. energy: 1.110 local terms energy: -91.643901 where: bonds (distance) C4'-P energy: -18.427 bonds (distance) P-C4' energy: -21.762 flat angles C4'-P-C4' energy: -23.375 flat angles P-C4'-P energy: -13.406 tors. eta vs tors. theta energy: -14.673 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -251.948793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.948793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.728208 (E_RNA) where: Base-Base interactions energy: -184.924 where: short stacking energy: -74.037 Base-Backbone interact. energy: -0.156 local terms energy: -78.648113 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -20.527 flat angles C4'-P-C4' energy: -11.572 flat angles P-C4'-P energy: -9.594 tors. eta vs tors. theta energy: -14.492 Dist. restrs. and SS energy: 11.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -384.738611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.738611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.844241 (E_RNA) where: Base-Base interactions energy: -264.880 where: short stacking energy: -119.122 Base-Backbone interact. energy: 0.390 local terms energy: -120.353572 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -28.204 flat angles C4'-P-C4' energy: -23.845 flat angles P-C4'-P energy: -15.341 tors. eta vs tors. theta energy: -25.817 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -391.274779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.274779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.567046 (E_RNA) where: Base-Base interactions energy: -274.186 where: short stacking energy: -104.586 Base-Backbone interact. energy: -2.214 local terms energy: -115.166678 where: bonds (distance) C4'-P energy: -18.067 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -23.809 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -392.432595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.432595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.592049 (E_RNA) where: Base-Base interactions energy: -276.066 where: short stacking energy: -112.564 Base-Backbone interact. energy: 0.013 local terms energy: -116.539105 where: bonds (distance) C4'-P energy: -18.423 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -27.824 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -23.872 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -348.748446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.748446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.846766 (E_RNA) where: Base-Base interactions energy: -240.829 where: short stacking energy: -98.157 Base-Backbone interact. energy: 4.352 local terms energy: -112.369750 where: bonds (distance) C4'-P energy: -23.049 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -25.241 flat angles P-C4'-P energy: -19.598 tors. eta vs tors. theta energy: -18.530 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -356.239979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.239979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.348812 (E_RNA) where: Base-Base interactions energy: -247.148 where: short stacking energy: -108.828 Base-Backbone interact. energy: -0.123 local terms energy: -109.077750 where: bonds (distance) C4'-P energy: -19.807 bonds (distance) P-C4' energy: -21.248 flat angles C4'-P-C4' energy: -24.610 flat angles P-C4'-P energy: -16.424 tors. eta vs tors. theta energy: -26.990 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -354.361736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.361736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.475736 (E_RNA) where: Base-Base interactions energy: -246.977 where: short stacking energy: -101.800 Base-Backbone interact. energy: -1.395 local terms energy: -106.104064 where: bonds (distance) C4'-P energy: -18.003 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -23.929 flat angles P-C4'-P energy: -18.173 tors. eta vs tors. theta energy: -22.516 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -325.969174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.969174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.098482 (E_RNA) where: Base-Base interactions energy: -223.590 where: short stacking energy: -92.527 Base-Backbone interact. energy: -0.573 local terms energy: -101.935718 where: bonds (distance) C4'-P energy: -19.430 bonds (distance) P-C4' energy: -18.904 flat angles C4'-P-C4' energy: -24.549 flat angles P-C4'-P energy: -13.079 tors. eta vs tors. theta energy: -25.974 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -334.365016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.365016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.576765 (E_RNA) where: Base-Base interactions energy: -243.326 where: short stacking energy: -101.339 Base-Backbone interact. energy: -1.703 local terms energy: -89.547999 where: bonds (distance) C4'-P energy: -16.354 bonds (distance) P-C4' energy: -13.454 flat angles C4'-P-C4' energy: -22.645 flat angles P-C4'-P energy: -13.664 tors. eta vs tors. theta energy: -23.431 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -325.196635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.196635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.302137 (E_RNA) where: Base-Base interactions energy: -223.358 where: short stacking energy: -90.987 Base-Backbone interact. energy: 0.558 local terms energy: -102.501749 where: bonds (distance) C4'-P energy: -15.788 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -21.392 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -22.589 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -268.438842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.438842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.979802 (E_RNA) where: Base-Base interactions energy: -186.811 where: short stacking energy: -76.351 Base-Backbone interact. energy: -0.454 local terms energy: -89.715482 where: bonds (distance) C4'-P energy: -13.414 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -22.269 flat angles P-C4'-P energy: -10.980 tors. eta vs tors. theta energy: -19.088 Dist. restrs. and SS energy: 8.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -385.784111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.784111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.826059 (E_RNA) where: Base-Base interactions energy: -265.767 where: short stacking energy: -119.387 Base-Backbone interact. energy: -0.130 local terms energy: -119.928914 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -17.810 tors. eta vs tors. theta energy: -23.683 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -401.684750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.684750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.715510 (E_RNA) where: Base-Base interactions energy: -291.000 where: short stacking energy: -115.268 Base-Backbone interact. energy: -1.801 local terms energy: -108.914515 where: bonds (distance) C4'-P energy: -18.957 bonds (distance) P-C4' energy: -21.828 flat angles C4'-P-C4' energy: -25.390 flat angles P-C4'-P energy: -16.022 tors. eta vs tors. theta energy: -26.718 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -355.500649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.500649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.425430 (E_RNA) where: Base-Base interactions energy: -247.477 where: short stacking energy: -97.608 Base-Backbone interact. energy: -1.128 local terms energy: -107.821233 where: bonds (distance) C4'-P energy: -21.835 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -21.287 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -20.536 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -361.406020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.406020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.577122 (E_RNA) where: Base-Base interactions energy: -249.943 where: short stacking energy: -108.709 Base-Backbone interact. energy: -0.425 local terms energy: -111.209106 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -23.565 flat angles C4'-P-C4' energy: -27.333 flat angles P-C4'-P energy: -14.769 tors. eta vs tors. theta energy: -24.060 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -346.080941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.080941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.219803 (E_RNA) where: Base-Base interactions energy: -242.650 where: short stacking energy: -102.941 Base-Backbone interact. energy: -0.695 local terms energy: -102.874839 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -23.225 flat angles P-C4'-P energy: -7.810 tors. eta vs tors. theta energy: -20.697 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -349.290431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.290431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.813969 (E_RNA) where: Base-Base interactions energy: -235.719 where: short stacking energy: -103.992 Base-Backbone interact. energy: -0.521 local terms energy: -113.573225 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -23.638 flat angles P-C4'-P energy: -17.588 tors. eta vs tors. theta energy: -25.983 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -321.548707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.548707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.894287 (E_RNA) where: Base-Base interactions energy: -230.349 where: short stacking energy: -90.709 Base-Backbone interact. energy: -0.613 local terms energy: -90.931827 where: bonds (distance) C4'-P energy: -23.185 bonds (distance) P-C4' energy: -21.836 flat angles C4'-P-C4' energy: -27.123 flat angles P-C4'-P energy: -3.325 tors. eta vs tors. theta energy: -15.464 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -301.318173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.318173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.833804 (E_RNA) where: Base-Base interactions energy: -207.337 where: short stacking energy: -91.209 Base-Backbone interact. energy: -0.962 local terms energy: -94.535696 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -26.862 flat angles C4'-P-C4' energy: -21.772 flat angles P-C4'-P energy: -6.263 tors. eta vs tors. theta energy: -15.831 Dist. restrs. and SS energy: 1.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -323.825430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.825430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.195003 (E_RNA) where: Base-Base interactions energy: -237.969 where: short stacking energy: -101.119 Base-Backbone interact. energy: -0.379 local terms energy: -85.846311 where: bonds (distance) C4'-P energy: -14.471 bonds (distance) P-C4' energy: -15.602 flat angles C4'-P-C4' energy: -21.899 flat angles P-C4'-P energy: -8.902 tors. eta vs tors. theta energy: -24.972 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -293.985504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.985504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.037253 (E_RNA) where: Base-Base interactions energy: -211.625 where: short stacking energy: -83.958 Base-Backbone interact. energy: -0.850 local terms energy: -88.562175 where: bonds (distance) C4'-P energy: -13.153 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -22.448 flat angles P-C4'-P energy: -12.569 tors. eta vs tors. theta energy: -15.050 Dist. restrs. and SS energy: 7.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -402.668511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.668511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.787582 (E_RNA) where: Base-Base interactions energy: -288.383 where: short stacking energy: -119.116 Base-Backbone interact. energy: -1.320 local terms energy: -113.085353 where: bonds (distance) C4'-P energy: -19.753 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -26.933 flat angles P-C4'-P energy: -16.740 tors. eta vs tors. theta energy: -24.335 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -374.634034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.634034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.655810 (E_RNA) where: Base-Base interactions energy: -257.403 where: short stacking energy: -107.487 Base-Backbone interact. energy: 0.281 local terms energy: -117.533815 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -28.839 flat angles C4'-P-C4' energy: -27.331 flat angles P-C4'-P energy: -12.029 tors. eta vs tors. theta energy: -26.105 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -373.996139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.996139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.095174 (E_RNA) where: Base-Base interactions energy: -251.386 where: short stacking energy: -108.035 Base-Backbone interact. energy: -1.287 local terms energy: -121.422013 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -24.653 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: -23.344 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -359.847520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.847520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.032099 (E_RNA) where: Base-Base interactions energy: -249.998 where: short stacking energy: -96.114 Base-Backbone interact. energy: -0.413 local terms energy: -109.621366 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -26.782 flat angles C4'-P-C4' energy: -25.384 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: -17.672 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -346.937628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.937628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.107513 (E_RNA) where: Base-Base interactions energy: -239.152 where: short stacking energy: -100.245 Base-Backbone interact. energy: 0.903 local terms energy: -108.858555 where: bonds (distance) C4'-P energy: -18.049 bonds (distance) P-C4' energy: -27.457 flat angles C4'-P-C4' energy: -22.994 flat angles P-C4'-P energy: -17.716 tors. eta vs tors. theta energy: -22.642 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -345.658715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.658715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.934112 (E_RNA) where: Base-Base interactions energy: -245.121 where: short stacking energy: -92.832 Base-Backbone interact. energy: -0.080 local terms energy: -100.732602 where: bonds (distance) C4'-P energy: -24.510 bonds (distance) P-C4' energy: -21.889 flat angles C4'-P-C4' energy: -20.261 flat angles P-C4'-P energy: -12.379 tors. eta vs tors. theta energy: -21.695 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -333.033347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.033347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.352615 (E_RNA) where: Base-Base interactions energy: -238.472 where: short stacking energy: -97.913 Base-Backbone interact. energy: -0.700 local terms energy: -94.180617 where: bonds (distance) C4'-P energy: -16.747 bonds (distance) P-C4' energy: -22.549 flat angles C4'-P-C4' energy: -24.152 flat angles P-C4'-P energy: -9.216 tors. eta vs tors. theta energy: -21.517 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -287.777367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.777367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.205378 (E_RNA) where: Base-Base interactions energy: -195.439 where: short stacking energy: -73.313 Base-Backbone interact. energy: -0.269 local terms energy: -94.496942 where: bonds (distance) C4'-P energy: -22.005 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -16.977 flat angles P-C4'-P energy: -13.381 tors. eta vs tors. theta energy: -17.523 Dist. restrs. and SS energy: 2.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -326.848145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.848145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.996272 (E_RNA) where: Base-Base interactions energy: -239.288 where: short stacking energy: -103.404 Base-Backbone interact. energy: -0.246 local terms energy: -87.463052 where: bonds (distance) C4'-P energy: -21.939 bonds (distance) P-C4' energy: -19.028 flat angles C4'-P-C4' energy: -19.213 flat angles P-C4'-P energy: -10.211 tors. eta vs tors. theta energy: -17.071 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -275.158844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.158844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.928487 (E_RNA) where: Base-Base interactions energy: -197.179 where: short stacking energy: -92.807 Base-Backbone interact. energy: -1.042 local terms energy: -83.707167 where: bonds (distance) C4'-P energy: -21.810 bonds (distance) P-C4' energy: -15.890 flat angles C4'-P-C4' energy: -25.489 flat angles P-C4'-P energy: -4.907 tors. eta vs tors. theta energy: -15.611 Dist. restrs. and SS energy: 6.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -392.771668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.771668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.844638 (E_RNA) where: Base-Base interactions energy: -277.669 where: short stacking energy: -107.385 Base-Backbone interact. energy: -1.229 local terms energy: -113.946361 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -23.807 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -21.132 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -375.190251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.190251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.205753 (E_RNA) where: Base-Base interactions energy: -249.549 where: short stacking energy: -101.935 Base-Backbone interact. energy: 0.316 local terms energy: -125.972876 where: bonds (distance) C4'-P energy: -26.642 bonds (distance) P-C4' energy: -30.682 flat angles C4'-P-C4' energy: -27.490 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -22.796 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -360.914283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.914283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.025857 (E_RNA) where: Base-Base interactions energy: -246.999 where: short stacking energy: -108.854 Base-Backbone interact. energy: -0.147 local terms energy: -113.879485 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -26.256 flat angles P-C4'-P energy: -13.497 tors. eta vs tors. theta energy: -24.947 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -339.986333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.986333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.012603 (E_RNA) where: Base-Base interactions energy: -239.468 where: short stacking energy: -95.242 Base-Backbone interact. energy: -0.427 local terms energy: -100.117171 where: bonds (distance) C4'-P energy: -15.017 bonds (distance) P-C4' energy: -23.533 flat angles C4'-P-C4' energy: -21.367 flat angles P-C4'-P energy: -17.793 tors. eta vs tors. theta energy: -22.408 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -350.038141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.038141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.111127 (E_RNA) where: Base-Base interactions energy: -235.095 where: short stacking energy: -89.815 Base-Backbone interact. energy: -1.444 local terms energy: -113.572297 where: bonds (distance) C4'-P energy: -17.047 bonds (distance) P-C4' energy: -28.855 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -17.822 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -323.362080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.362080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.754023 (E_RNA) where: Base-Base interactions energy: -234.354 where: short stacking energy: -95.921 Base-Backbone interact. energy: -0.354 local terms energy: -89.045360 where: bonds (distance) C4'-P energy: -19.230 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -16.279 flat angles P-C4'-P energy: -15.784 tors. eta vs tors. theta energy: -15.433 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -343.572015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.572015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.650886 (E_RNA) where: Base-Base interactions energy: -253.252 where: short stacking energy: -95.758 Base-Backbone interact. energy: -1.175 local terms energy: -89.224239 where: bonds (distance) C4'-P energy: -19.595 bonds (distance) P-C4' energy: -15.490 flat angles C4'-P-C4' energy: -24.007 flat angles P-C4'-P energy: -14.223 tors. eta vs tors. theta energy: -15.909 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -330.665240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.665240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.902187 (E_RNA) where: Base-Base interactions energy: -231.851 where: short stacking energy: -97.016 Base-Backbone interact. energy: -0.537 local terms energy: -98.513582 where: bonds (distance) C4'-P energy: -21.980 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -21.187 flat angles P-C4'-P energy: -10.433 tors. eta vs tors. theta energy: -20.978 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -280.158327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.158327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.654364 (E_RNA) where: Base-Base interactions energy: -196.831 where: short stacking energy: -74.853 Base-Backbone interact. energy: 5.995 local terms energy: -89.818794 where: bonds (distance) C4'-P energy: -19.306 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -18.808 flat angles P-C4'-P energy: -18.124 tors. eta vs tors. theta energy: -8.715 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -262.540104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.540104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.260544 (E_RNA) where: Base-Base interactions energy: -186.986 where: short stacking energy: -75.837 Base-Backbone interact. energy: -0.357 local terms energy: -79.917691 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -18.105 flat angles C4'-P-C4' energy: -16.589 flat angles P-C4'-P energy: -3.749 tors. eta vs tors. theta energy: -16.722 Dist. restrs. and SS energy: 4.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -386.514558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.514558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.636088 (E_RNA) where: Base-Base interactions energy: -273.722 where: short stacking energy: -109.983 Base-Backbone interact. energy: -2.269 local terms energy: -110.645948 where: bonds (distance) C4'-P energy: -22.635 bonds (distance) P-C4' energy: -23.516 flat angles C4'-P-C4' energy: -23.003 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -22.132 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -373.099543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.099543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.198565 (E_RNA) where: Base-Base interactions energy: -249.175 where: short stacking energy: -107.468 Base-Backbone interact. energy: -0.238 local terms energy: -123.785234 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -22.447 flat angles P-C4'-P energy: -17.018 tors. eta vs tors. theta energy: -31.179 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -356.658152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.658152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.818349 (E_RNA) where: Base-Base interactions energy: -240.098 where: short stacking energy: -102.695 Base-Backbone interact. energy: -0.644 local terms energy: -116.076797 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -24.147 flat angles P-C4'-P energy: -18.284 tors. eta vs tors. theta energy: -20.955 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -354.086498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.086498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.331287 (E_RNA) where: Base-Base interactions energy: -243.118 where: short stacking energy: -107.687 Base-Backbone interact. energy: -1.379 local terms energy: -109.834339 where: bonds (distance) C4'-P energy: -22.618 bonds (distance) P-C4' energy: -20.723 flat angles C4'-P-C4' energy: -22.079 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -25.048 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -317.224991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.224991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.460781 (E_RNA) where: Base-Base interactions energy: -219.374 where: short stacking energy: -82.089 Base-Backbone interact. energy: -0.227 local terms energy: -97.859437 where: bonds (distance) C4'-P energy: -23.168 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -19.013 flat angles P-C4'-P energy: -14.766 tors. eta vs tors. theta energy: -14.233 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -354.948423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.948423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.013593 (E_RNA) where: Base-Base interactions energy: -249.546 where: short stacking energy: -104.030 Base-Backbone interact. energy: 0.199 local terms energy: -105.666685 where: bonds (distance) C4'-P energy: -24.315 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -22.473 flat angles P-C4'-P energy: -14.637 tors. eta vs tors. theta energy: -20.779 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -342.915121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.915121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.951983 (E_RNA) where: Base-Base interactions energy: -252.214 where: short stacking energy: -113.153 Base-Backbone interact. energy: -0.541 local terms energy: -90.196618 where: bonds (distance) C4'-P energy: -13.757 bonds (distance) P-C4' energy: -16.227 flat angles C4'-P-C4' energy: -18.748 flat angles P-C4'-P energy: -15.512 tors. eta vs tors. theta energy: -25.953 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -331.575289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.575289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.118150 (E_RNA) where: Base-Base interactions energy: -238.836 where: short stacking energy: -98.297 Base-Backbone interact. energy: -0.736 local terms energy: -92.546411 where: bonds (distance) C4'-P energy: -10.247 bonds (distance) P-C4' energy: -20.618 flat angles C4'-P-C4' energy: -24.166 flat angles P-C4'-P energy: -17.178 tors. eta vs tors. theta energy: -20.337 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -286.358102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.358102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.811798 (E_RNA) where: Base-Base interactions energy: -196.485 where: short stacking energy: -83.749 Base-Backbone interact. energy: -1.114 local terms energy: -94.212991 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -17.539 flat angles P-C4'-P energy: -10.584 tors. eta vs tors. theta energy: -17.514 Dist. restrs. and SS energy: 5.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -310.663948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.663948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.686179 (E_RNA) where: Base-Base interactions energy: -231.419 where: short stacking energy: -91.783 Base-Backbone interact. energy: 8.565 local terms energy: -87.832069 where: bonds (distance) C4'-P energy: -14.122 bonds (distance) P-C4' energy: -21.739 flat angles C4'-P-C4' energy: -19.136 flat angles P-C4'-P energy: -16.410 tors. eta vs tors. theta energy: -16.425 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -403.754615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.754615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.841109 (E_RNA) where: Base-Base interactions energy: -284.825 where: short stacking energy: -119.122 Base-Backbone interact. energy: -1.889 local terms energy: -117.127224 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -25.678 flat angles P-C4'-P energy: -16.343 tors. eta vs tors. theta energy: -26.262 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -369.431038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.431038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.505091 (E_RNA) where: Base-Base interactions energy: -243.085 where: short stacking energy: -103.489 Base-Backbone interact. energy: -0.879 local terms energy: -125.540231 where: bonds (distance) C4'-P energy: -28.517 bonds (distance) P-C4' energy: -33.047 flat angles C4'-P-C4' energy: -22.269 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -21.537 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -374.012274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.012274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.070516 (E_RNA) where: Base-Base interactions energy: -251.958 where: short stacking energy: -110.744 Base-Backbone interact. energy: -0.982 local terms energy: -121.130693 where: bonds (distance) C4'-P energy: -23.894 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -25.822 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -28.301 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -372.169088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.169088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.634791 (E_RNA) where: Base-Base interactions energy: -253.759 where: short stacking energy: -114.862 Base-Backbone interact. energy: -0.404 local terms energy: -118.471558 where: bonds (distance) C4'-P energy: -25.533 bonds (distance) P-C4' energy: -19.893 flat angles C4'-P-C4' energy: -27.181 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -28.313 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -315.843594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.843594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.302054 (E_RNA) where: Base-Base interactions energy: -225.775 where: short stacking energy: -85.126 Base-Backbone interact. energy: -0.536 local terms energy: -89.990962 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -13.502 flat angles P-C4'-P energy: -15.386 tors. eta vs tors. theta energy: -16.905 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -348.689908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.689908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.878025 (E_RNA) where: Base-Base interactions energy: -241.366 where: short stacking energy: -104.649 Base-Backbone interact. energy: -0.252 local terms energy: -107.260290 where: bonds (distance) C4'-P energy: -19.642 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -9.612 tors. eta vs tors. theta energy: -21.973 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -354.782217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.782217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.831921 (E_RNA) where: Base-Base interactions energy: -252.024 where: short stacking energy: -96.067 Base-Backbone interact. energy: -1.202 local terms energy: -101.605616 where: bonds (distance) C4'-P energy: -18.964 bonds (distance) P-C4' energy: -19.254 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -13.523 tors. eta vs tors. theta energy: -21.783 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -350.228491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.228491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.411995 (E_RNA) where: Base-Base interactions energy: -246.050 where: short stacking energy: -102.849 Base-Backbone interact. energy: 0.587 local terms energy: -104.948764 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -18.033 flat angles C4'-P-C4' energy: -26.268 flat angles P-C4'-P energy: -14.830 tors. eta vs tors. theta energy: -22.832 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -292.720786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.720786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.392868 (E_RNA) where: Base-Base interactions energy: -204.425 where: short stacking energy: -84.941 Base-Backbone interact. energy: -0.524 local terms energy: -94.443263 where: bonds (distance) C4'-P energy: -16.076 bonds (distance) P-C4' energy: -20.047 flat angles C4'-P-C4' energy: -22.889 flat angles P-C4'-P energy: -13.642 tors. eta vs tors. theta energy: -21.789 Dist. restrs. and SS energy: 6.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -299.754396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.754396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.772700 (E_RNA) where: Base-Base interactions energy: -222.108 where: short stacking energy: -86.403 Base-Backbone interact. energy: -0.657 local terms energy: -77.008095 where: bonds (distance) C4'-P energy: -14.694 bonds (distance) P-C4' energy: -10.880 flat angles C4'-P-C4' energy: -21.065 flat angles P-C4'-P energy: -14.743 tors. eta vs tors. theta energy: -15.627 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -413.448815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.448815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.460596 (E_RNA) where: Base-Base interactions energy: -283.976 where: short stacking energy: -107.076 Base-Backbone interact. energy: -1.754 local terms energy: -127.730456 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -29.420 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -27.853 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -378.479764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.479764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.582065 (E_RNA) where: Base-Base interactions energy: -253.974 where: short stacking energy: -108.786 Base-Backbone interact. energy: -0.415 local terms energy: -124.193223 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -29.966 flat angles C4'-P-C4' energy: -27.264 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: -23.588 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -386.741819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.741819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.825325 (E_RNA) where: Base-Base interactions energy: -272.988 where: short stacking energy: -124.125 Base-Backbone interact. energy: 1.701 local terms energy: -115.537907 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -17.670 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -27.103 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -353.621832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.621832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.675331 (E_RNA) where: Base-Base interactions energy: -246.522 where: short stacking energy: -104.287 Base-Backbone interact. energy: 1.901 local terms energy: -109.053704 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -23.389 flat angles P-C4'-P energy: -10.447 tors. eta vs tors. theta energy: -26.295 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -349.899715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.899715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.951022 (E_RNA) where: Base-Base interactions energy: -236.676 where: short stacking energy: -98.702 Base-Backbone interact. energy: -0.221 local terms energy: -113.054092 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -25.890 flat angles C4'-P-C4' energy: -26.994 flat angles P-C4'-P energy: -14.509 tors. eta vs tors. theta energy: -22.665 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -317.684043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.684043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.788585 (E_RNA) where: Base-Base interactions energy: -216.463 where: short stacking energy: -73.844 Base-Backbone interact. energy: -0.235 local terms energy: -101.091189 where: bonds (distance) C4'-P energy: -25.520 bonds (distance) P-C4' energy: -30.079 flat angles C4'-P-C4' energy: -23.818 flat angles P-C4'-P energy: -8.036 tors. eta vs tors. theta energy: -13.638 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -343.008739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.008739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.055793 (E_RNA) where: Base-Base interactions energy: -244.718 where: short stacking energy: -91.185 Base-Backbone interact. energy: 1.869 local terms energy: -100.206599 where: bonds (distance) C4'-P energy: -19.503 bonds (distance) P-C4' energy: -22.185 flat angles C4'-P-C4' energy: -20.429 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -18.741 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -332.733759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.733759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.286466 (E_RNA) where: Base-Base interactions energy: -217.580 where: short stacking energy: -87.122 Base-Backbone interact. energy: -0.875 local terms energy: -114.830816 where: bonds (distance) C4'-P energy: -24.179 bonds (distance) P-C4' energy: -21.677 flat angles C4'-P-C4' energy: -26.546 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -22.014 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -305.647220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.647220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.946450 (E_RNA) where: Base-Base interactions energy: -211.313 where: short stacking energy: -88.885 Base-Backbone interact. energy: -0.808 local terms energy: -93.825625 where: bonds (distance) C4'-P energy: -17.475 bonds (distance) P-C4' energy: -21.371 flat angles C4'-P-C4' energy: -22.739 flat angles P-C4'-P energy: -12.389 tors. eta vs tors. theta energy: -19.852 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -268.280651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.280651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.643333 (E_RNA) where: Base-Base interactions energy: -186.769 where: short stacking energy: -83.141 Base-Backbone interact. energy: -0.327 local terms energy: -87.547504 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -17.934 flat angles C4'-P-C4' energy: -18.184 flat angles P-C4'-P energy: -12.534 tors. eta vs tors. theta energy: -13.497 Dist. restrs. and SS energy: 6.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -403.918623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.918623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.080407 (E_RNA) where: Base-Base interactions energy: -284.197 where: short stacking energy: -104.400 Base-Backbone interact. energy: -2.053 local terms energy: -117.830242 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -27.936 flat angles C4'-P-C4' energy: -21.706 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: -23.814 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -375.810870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.810870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.903005 (E_RNA) where: Base-Base interactions energy: -256.129 where: short stacking energy: -112.903 Base-Backbone interact. energy: -0.447 local terms energy: -119.327067 where: bonds (distance) C4'-P energy: -26.633 bonds (distance) P-C4' energy: -31.626 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -6.482 tors. eta vs tors. theta energy: -24.896 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -357.631144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.631144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.839641 (E_RNA) where: Base-Base interactions energy: -240.835 where: short stacking energy: -101.364 Base-Backbone interact. energy: 1.354 local terms energy: -118.358996 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -24.770 flat angles P-C4'-P energy: -18.808 tors. eta vs tors. theta energy: -22.949 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -355.987815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.987815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.144450 (E_RNA) where: Base-Base interactions energy: -247.634 where: short stacking energy: -105.615 Base-Backbone interact. energy: -0.969 local terms energy: -107.542044 where: bonds (distance) C4'-P energy: -20.063 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -25.566 flat angles P-C4'-P energy: -12.917 tors. eta vs tors. theta energy: -23.048 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -351.271640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.271640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.910699 (E_RNA) where: Base-Base interactions energy: -236.350 where: short stacking energy: -101.845 Base-Backbone interact. energy: -0.424 local terms energy: -115.136723 where: bonds (distance) C4'-P energy: -19.868 bonds (distance) P-C4' energy: -22.193 flat angles C4'-P-C4' energy: -26.504 flat angles P-C4'-P energy: -19.567 tors. eta vs tors. theta energy: -27.004 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -337.784342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.784342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.810338 (E_RNA) where: Base-Base interactions energy: -240.962 where: short stacking energy: -94.830 Base-Backbone interact. energy: -0.911 local terms energy: -95.937211 where: bonds (distance) C4'-P energy: -22.556 bonds (distance) P-C4' energy: -23.234 flat angles C4'-P-C4' energy: -15.054 flat angles P-C4'-P energy: -14.901 tors. eta vs tors. theta energy: -20.193 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -317.475127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.475127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.612055 (E_RNA) where: Base-Base interactions energy: -226.013 where: short stacking energy: -90.267 Base-Backbone interact. energy: 0.722 local terms energy: -92.321005 where: bonds (distance) C4'-P energy: -21.828 bonds (distance) P-C4' energy: -22.372 flat angles C4'-P-C4' energy: -19.203 flat angles P-C4'-P energy: -17.557 tors. eta vs tors. theta energy: -11.361 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -349.392323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.392323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.529104 (E_RNA) where: Base-Base interactions energy: -248.016 where: short stacking energy: -93.164 Base-Backbone interact. energy: -0.523 local terms energy: -100.990594 where: bonds (distance) C4'-P energy: -22.890 bonds (distance) P-C4' energy: -17.941 flat angles C4'-P-C4' energy: -22.203 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -18.437 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -310.619922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.619922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.978879 (E_RNA) where: Base-Base interactions energy: -227.734 where: short stacking energy: -90.416 Base-Backbone interact. energy: -1.100 local terms energy: -82.144342 where: bonds (distance) C4'-P energy: -7.871 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -20.512 flat angles P-C4'-P energy: -13.157 tors. eta vs tors. theta energy: -19.567 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -280.094754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.094754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.321676 (E_RNA) where: Base-Base interactions energy: -206.448 where: short stacking energy: -77.247 Base-Backbone interact. energy: -1.540 local terms energy: -78.334122 where: bonds (distance) C4'-P energy: -9.009 bonds (distance) P-C4' energy: -20.081 flat angles C4'-P-C4' energy: -16.044 flat angles P-C4'-P energy: -16.049 tors. eta vs tors. theta energy: -17.152 Dist. restrs. and SS energy: 6.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -406.061010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.061010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.249260 (E_RNA) where: Base-Base interactions energy: -279.837 where: short stacking energy: -109.602 Base-Backbone interact. energy: -2.470 local terms energy: -123.942953 where: bonds (distance) C4'-P energy: -29.784 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -23.562 flat angles P-C4'-P energy: -17.409 tors. eta vs tors. theta energy: -24.037 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -380.363599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.363599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.550931 (E_RNA) where: Base-Base interactions energy: -260.789 where: short stacking energy: -112.733 Base-Backbone interact. energy: -0.589 local terms energy: -119.172702 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -25.529 flat angles P-C4'-P energy: -15.399 tors. eta vs tors. theta energy: -25.832 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -380.772074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.772074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.914097 (E_RNA) where: Base-Base interactions energy: -259.308 where: short stacking energy: -114.881 Base-Backbone interact. energy: -0.540 local terms energy: -121.065357 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -25.279 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -26.414 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -375.678553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.678553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.749167 (E_RNA) where: Base-Base interactions energy: -261.592 where: short stacking energy: -110.939 Base-Backbone interact. energy: 0.709 local terms energy: -114.866028 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -17.663 flat angles C4'-P-C4' energy: -29.000 flat angles P-C4'-P energy: -21.078 tors. eta vs tors. theta energy: -25.135 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -340.588245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.588245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.958152 (E_RNA) where: Base-Base interactions energy: -236.441 where: short stacking energy: -90.034 Base-Backbone interact. energy: -0.312 local terms energy: -104.205570 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -23.754 flat angles P-C4'-P energy: -15.887 tors. eta vs tors. theta energy: -16.318 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -358.171602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.171602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.225085 (E_RNA) where: Base-Base interactions energy: -243.895 where: short stacking energy: -110.262 Base-Backbone interact. energy: 1.626 local terms energy: -115.955648 where: bonds (distance) C4'-P energy: -23.376 bonds (distance) P-C4' energy: -21.474 flat angles C4'-P-C4' energy: -22.636 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -26.721 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -339.521331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.521331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.690674 (E_RNA) where: Base-Base interactions energy: -237.764 where: short stacking energy: -97.527 Base-Backbone interact. energy: 2.741 local terms energy: -104.667750 where: bonds (distance) C4'-P energy: -19.906 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -17.583 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -21.741 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -310.848758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.848758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.520924 (E_RNA) where: Base-Base interactions energy: -221.376 where: short stacking energy: -90.138 Base-Backbone interact. energy: 0.212 local terms energy: -90.357067 where: bonds (distance) C4'-P energy: -18.757 bonds (distance) P-C4' energy: -20.794 flat angles C4'-P-C4' energy: -24.421 flat angles P-C4'-P energy: -15.023 tors. eta vs tors. theta energy: -11.363 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -274.868524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.868524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.915991 (E_RNA) where: Base-Base interactions energy: -191.407 where: short stacking energy: -73.291 Base-Backbone interact. energy: 0.180 local terms energy: -89.689042 where: bonds (distance) C4'-P energy: -22.776 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -16.256 flat angles P-C4'-P energy: -9.102 tors. eta vs tors. theta energy: -17.983 Dist. restrs. and SS energy: 6.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -293.116444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.116444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.754013 (E_RNA) where: Base-Base interactions energy: -203.522 where: short stacking energy: -81.867 Base-Backbone interact. energy: -0.239 local terms energy: -89.993650 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -20.291 flat angles C4'-P-C4' energy: -24.079 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -11.976 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -393.399518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.399518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.442538 (E_RNA) where: Base-Base interactions energy: -275.994 where: short stacking energy: -104.255 Base-Backbone interact. energy: -1.006 local terms energy: -116.442678 where: bonds (distance) C4'-P energy: -23.019 bonds (distance) P-C4' energy: -27.454 flat angles C4'-P-C4' energy: -22.920 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -23.324 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -367.051198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.051198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.052625 (E_RNA) where: Base-Base interactions energy: -247.268 where: short stacking energy: -107.613 Base-Backbone interact. energy: -0.012 local terms energy: -119.772565 where: bonds (distance) C4'-P energy: -25.363 bonds (distance) P-C4' energy: -23.618 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -13.227 tors. eta vs tors. theta energy: -28.719 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -378.688665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.688665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.008277 (E_RNA) where: Base-Base interactions energy: -259.915 where: short stacking energy: -108.536 Base-Backbone interact. energy: -0.414 local terms energy: -118.679050 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -23.619 flat angles C4'-P-C4' energy: -26.941 flat angles P-C4'-P energy: -15.662 tors. eta vs tors. theta energy: -27.658 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -352.468315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.468315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.770813 (E_RNA) where: Base-Base interactions energy: -237.260 where: short stacking energy: -98.603 Base-Backbone interact. energy: -1.057 local terms energy: -114.453761 where: bonds (distance) C4'-P energy: -21.098 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -23.307 flat angles P-C4'-P energy: -15.420 tors. eta vs tors. theta energy: -26.038 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -356.589366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.589366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.654136 (E_RNA) where: Base-Base interactions energy: -244.568 where: short stacking energy: -102.552 Base-Backbone interact. energy: 0.741 local terms energy: -112.826761 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -21.156 flat angles C4'-P-C4' energy: -27.735 flat angles P-C4'-P energy: -16.354 tors. eta vs tors. theta energy: -24.848 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -327.939947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.939947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.286311 (E_RNA) where: Base-Base interactions energy: -234.330 where: short stacking energy: -84.747 Base-Backbone interact. energy: 0.008 local terms energy: -93.964326 where: bonds (distance) C4'-P energy: -17.678 bonds (distance) P-C4' energy: -17.659 flat angles C4'-P-C4' energy: -23.753 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -13.647 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -340.668358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.668358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.698822 (E_RNA) where: Base-Base interactions energy: -231.118 where: short stacking energy: -96.374 Base-Backbone interact. energy: -0.603 local terms energy: -108.978651 where: bonds (distance) C4'-P energy: -14.606 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -26.213 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: -22.315 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -315.429253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.429253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.588773 (E_RNA) where: Base-Base interactions energy: -216.515 where: short stacking energy: -81.838 Base-Backbone interact. energy: -0.110 local terms energy: -98.963353 where: bonds (distance) C4'-P energy: -15.990 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -23.711 flat angles P-C4'-P energy: -13.433 tors. eta vs tors. theta energy: -17.107 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -280.664992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.664992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.646869 (E_RNA) where: Base-Base interactions energy: -195.704 where: short stacking energy: -86.243 Base-Backbone interact. energy: -0.503 local terms energy: -94.440028 where: bonds (distance) C4'-P energy: -20.515 bonds (distance) P-C4' energy: -20.397 flat angles C4'-P-C4' energy: -16.842 flat angles P-C4'-P energy: -16.788 tors. eta vs tors. theta energy: -19.898 Dist. restrs. and SS energy: 9.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -276.237989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.237989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.456763 (E_RNA) where: Base-Base interactions energy: -195.306 where: short stacking energy: -70.767 Base-Backbone interact. energy: 0.567 local terms energy: -81.717486 where: bonds (distance) C4'-P energy: -25.549 bonds (distance) P-C4' energy: -17.640 flat angles C4'-P-C4' energy: -14.774 flat angles P-C4'-P energy: -9.806 tors. eta vs tors. theta energy: -13.949 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -389.914955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.914955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.208331 (E_RNA) where: Base-Base interactions energy: -258.787 where: short stacking energy: -120.553 Base-Backbone interact. energy: -0.520 local terms energy: -130.901333 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -29.853 flat angles C4'-P-C4' energy: -26.242 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -30.471 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -390.829622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.829622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.884658 (E_RNA) where: Base-Base interactions energy: -273.559 where: short stacking energy: -105.846 Base-Backbone interact. energy: -2.476 local terms energy: -114.849605 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -25.725 flat angles C4'-P-C4' energy: -26.967 flat angles P-C4'-P energy: -15.975 tors. eta vs tors. theta energy: -21.259 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -374.043294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.043294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.150299 (E_RNA) where: Base-Base interactions energy: -253.954 where: short stacking energy: -109.130 Base-Backbone interact. energy: 0.264 local terms energy: -120.460245 where: bonds (distance) C4'-P energy: -23.297 bonds (distance) P-C4' energy: -29.524 flat angles C4'-P-C4' energy: -24.434 flat angles P-C4'-P energy: -14.297 tors. eta vs tors. theta energy: -28.909 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -374.546468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.546468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.615756 (E_RNA) where: Base-Base interactions energy: -267.176 where: short stacking energy: -118.376 Base-Backbone interact. energy: 0.057 local terms energy: -107.496687 where: bonds (distance) C4'-P energy: -15.964 bonds (distance) P-C4' energy: -28.557 flat angles C4'-P-C4' energy: -19.153 flat angles P-C4'-P energy: -13.801 tors. eta vs tors. theta energy: -30.022 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -354.578201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.578201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.758416 (E_RNA) where: Base-Base interactions energy: -235.080 where: short stacking energy: -106.335 Base-Backbone interact. energy: 0.459 local terms energy: -120.138065 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -24.647 flat angles C4'-P-C4' energy: -26.174 flat angles P-C4'-P energy: -15.452 tors. eta vs tors. theta energy: -28.474 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -344.574946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.574946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.932679 (E_RNA) where: Base-Base interactions energy: -238.562 where: short stacking energy: -97.492 Base-Backbone interact. energy: -0.877 local terms energy: -105.493092 where: bonds (distance) C4'-P energy: -17.782 bonds (distance) P-C4' energy: -24.351 flat angles C4'-P-C4' energy: -25.982 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -18.713 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -341.158953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.158953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.364762 (E_RNA) where: Base-Base interactions energy: -236.969 where: short stacking energy: -102.523 Base-Backbone interact. energy: 0.603 local terms energy: -104.998446 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -23.502 flat angles C4'-P-C4' energy: -18.673 flat angles P-C4'-P energy: -18.371 tors. eta vs tors. theta energy: -21.455 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -325.035520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.035520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.116811 (E_RNA) where: Base-Base interactions energy: -228.976 where: short stacking energy: -80.931 Base-Backbone interact. energy: -0.077 local terms energy: -96.063445 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -14.579 flat angles C4'-P-C4' energy: -25.520 flat angles P-C4'-P energy: -13.638 tors. eta vs tors. theta energy: -17.422 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -323.055727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.055727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.249082 (E_RNA) where: Base-Base interactions energy: -226.779 where: short stacking energy: -94.496 Base-Backbone interact. energy: -0.521 local terms energy: -95.949282 where: bonds (distance) C4'-P energy: -19.601 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -16.674 flat angles P-C4'-P energy: -14.014 tors. eta vs tors. theta energy: -20.021 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -306.911158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.911158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.042800 (E_RNA) where: Base-Base interactions energy: -214.820 where: short stacking energy: -89.946 Base-Backbone interact. energy: -1.393 local terms energy: -101.829552 where: bonds (distance) C4'-P energy: -22.754 bonds (distance) P-C4' energy: -19.620 flat angles C4'-P-C4' energy: -19.325 flat angles P-C4'-P energy: -16.958 tors. eta vs tors. theta energy: -23.172 Dist. restrs. and SS energy: 11.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -388.189901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.189901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.209744 (E_RNA) where: Base-Base interactions energy: -270.235 where: short stacking energy: -121.477 Base-Backbone interact. energy: -1.420 local terms energy: -116.554844 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -22.152 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -27.988 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -394.061146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.061146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.084614 (E_RNA) where: Base-Base interactions energy: -281.999 where: short stacking energy: -107.252 Base-Backbone interact. energy: -1.327 local terms energy: -110.758293 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -23.171 flat angles C4'-P-C4' energy: -21.655 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -24.578 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -365.483103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.483103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.583288 (E_RNA) where: Base-Base interactions energy: -257.727 where: short stacking energy: -110.135 Base-Backbone interact. energy: 1.308 local terms energy: -109.164287 where: bonds (distance) C4'-P energy: -20.188 bonds (distance) P-C4' energy: -21.061 flat angles C4'-P-C4' energy: -26.535 flat angles P-C4'-P energy: -14.997 tors. eta vs tors. theta energy: -26.383 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -343.421034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.421034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.548359 (E_RNA) where: Base-Base interactions energy: -234.975 where: short stacking energy: -92.959 Base-Backbone interact. energy: -1.125 local terms energy: -107.448907 where: bonds (distance) C4'-P energy: -20.022 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -24.339 flat angles P-C4'-P energy: -16.628 tors. eta vs tors. theta energy: -22.355 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -342.973945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.973945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.124124 (E_RNA) where: Base-Base interactions energy: -235.964 where: short stacking energy: -101.519 Base-Backbone interact. energy: -0.678 local terms energy: -106.482637 where: bonds (distance) C4'-P energy: -21.222 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -26.361 flat angles P-C4'-P energy: -12.683 tors. eta vs tors. theta energy: -20.747 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -339.829280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.829280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.041942 (E_RNA) where: Base-Base interactions energy: -240.096 where: short stacking energy: -94.563 Base-Backbone interact. energy: -1.435 local terms energy: -98.510893 where: bonds (distance) C4'-P energy: -19.596 bonds (distance) P-C4' energy: -22.328 flat angles C4'-P-C4' energy: -21.566 flat angles P-C4'-P energy: -16.525 tors. eta vs tors. theta energy: -18.497 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -342.418774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.418774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.573961 (E_RNA) where: Base-Base interactions energy: -233.909 where: short stacking energy: -93.953 Base-Backbone interact. energy: -0.165 local terms energy: -108.500227 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -31.405 flat angles C4'-P-C4' energy: -22.549 flat angles P-C4'-P energy: -13.303 tors. eta vs tors. theta energy: -16.982 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -335.373542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.373542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.428180 (E_RNA) where: Base-Base interactions energy: -234.991 where: short stacking energy: -97.150 Base-Backbone interact. energy: 0.286 local terms energy: -100.722861 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -20.227 flat angles P-C4'-P energy: -12.599 tors. eta vs tors. theta energy: -21.910 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -330.352471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.352471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.695543 (E_RNA) where: Base-Base interactions energy: -221.265 where: short stacking energy: -85.673 Base-Backbone interact. energy: -0.487 local terms energy: -108.942672 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -25.813 flat angles P-C4'-P energy: -16.381 tors. eta vs tors. theta energy: -18.753 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -282.112493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.112493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.329410 (E_RNA) where: Base-Base interactions energy: -186.256 where: short stacking energy: -75.451 Base-Backbone interact. energy: -1.423 local terms energy: -102.650828 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -21.121 flat angles C4'-P-C4' energy: -20.347 flat angles P-C4'-P energy: -16.386 tors. eta vs tors. theta energy: -19.891 Dist. restrs. and SS energy: 8.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -390.947745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.947745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.011664 (E_RNA) where: Base-Base interactions energy: -275.026 where: short stacking energy: -107.138 Base-Backbone interact. energy: -1.495 local terms energy: -114.491265 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -25.193 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -11.430 tors. eta vs tors. theta energy: -22.405 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -383.714897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.714897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.990546 (E_RNA) where: Base-Base interactions energy: -264.644 where: short stacking energy: -125.403 Base-Backbone interact. energy: -0.709 local terms energy: -118.637259 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -19.503 flat angles C4'-P-C4' energy: -23.363 flat angles P-C4'-P energy: -17.808 tors. eta vs tors. theta energy: -33.612 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -371.603578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.603578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.933550 (E_RNA) where: Base-Base interactions energy: -255.015 where: short stacking energy: -114.227 Base-Backbone interact. energy: 0.161 local terms energy: -117.079893 where: bonds (distance) C4'-P energy: -17.928 bonds (distance) P-C4' energy: -26.132 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -15.476 tors. eta vs tors. theta energy: -28.910 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -375.735501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.735501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.945562 (E_RNA) where: Base-Base interactions energy: -258.081 where: short stacking energy: -104.531 Base-Backbone interact. energy: -0.876 local terms energy: -116.988354 where: bonds (distance) C4'-P energy: -24.568 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -25.348 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -22.722 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -337.572254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.572254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.772809 (E_RNA) where: Base-Base interactions energy: -233.920 where: short stacking energy: -97.749 Base-Backbone interact. energy: -0.256 local terms energy: -103.596782 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -19.243 flat angles C4'-P-C4' energy: -23.914 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -15.837 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -337.981977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.981977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.984189 (E_RNA) where: Base-Base interactions energy: -234.487 where: short stacking energy: -90.434 Base-Backbone interact. energy: -1.417 local terms energy: -102.080103 where: bonds (distance) C4'-P energy: -22.903 bonds (distance) P-C4' energy: -22.878 flat angles C4'-P-C4' energy: -26.338 flat angles P-C4'-P energy: -10.685 tors. eta vs tors. theta energy: -19.276 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -336.696237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.696237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.001173 (E_RNA) where: Base-Base interactions energy: -237.366 where: short stacking energy: -103.358 Base-Backbone interact. energy: -0.800 local terms energy: -98.835058 where: bonds (distance) C4'-P energy: -19.655 bonds (distance) P-C4' energy: -29.273 flat angles C4'-P-C4' energy: -22.071 flat angles P-C4'-P energy: -13.556 tors. eta vs tors. theta energy: -14.280 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -323.404136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.404136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.606303 (E_RNA) where: Base-Base interactions energy: -238.850 where: short stacking energy: -103.505 Base-Backbone interact. energy: -0.845 local terms energy: -83.911172 where: bonds (distance) C4'-P energy: -16.664 bonds (distance) P-C4' energy: -13.438 flat angles C4'-P-C4' energy: -19.217 flat angles P-C4'-P energy: -12.898 tors. eta vs tors. theta energy: -21.694 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -331.231018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.231018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.405011 (E_RNA) where: Base-Base interactions energy: -230.245 where: short stacking energy: -96.389 Base-Backbone interact. energy: -0.231 local terms energy: -100.928708 where: bonds (distance) C4'-P energy: -16.796 bonds (distance) P-C4' energy: -19.265 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -15.862 tors. eta vs tors. theta energy: -19.336 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -286.571914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.571914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.838091 (E_RNA) where: Base-Base interactions energy: -200.316 where: short stacking energy: -84.014 Base-Backbone interact. energy: 4.000 local terms energy: -97.521949 where: bonds (distance) C4'-P energy: -28.762 bonds (distance) P-C4' energy: -21.590 flat angles C4'-P-C4' energy: -14.786 flat angles P-C4'-P energy: -11.753 tors. eta vs tors. theta energy: -20.631 Dist. restrs. and SS energy: 7.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -396.738071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.738071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.821165 (E_RNA) where: Base-Base interactions energy: -267.364 where: short stacking energy: -104.130 Base-Backbone interact. energy: -1.689 local terms energy: -127.767834 where: bonds (distance) C4'-P energy: -25.297 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -26.657 flat angles P-C4'-P energy: -24.476 tors. eta vs tors. theta energy: -25.326 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -386.944054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.944054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.100335 (E_RNA) where: Base-Base interactions energy: -257.506 where: short stacking energy: -106.484 Base-Backbone interact. energy: -1.423 local terms energy: -128.171259 where: bonds (distance) C4'-P energy: -30.499 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -23.297 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -367.627502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.627502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.046141 (E_RNA) where: Base-Base interactions energy: -249.665 where: short stacking energy: -113.832 Base-Backbone interact. energy: -0.200 local terms energy: -118.181282 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -27.918 flat angles C4'-P-C4' energy: -27.430 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -24.524 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -354.776834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.776834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.817525 (E_RNA) where: Base-Base interactions energy: -256.326 where: short stacking energy: -99.142 Base-Backbone interact. energy: -1.130 local terms energy: -97.361469 where: bonds (distance) C4'-P energy: -20.051 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -21.750 flat angles P-C4'-P energy: -18.359 tors. eta vs tors. theta energy: -22.275 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -335.798602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.798602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.873734 (E_RNA) where: Base-Base interactions energy: -223.809 where: short stacking energy: -87.665 Base-Backbone interact. energy: -0.094 local terms energy: -111.971445 where: bonds (distance) C4'-P energy: -21.125 bonds (distance) P-C4' energy: -30.618 flat angles C4'-P-C4' energy: -26.103 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -15.265 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -348.116762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.116762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.339214 (E_RNA) where: Base-Base interactions energy: -250.913 where: short stacking energy: -97.664 Base-Backbone interact. energy: 1.571 local terms energy: -98.997930 where: bonds (distance) C4'-P energy: -27.752 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -19.846 flat angles P-C4'-P energy: -9.696 tors. eta vs tors. theta energy: -17.660 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -319.423122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.423122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.556096 (E_RNA) where: Base-Base interactions energy: -227.787 where: short stacking energy: -88.323 Base-Backbone interact. energy: -1.738 local terms energy: -90.031657 where: bonds (distance) C4'-P energy: -20.631 bonds (distance) P-C4' energy: -16.856 flat angles C4'-P-C4' energy: -22.851 flat angles P-C4'-P energy: -14.216 tors. eta vs tors. theta energy: -15.477 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -320.405880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.405880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.528158 (E_RNA) where: Base-Base interactions energy: -222.660 where: short stacking energy: -85.948 Base-Backbone interact. energy: -0.699 local terms energy: -97.169286 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -22.414 flat angles C4'-P-C4' energy: -23.611 flat angles P-C4'-P energy: -11.173 tors. eta vs tors. theta energy: -16.949 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -318.029948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.029948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.106985 (E_RNA) where: Base-Base interactions energy: -212.825 where: short stacking energy: -80.600 Base-Backbone interact. energy: -0.637 local terms energy: -104.644877 where: bonds (distance) C4'-P energy: -20.295 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -19.907 flat angles P-C4'-P energy: -17.262 tors. eta vs tors. theta energy: -20.826 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -293.681352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.681352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.352216 (E_RNA) where: Base-Base interactions energy: -215.286 where: short stacking energy: -89.013 Base-Backbone interact. energy: -0.850 local terms energy: -83.217124 where: bonds (distance) C4'-P energy: -8.316 bonds (distance) P-C4' energy: -22.150 flat angles C4'-P-C4' energy: -17.361 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: -18.202 Dist. restrs. and SS energy: 5.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -398.053159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.053159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.055395 (E_RNA) where: Base-Base interactions energy: -281.275 where: short stacking energy: -119.758 Base-Backbone interact. energy: 3.386 local terms energy: -120.166399 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -25.037 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -29.868 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -401.718365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.718365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.821566 (E_RNA) where: Base-Base interactions energy: -269.792 where: short stacking energy: -105.618 Base-Backbone interact. energy: -2.373 local terms energy: -129.656515 where: bonds (distance) C4'-P energy: -27.656 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -23.262 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -380.665799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.665799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.916082 (E_RNA) where: Base-Base interactions energy: -263.693 where: short stacking energy: -111.853 Base-Backbone interact. energy: 0.199 local terms energy: -117.421923 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -22.864 flat angles C4'-P-C4' energy: -24.391 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -27.205 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -365.832672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.832672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.870643 (E_RNA) where: Base-Base interactions energy: -250.401 where: short stacking energy: -107.316 Base-Backbone interact. energy: 0.811 local terms energy: -116.280476 where: bonds (distance) C4'-P energy: -27.371 bonds (distance) P-C4' energy: -20.815 flat angles C4'-P-C4' energy: -23.999 flat angles P-C4'-P energy: -14.992 tors. eta vs tors. theta energy: -29.103 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -339.548731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.548731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.627056 (E_RNA) where: Base-Base interactions energy: -246.400 where: short stacking energy: -94.609 Base-Backbone interact. energy: 3.165 local terms energy: -96.392262 where: bonds (distance) C4'-P energy: -19.324 bonds (distance) P-C4' energy: -17.928 flat angles C4'-P-C4' energy: -23.473 flat angles P-C4'-P energy: -16.655 tors. eta vs tors. theta energy: -19.011 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -344.416923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.416923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.580192 (E_RNA) where: Base-Base interactions energy: -231.391 where: short stacking energy: -96.296 Base-Backbone interact. energy: 0.275 local terms energy: -113.464338 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -19.829 flat angles P-C4'-P energy: -16.049 tors. eta vs tors. theta energy: -24.448 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -335.302327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.302327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.879374 (E_RNA) where: Base-Base interactions energy: -219.433 where: short stacking energy: -86.623 Base-Backbone interact. energy: -0.339 local terms energy: -116.107598 where: bonds (distance) C4'-P energy: -20.258 bonds (distance) P-C4' energy: -28.820 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -13.217 tors. eta vs tors. theta energy: -23.541 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -299.360294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.360294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.688634 (E_RNA) where: Base-Base interactions energy: -202.985 where: short stacking energy: -77.744 Base-Backbone interact. energy: -1.217 local terms energy: -95.486695 where: bonds (distance) C4'-P energy: -18.277 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -24.568 flat angles P-C4'-P energy: -10.599 tors. eta vs tors. theta energy: -14.165 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -307.291871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.291871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.370529 (E_RNA) where: Base-Base interactions energy: -215.052 where: short stacking energy: -76.075 Base-Backbone interact. energy: 0.043 local terms energy: -92.361669 where: bonds (distance) C4'-P energy: -13.105 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -23.190 flat angles P-C4'-P energy: -14.538 tors. eta vs tors. theta energy: -14.277 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -303.499700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.499700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.885682 (E_RNA) where: Base-Base interactions energy: -226.736 where: short stacking energy: -89.226 Base-Backbone interact. energy: 0.548 local terms energy: -84.697421 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -14.826 flat angles P-C4'-P energy: -7.769 tors. eta vs tors. theta energy: -15.220 Dist. restrs. and SS energy: 7.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -397.343644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.343644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.347907 (E_RNA) where: Base-Base interactions energy: -271.764 where: short stacking energy: -115.390 Base-Backbone interact. energy: -0.923 local terms energy: -124.660946 where: bonds (distance) C4'-P energy: -22.543 bonds (distance) P-C4' energy: -31.093 flat angles C4'-P-C4' energy: -25.634 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: -28.536 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -392.788086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.788086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.913098 (E_RNA) where: Base-Base interactions energy: -277.825 where: short stacking energy: -112.854 Base-Backbone interact. energy: -2.044 local terms energy: -113.044322 where: bonds (distance) C4'-P energy: -22.771 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -23.430 flat angles P-C4'-P energy: -16.553 tors. eta vs tors. theta energy: -24.145 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -373.185853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.185853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.546093 (E_RNA) where: Base-Base interactions energy: -262.683 where: short stacking energy: -108.305 Base-Backbone interact. energy: -0.567 local terms energy: -110.295636 where: bonds (distance) C4'-P energy: -14.702 bonds (distance) P-C4' energy: -30.303 flat angles C4'-P-C4' energy: -24.661 flat angles P-C4'-P energy: -16.545 tors. eta vs tors. theta energy: -24.086 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -366.404056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.404056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.444998 (E_RNA) where: Base-Base interactions energy: -252.147 where: short stacking energy: -113.326 Base-Backbone interact. energy: 0.278 local terms energy: -114.575753 where: bonds (distance) C4'-P energy: -20.043 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -26.355 flat angles P-C4'-P energy: -16.249 tors. eta vs tors. theta energy: -27.432 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -344.920143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.920143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.107531 (E_RNA) where: Base-Base interactions energy: -242.109 where: short stacking energy: -93.959 Base-Backbone interact. energy: -1.266 local terms energy: -101.732213 where: bonds (distance) C4'-P energy: -23.687 bonds (distance) P-C4' energy: -21.752 flat angles C4'-P-C4' energy: -22.244 flat angles P-C4'-P energy: -13.032 tors. eta vs tors. theta energy: -21.017 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -337.441043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.441043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.548522 (E_RNA) where: Base-Base interactions energy: -223.687 where: short stacking energy: -92.588 Base-Backbone interact. energy: -1.244 local terms energy: -112.617393 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -12.475 tors. eta vs tors. theta energy: -20.093 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -343.238695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.238695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.349356 (E_RNA) where: Base-Base interactions energy: -241.254 where: short stacking energy: -105.534 Base-Backbone interact. energy: -0.749 local terms energy: -101.345878 where: bonds (distance) C4'-P energy: -20.870 bonds (distance) P-C4' energy: -13.677 flat angles C4'-P-C4' energy: -27.197 flat angles P-C4'-P energy: -14.367 tors. eta vs tors. theta energy: -25.236 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -318.038240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.038240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.059695 (E_RNA) where: Base-Base interactions energy: -215.287 where: short stacking energy: -76.165 Base-Backbone interact. energy: -0.300 local terms energy: -102.473347 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -20.375 flat angles P-C4'-P energy: -14.201 tors. eta vs tors. theta energy: -16.851 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -312.837371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.837371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.884695 (E_RNA) where: Base-Base interactions energy: -225.928 where: short stacking energy: -91.447 Base-Backbone interact. energy: -0.740 local terms energy: -86.217371 where: bonds (distance) C4'-P energy: -16.644 bonds (distance) P-C4' energy: -19.385 flat angles C4'-P-C4' energy: -20.906 flat angles P-C4'-P energy: -13.375 tors. eta vs tors. theta energy: -15.907 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -297.256656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.256656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.147733 (E_RNA) where: Base-Base interactions energy: -210.723 where: short stacking energy: -79.150 Base-Backbone interact. energy: 0.193 local terms energy: -95.617571 where: bonds (distance) C4'-P energy: -20.026 bonds (distance) P-C4' energy: -21.502 flat angles C4'-P-C4' energy: -21.858 flat angles P-C4'-P energy: -13.614 tors. eta vs tors. theta energy: -18.618 Dist. restrs. and SS energy: 8.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -399.210729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.210729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.248151 (E_RNA) where: Base-Base interactions energy: -272.635 where: short stacking energy: -113.064 Base-Backbone interact. energy: -0.833 local terms energy: -125.780418 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -23.425 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -30.392 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -398.157274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.157274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.301284 (E_RNA) where: Base-Base interactions energy: -275.482 where: short stacking energy: -108.206 Base-Backbone interact. energy: 0.457 local terms energy: -123.276319 where: bonds (distance) C4'-P energy: -25.330 bonds (distance) P-C4' energy: -23.658 flat angles C4'-P-C4' energy: -27.216 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -25.049 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -382.145122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.145122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.226665 (E_RNA) where: Base-Base interactions energy: -264.804 where: short stacking energy: -108.836 Base-Backbone interact. energy: -0.772 local terms energy: -116.651180 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -22.999 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -22.289 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -351.253183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.253183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.314008 (E_RNA) where: Base-Base interactions energy: -238.898 where: short stacking energy: -96.249 Base-Backbone interact. energy: 0.019 local terms energy: -112.434917 where: bonds (distance) C4'-P energy: -20.841 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -26.853 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -16.617 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -340.970773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.970773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.984361 (E_RNA) where: Base-Base interactions energy: -241.417 where: short stacking energy: -88.959 Base-Backbone interact. energy: -0.262 local terms energy: -99.305283 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -21.513 flat angles C4'-P-C4' energy: -21.327 flat angles P-C4'-P energy: -16.514 tors. eta vs tors. theta energy: -15.994 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -342.563022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.563022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.564430 (E_RNA) where: Base-Base interactions energy: -236.682 where: short stacking energy: -85.872 Base-Backbone interact. energy: -2.345 local terms energy: -103.537586 where: bonds (distance) C4'-P energy: -20.849 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -26.733 flat angles P-C4'-P energy: -16.353 tors. eta vs tors. theta energy: -13.500 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -321.128111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.128111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.414704 (E_RNA) where: Base-Base interactions energy: -218.532 where: short stacking energy: -86.716 Base-Backbone interact. energy: 0.464 local terms energy: -103.346853 where: bonds (distance) C4'-P energy: -18.026 bonds (distance) P-C4' energy: -23.667 flat angles C4'-P-C4' energy: -24.566 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -19.474 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -328.475827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.475827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.666797 (E_RNA) where: Base-Base interactions energy: -229.846 where: short stacking energy: -94.873 Base-Backbone interact. energy: 0.802 local terms energy: -99.623307 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -19.370 flat angles C4'-P-C4' energy: -22.770 flat angles P-C4'-P energy: -13.950 tors. eta vs tors. theta energy: -21.852 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -321.314130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.314130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.675235 (E_RNA) where: Base-Base interactions energy: -220.841 where: short stacking energy: -96.448 Base-Backbone interact. energy: -1.524 local terms energy: -108.989416 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -17.169 flat angles C4'-P-C4' energy: -27.121 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -22.753 Dist. restrs. and SS energy: 9.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.679 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -291.526622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.526622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.683090 (E_RNA) where: Base-Base interactions energy: -203.643 where: short stacking energy: -75.975 Base-Backbone interact. energy: 2.280 local terms energy: -90.319442 where: bonds (distance) C4'-P energy: -19.260 bonds (distance) P-C4' energy: -18.972 flat angles C4'-P-C4' energy: -20.775 flat angles P-C4'-P energy: -13.779 tors. eta vs tors. theta energy: -17.533 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -394.824399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.824399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.842269 (E_RNA) where: Base-Base interactions energy: -275.962 where: short stacking energy: -114.422 Base-Backbone interact. energy: -1.268 local terms energy: -117.612607 where: bonds (distance) C4'-P energy: -20.635 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -26.100 flat angles P-C4'-P energy: -16.756 tors. eta vs tors. theta energy: -26.829 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -400.425692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.425692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.509147 (E_RNA) where: Base-Base interactions energy: -280.168 where: short stacking energy: -111.541 Base-Backbone interact. energy: -2.086 local terms energy: -118.255369 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -22.661 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -385.714562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.714562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.861344 (E_RNA) where: Base-Base interactions energy: -261.517 where: short stacking energy: -104.957 Base-Backbone interact. energy: -1.658 local terms energy: -122.686452 where: bonds (distance) C4'-P energy: -21.592 bonds (distance) P-C4' energy: -30.770 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -18.626 tors. eta vs tors. theta energy: -22.236 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -353.941202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.941202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.352416 (E_RNA) where: Base-Base interactions energy: -238.206 where: short stacking energy: -105.990 Base-Backbone interact. energy: 1.317 local terms energy: -117.463685 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -26.988 flat angles C4'-P-C4' energy: -26.859 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -19.973 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -338.004722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.004722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.399376 (E_RNA) where: Base-Base interactions energy: -235.792 where: short stacking energy: -92.166 Base-Backbone interact. energy: -0.252 local terms energy: -102.354849 where: bonds (distance) C4'-P energy: -21.802 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -19.941 flat angles P-C4'-P energy: -15.549 tors. eta vs tors. theta energy: -19.164 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -355.652309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.652309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.788909 (E_RNA) where: Base-Base interactions energy: -242.383 where: short stacking energy: -86.699 Base-Backbone interact. energy: -1.299 local terms energy: -112.106895 where: bonds (distance) C4'-P energy: -23.476 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -21.452 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -19.333 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -321.669696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.669696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.124834 (E_RNA) where: Base-Base interactions energy: -225.986 where: short stacking energy: -93.495 Base-Backbone interact. energy: -0.068 local terms energy: -96.071346 where: bonds (distance) C4'-P energy: -18.482 bonds (distance) P-C4' energy: -22.550 flat angles C4'-P-C4' energy: -24.630 flat angles P-C4'-P energy: -10.344 tors. eta vs tors. theta energy: -20.065 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -339.181741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.181741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.412164 (E_RNA) where: Base-Base interactions energy: -234.175 where: short stacking energy: -90.434 Base-Backbone interact. energy: -0.237 local terms energy: -105.000159 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -22.682 flat angles P-C4'-P energy: -16.919 tors. eta vs tors. theta energy: -16.929 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -328.123623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.123623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.971894 (E_RNA) where: Base-Base interactions energy: -235.726 where: short stacking energy: -85.491 Base-Backbone interact. energy: -0.850 local terms energy: -101.395882 where: bonds (distance) C4'-P energy: -19.405 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -18.698 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -18.845 Dist. restrs. and SS energy: 9.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -294.884926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.884926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.710335 (E_RNA) where: Base-Base interactions energy: -203.968 where: short stacking energy: -73.372 Base-Backbone interact. energy: -0.227 local terms energy: -91.515445 where: bonds (distance) C4'-P energy: -23.425 bonds (distance) P-C4' energy: -21.551 flat angles C4'-P-C4' energy: -18.220 flat angles P-C4'-P energy: -13.119 tors. eta vs tors. theta energy: -15.200 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -394.764200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.764200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.792816 (E_RNA) where: Base-Base interactions energy: -283.440 where: short stacking energy: -107.161 Base-Backbone interact. energy: -1.479 local terms energy: -109.873172 where: bonds (distance) C4'-P energy: -17.772 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -22.570 flat angles P-C4'-P energy: -16.525 tors. eta vs tors. theta energy: -26.541 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -381.359041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.359041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.617957 (E_RNA) where: Base-Base interactions energy: -262.864 where: short stacking energy: -111.917 Base-Backbone interact. energy: -0.896 local terms energy: -117.857798 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -25.370 flat angles P-C4'-P energy: -13.495 tors. eta vs tors. theta energy: -27.025 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -379.376839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.376839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.554452 (E_RNA) where: Base-Base interactions energy: -268.647 where: short stacking energy: -111.982 Base-Backbone interact. energy: -1.457 local terms energy: -109.450329 where: bonds (distance) C4'-P energy: -26.257 bonds (distance) P-C4' energy: -20.394 flat angles C4'-P-C4' energy: -24.303 flat angles P-C4'-P energy: -16.862 tors. eta vs tors. theta energy: -21.634 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -334.110264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.110264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.219342 (E_RNA) where: Base-Base interactions energy: -237.324 where: short stacking energy: -92.673 Base-Backbone interact. energy: 1.677 local terms energy: -98.572248 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -18.956 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: -15.152 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -347.678804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.678804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.851464 (E_RNA) where: Base-Base interactions energy: -244.689 where: short stacking energy: -97.525 Base-Backbone interact. energy: -0.666 local terms energy: -102.496689 where: bonds (distance) C4'-P energy: -21.102 bonds (distance) P-C4' energy: -24.100 flat angles C4'-P-C4' energy: -21.471 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -15.678 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -324.673631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.673631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.007743 (E_RNA) where: Base-Base interactions energy: -221.099 where: short stacking energy: -96.747 Base-Backbone interact. energy: -0.607 local terms energy: -103.302141 where: bonds (distance) C4'-P energy: -15.518 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -23.194 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -19.220 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -327.595620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.595620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.759918 (E_RNA) where: Base-Base interactions energy: -219.942 where: short stacking energy: -89.100 Base-Backbone interact. energy: -0.992 local terms energy: -106.825855 where: bonds (distance) C4'-P energy: -20.381 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -23.263 flat angles P-C4'-P energy: -17.573 tors. eta vs tors. theta energy: -21.204 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -324.444998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.444998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.517651 (E_RNA) where: Base-Base interactions energy: -217.302 where: short stacking energy: -87.743 Base-Backbone interact. energy: -1.002 local terms energy: -106.213448 where: bonds (distance) C4'-P energy: -22.448 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -26.112 flat angles P-C4'-P energy: -15.953 tors. eta vs tors. theta energy: -14.507 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -316.173248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.173248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.202938 (E_RNA) where: Base-Base interactions energy: -226.387 where: short stacking energy: -86.477 Base-Backbone interact. energy: 0.621 local terms energy: -90.437108 where: bonds (distance) C4'-P energy: -18.270 bonds (distance) P-C4' energy: -22.224 flat angles C4'-P-C4' energy: -21.453 flat angles P-C4'-P energy: -11.290 tors. eta vs tors. theta energy: -17.200 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -312.134853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.134853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.379553 (E_RNA) where: Base-Base interactions energy: -225.806 where: short stacking energy: -82.899 Base-Backbone interact. energy: -1.201 local terms energy: -93.372414 where: bonds (distance) C4'-P energy: -17.961 bonds (distance) P-C4' energy: -23.432 flat angles C4'-P-C4' energy: -20.374 flat angles P-C4'-P energy: -13.683 tors. eta vs tors. theta energy: -17.922 Dist. restrs. and SS energy: 8.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -404.281797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.281797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.295613 (E_RNA) where: Base-Base interactions energy: -276.586 where: short stacking energy: -107.984 Base-Backbone interact. energy: -2.158 local terms energy: -125.551974 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -25.434 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -381.709044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.709044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.935326 (E_RNA) where: Base-Base interactions energy: -262.753 where: short stacking energy: -102.460 Base-Backbone interact. energy: -1.438 local terms energy: -117.744324 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -26.179 flat angles P-C4'-P energy: -13.667 tors. eta vs tors. theta energy: -25.144 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -380.505398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.505398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.528488 (E_RNA) where: Base-Base interactions energy: -260.546 where: short stacking energy: -109.923 Base-Backbone interact. energy: -1.162 local terms energy: -118.820693 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -21.937 flat angles C4'-P-C4' energy: -28.437 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -27.736 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -354.849028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.849028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.893774 (E_RNA) where: Base-Base interactions energy: -251.834 where: short stacking energy: -100.159 Base-Backbone interact. energy: -1.157 local terms energy: -101.903620 where: bonds (distance) C4'-P energy: -17.274 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -21.916 flat angles P-C4'-P energy: -16.631 tors. eta vs tors. theta energy: -18.351 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -339.163204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.163204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.489267 (E_RNA) where: Base-Base interactions energy: -240.749 where: short stacking energy: -105.954 Base-Backbone interact. energy: -0.201 local terms energy: -98.538575 where: bonds (distance) C4'-P energy: -14.520 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -23.983 flat angles P-C4'-P energy: -11.754 tors. eta vs tors. theta energy: -22.979 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -333.456331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.456331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.514622 (E_RNA) where: Base-Base interactions energy: -243.083 where: short stacking energy: -94.677 Base-Backbone interact. energy: 0.898 local terms energy: -91.329761 where: bonds (distance) C4'-P energy: -19.050 bonds (distance) P-C4' energy: -15.335 flat angles C4'-P-C4' energy: -26.398 flat angles P-C4'-P energy: -10.810 tors. eta vs tors. theta energy: -19.737 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -320.059318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.059318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.220745 (E_RNA) where: Base-Base interactions energy: -212.546 where: short stacking energy: -85.658 Base-Backbone interact. energy: -0.289 local terms energy: -107.385546 where: bonds (distance) C4'-P energy: -19.704 bonds (distance) P-C4' energy: -23.619 flat angles C4'-P-C4' energy: -27.220 flat angles P-C4'-P energy: -15.597 tors. eta vs tors. theta energy: -21.246 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -293.269154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.269154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.307761 (E_RNA) where: Base-Base interactions energy: -217.174 where: short stacking energy: -85.570 Base-Backbone interact. energy: -0.743 local terms energy: -75.391054 where: bonds (distance) C4'-P energy: -9.400 bonds (distance) P-C4' energy: -14.979 flat angles C4'-P-C4' energy: -22.048 flat angles P-C4'-P energy: -12.548 tors. eta vs tors. theta energy: -16.416 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -322.274368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.274368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.556228 (E_RNA) where: Base-Base interactions energy: -214.692 where: short stacking energy: -84.241 Base-Backbone interact. energy: -0.129 local terms energy: -107.735754 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -23.636 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -15.885 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -320.090822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.090822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.613212 (E_RNA) where: Base-Base interactions energy: -244.813 where: short stacking energy: -102.374 Base-Backbone interact. energy: -1.489 local terms energy: -81.311188 where: bonds (distance) C4'-P energy: -13.351 bonds (distance) P-C4' energy: -19.208 flat angles C4'-P-C4' energy: -16.976 flat angles P-C4'-P energy: -10.451 tors. eta vs tors. theta energy: -21.325 Dist. restrs. and SS energy: 7.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -411.723004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.723004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.939081 (E_RNA) where: Base-Base interactions energy: -285.981 where: short stacking energy: -115.121 Base-Backbone interact. energy: -1.718 local terms energy: -124.240149 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -23.611 flat angles C4'-P-C4' energy: -27.095 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -26.889 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -402.544534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.544534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.713703 (E_RNA) where: Base-Base interactions energy: -275.203 where: short stacking energy: -116.007 Base-Backbone interact. energy: -0.813 local terms energy: -126.697367 where: bonds (distance) C4'-P energy: -17.837 bonds (distance) P-C4' energy: -26.459 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -29.407 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -360.786510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.786510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.831046 (E_RNA) where: Base-Base interactions energy: -252.714 where: short stacking energy: -97.371 Base-Backbone interact. energy: -1.702 local terms energy: -106.415498 where: bonds (distance) C4'-P energy: -19.183 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -23.613 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -17.682 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -378.004498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.004498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.054458 (E_RNA) where: Base-Base interactions energy: -259.039 where: short stacking energy: -109.823 Base-Backbone interact. energy: -0.901 local terms energy: -118.114751 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -26.127 flat angles P-C4'-P energy: -17.560 tors. eta vs tors. theta energy: -26.136 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -351.339585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.339585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.648775 (E_RNA) where: Base-Base interactions energy: -235.108 where: short stacking energy: -98.952 Base-Backbone interact. energy: -2.320 local terms energy: -114.220561 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -22.708 flat angles C4'-P-C4' energy: -28.109 flat angles P-C4'-P energy: -17.366 tors. eta vs tors. theta energy: -21.270 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -333.285196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.285196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.513619 (E_RNA) where: Base-Base interactions energy: -236.652 where: short stacking energy: -99.635 Base-Backbone interact. energy: -0.327 local terms energy: -96.534591 where: bonds (distance) C4'-P energy: -22.519 bonds (distance) P-C4' energy: -23.372 flat angles C4'-P-C4' energy: -22.572 flat angles P-C4'-P energy: -8.106 tors. eta vs tors. theta energy: -19.965 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -332.897965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.897965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.275877 (E_RNA) where: Base-Base interactions energy: -222.088 where: short stacking energy: -93.794 Base-Backbone interact. energy: -0.645 local terms energy: -110.542998 where: bonds (distance) C4'-P energy: -21.407 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -26.113 flat angles P-C4'-P energy: -14.726 tors. eta vs tors. theta energy: -21.893 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -308.064396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.064396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.393655 (E_RNA) where: Base-Base interactions energy: -207.594 where: short stacking energy: -78.853 Base-Backbone interact. energy: -0.551 local terms energy: -100.248780 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -21.280 flat angles C4'-P-C4' energy: -19.287 flat angles P-C4'-P energy: -16.518 tors. eta vs tors. theta energy: -16.840 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -316.373776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.373776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.103584 (E_RNA) where: Base-Base interactions energy: -228.312 where: short stacking energy: -90.631 Base-Backbone interact. energy: -0.690 local terms energy: -95.101557 where: bonds (distance) C4'-P energy: -17.331 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -19.554 flat angles P-C4'-P energy: -11.491 tors. eta vs tors. theta energy: -18.608 Dist. restrs. and SS energy: 7.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -313.957671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.957671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.957671 (E_RNA) where: Base-Base interactions energy: -217.395 where: short stacking energy: -82.550 Base-Backbone interact. energy: -0.269 local terms energy: -96.293597 where: bonds (distance) C4'-P energy: -18.685 bonds (distance) P-C4' energy: -24.808 flat angles C4'-P-C4' energy: -15.734 flat angles P-C4'-P energy: -12.380 tors. eta vs tors. theta energy: -24.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -414.042567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.042567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.059133 (E_RNA) where: Base-Base interactions energy: -294.915 where: short stacking energy: -122.256 Base-Backbone interact. energy: -0.490 local terms energy: -118.654033 where: bonds (distance) C4'-P energy: -24.257 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -22.674 flat angles P-C4'-P energy: -15.301 tors. eta vs tors. theta energy: -28.755 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -387.460931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.460931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.613494 (E_RNA) where: Base-Base interactions energy: -260.472 where: short stacking energy: -110.775 Base-Backbone interact. energy: -2.237 local terms energy: -124.904762 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -26.151 flat angles C4'-P-C4' energy: -21.229 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -28.032 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -348.440471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.440471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.629647 (E_RNA) where: Base-Base interactions energy: -236.344 where: short stacking energy: -85.644 Base-Backbone interact. energy: -1.297 local terms energy: -110.988974 where: bonds (distance) C4'-P energy: -30.603 bonds (distance) P-C4' energy: -24.624 flat angles C4'-P-C4' energy: -21.336 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -16.991 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -344.567159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.567159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.677766 (E_RNA) where: Base-Base interactions energy: -239.131 where: short stacking energy: -101.373 Base-Backbone interact. energy: -2.044 local terms energy: -103.502797 where: bonds (distance) C4'-P energy: -19.237 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -21.185 flat angles P-C4'-P energy: -19.909 tors. eta vs tors. theta energy: -20.887 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -368.977434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.977434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.311895 (E_RNA) where: Base-Base interactions energy: -253.098 where: short stacking energy: -116.368 Base-Backbone interact. energy: -0.570 local terms energy: -115.644065 where: bonds (distance) C4'-P energy: -15.924 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -22.918 flat angles P-C4'-P energy: -18.118 tors. eta vs tors. theta energy: -32.405 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -333.048952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.048952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.151014 (E_RNA) where: Base-Base interactions energy: -235.225 where: short stacking energy: -96.840 Base-Backbone interact. energy: 0.410 local terms energy: -98.336360 where: bonds (distance) C4'-P energy: -23.856 bonds (distance) P-C4' energy: -21.541 flat angles C4'-P-C4' energy: -17.746 flat angles P-C4'-P energy: -13.955 tors. eta vs tors. theta energy: -21.238 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -327.849523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.849523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.902089 (E_RNA) where: Base-Base interactions energy: -224.838 where: short stacking energy: -94.371 Base-Backbone interact. energy: -0.074 local terms energy: -102.989639 where: bonds (distance) C4'-P energy: -19.852 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -27.061 flat angles P-C4'-P energy: -14.405 tors. eta vs tors. theta energy: -16.620 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -298.618424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.618424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.105493 (E_RNA) where: Base-Base interactions energy: -210.293 where: short stacking energy: -86.331 Base-Backbone interact. energy: -0.895 local terms energy: -87.917163 where: bonds (distance) C4'-P energy: -17.326 bonds (distance) P-C4' energy: -19.800 flat angles C4'-P-C4' energy: -16.333 flat angles P-C4'-P energy: -15.200 tors. eta vs tors. theta energy: -19.257 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -315.269983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.269983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.867990 (E_RNA) where: Base-Base interactions energy: -231.128 where: short stacking energy: -91.278 Base-Backbone interact. energy: -2.284 local terms energy: -89.455892 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -20.183 flat angles C4'-P-C4' energy: -22.297 flat angles P-C4'-P energy: -10.341 tors. eta vs tors. theta energy: -13.600 Dist. restrs. and SS energy: 7.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -328.156423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.156423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.344477 (E_RNA) where: Base-Base interactions energy: -221.752 where: short stacking energy: -85.781 Base-Backbone interact. energy: -0.302 local terms energy: -106.290341 where: bonds (distance) C4'-P energy: -19.312 bonds (distance) P-C4' energy: -26.914 flat angles C4'-P-C4' energy: -21.674 flat angles P-C4'-P energy: -19.121 tors. eta vs tors. theta energy: -19.270 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -403.896638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.896638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.929506 (E_RNA) where: Base-Base interactions energy: -273.757 where: short stacking energy: -107.068 Base-Backbone interact. energy: -1.282 local terms energy: -128.890969 where: bonds (distance) C4'-P energy: -21.674 bonds (distance) P-C4' energy: -30.682 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -23.920 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -389.788747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.788747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.875834 (E_RNA) where: Base-Base interactions energy: -273.960 where: short stacking energy: -110.561 Base-Backbone interact. energy: -1.579 local terms energy: -114.336887 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -23.985 flat angles C4'-P-C4' energy: -26.528 flat angles P-C4'-P energy: -15.164 tors. eta vs tors. theta energy: -25.891 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -364.310043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.310043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.387366 (E_RNA) where: Base-Base interactions energy: -249.400 where: short stacking energy: -102.517 Base-Backbone interact. energy: -0.987 local terms energy: -114.000302 where: bonds (distance) C4'-P energy: -22.068 bonds (distance) P-C4' energy: -23.437 flat angles C4'-P-C4' energy: -25.376 flat angles P-C4'-P energy: -19.552 tors. eta vs tors. theta energy: -23.568 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -346.359816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.359816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.536220 (E_RNA) where: Base-Base interactions energy: -238.048 where: short stacking energy: -96.462 Base-Backbone interact. energy: -1.213 local terms energy: -107.275740 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -25.901 flat angles P-C4'-P energy: -14.347 tors. eta vs tors. theta energy: -16.974 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -373.359733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.359733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.584266 (E_RNA) where: Base-Base interactions energy: -261.505 where: short stacking energy: -119.128 Base-Backbone interact. energy: -0.435 local terms energy: -111.643900 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -20.043 flat angles C4'-P-C4' energy: -22.354 flat angles P-C4'-P energy: -13.970 tors. eta vs tors. theta energy: -31.712 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -333.354843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.354843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.479164 (E_RNA) where: Base-Base interactions energy: -232.681 where: short stacking energy: -102.524 Base-Backbone interact. energy: -0.241 local terms energy: -100.557082 where: bonds (distance) C4'-P energy: -19.015 bonds (distance) P-C4' energy: -21.909 flat angles C4'-P-C4' energy: -20.656 flat angles P-C4'-P energy: -15.812 tors. eta vs tors. theta energy: -23.165 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -297.062565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.062565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.067721 (E_RNA) where: Base-Base interactions energy: -205.002 where: short stacking energy: -74.099 Base-Backbone interact. energy: -1.501 local terms energy: -90.564663 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -19.120 flat angles C4'-P-C4' energy: -22.125 flat angles P-C4'-P energy: -13.421 tors. eta vs tors. theta energy: -15.451 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -313.318441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.318441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.477280 (E_RNA) where: Base-Base interactions energy: -222.023 where: short stacking energy: -88.308 Base-Backbone interact. energy: 0.091 local terms energy: -91.544854 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -20.675 flat angles C4'-P-C4' energy: -21.944 flat angles P-C4'-P energy: -12.800 tors. eta vs tors. theta energy: -15.388 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -322.965909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.965909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.829756 (E_RNA) where: Base-Base interactions energy: -220.328 where: short stacking energy: -90.214 Base-Backbone interact. energy: -0.265 local terms energy: -103.236529 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -22.410 flat angles P-C4'-P energy: -14.209 tors. eta vs tors. theta energy: -18.818 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -297.106334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.106334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.806557 (E_RNA) where: Base-Base interactions energy: -207.283 where: short stacking energy: -73.187 Base-Backbone interact. energy: 1.696 local terms energy: -96.220170 where: bonds (distance) C4'-P energy: -18.874 bonds (distance) P-C4' energy: -26.943 flat angles C4'-P-C4' energy: -17.767 flat angles P-C4'-P energy: -11.403 tors. eta vs tors. theta energy: -21.234 Dist. restrs. and SS energy: 4.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -393.417585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.417585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.686807 (E_RNA) where: Base-Base interactions energy: -273.508 where: short stacking energy: -107.466 Base-Backbone interact. energy: -0.643 local terms energy: -119.535841 where: bonds (distance) C4'-P energy: -17.500 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -24.620 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -25.516 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -400.626000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.626000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.865179 (E_RNA) where: Base-Base interactions energy: -274.379 where: short stacking energy: -116.472 Base-Backbone interact. energy: -1.942 local terms energy: -124.544322 where: bonds (distance) C4'-P energy: -21.427 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -26.899 flat angles P-C4'-P energy: -20.033 tors. eta vs tors. theta energy: -26.647 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -349.844480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.844480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.075631 (E_RNA) where: Base-Base interactions energy: -236.122 where: short stacking energy: -104.110 Base-Backbone interact. energy: -1.748 local terms energy: -112.204919 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -29.740 flat angles C4'-P-C4' energy: -26.397 flat angles P-C4'-P energy: -14.479 tors. eta vs tors. theta energy: -18.935 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -362.426167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.426167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.745645 (E_RNA) where: Base-Base interactions energy: -236.712 where: short stacking energy: -95.459 Base-Backbone interact. energy: 0.349 local terms energy: -126.382872 where: bonds (distance) C4'-P energy: -26.725 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -27.953 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -24.519 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -356.754244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.754244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.141890 (E_RNA) where: Base-Base interactions energy: -253.064 where: short stacking energy: -98.467 Base-Backbone interact. energy: -2.272 local terms energy: -101.805860 where: bonds (distance) C4'-P energy: -19.355 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -21.830 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -18.649 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -342.987004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.987004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.244388 (E_RNA) where: Base-Base interactions energy: -237.750 where: short stacking energy: -97.129 Base-Backbone interact. energy: 2.618 local terms energy: -108.112200 where: bonds (distance) C4'-P energy: -19.326 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -20.166 flat angles P-C4'-P energy: -18.079 tors. eta vs tors. theta energy: -20.166 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -318.032378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.032378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.217957 (E_RNA) where: Base-Base interactions energy: -206.602 where: short stacking energy: -83.164 Base-Backbone interact. energy: -1.086 local terms energy: -110.529906 where: bonds (distance) C4'-P energy: -27.623 bonds (distance) P-C4' energy: -21.015 flat angles C4'-P-C4' energy: -26.702 flat angles P-C4'-P energy: -16.912 tors. eta vs tors. theta energy: -18.278 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -334.011702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.011702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.357162 (E_RNA) where: Base-Base interactions energy: -228.798 where: short stacking energy: -92.988 Base-Backbone interact. energy: 3.090 local terms energy: -108.648644 where: bonds (distance) C4'-P energy: -20.700 bonds (distance) P-C4' energy: -24.587 flat angles C4'-P-C4' energy: -22.865 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -21.194 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -328.275961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.275961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.278040 (E_RNA) where: Base-Base interactions energy: -229.331 where: short stacking energy: -91.757 Base-Backbone interact. energy: -0.337 local terms energy: -98.610733 where: bonds (distance) C4'-P energy: -20.523 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -22.430 flat angles P-C4'-P energy: -16.569 tors. eta vs tors. theta energy: -17.617 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -301.002490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.002490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.607156 (E_RNA) where: Base-Base interactions energy: -227.678 where: short stacking energy: -91.260 Base-Backbone interact. energy: -0.221 local terms energy: -83.707902 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -16.287 flat angles C4'-P-C4' energy: -22.167 flat angles P-C4'-P energy: -9.524 tors. eta vs tors. theta energy: -14.360 Dist. restrs. and SS energy: 10.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -404.236197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.236197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.260008 (E_RNA) where: Base-Base interactions energy: -284.471 where: short stacking energy: -116.369 Base-Backbone interact. energy: -0.818 local terms energy: -118.970792 where: bonds (distance) C4'-P energy: -28.215 bonds (distance) P-C4' energy: -22.377 flat angles C4'-P-C4' energy: -22.826 flat angles P-C4'-P energy: -16.370 tors. eta vs tors. theta energy: -29.183 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -393.160272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.160272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.280175 (E_RNA) where: Base-Base interactions energy: -270.036 where: short stacking energy: -111.723 Base-Backbone interact. energy: -1.675 local terms energy: -121.570093 where: bonds (distance) C4'-P energy: -18.113 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -28.624 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -27.600 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -372.682623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.682623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.921806 (E_RNA) where: Base-Base interactions energy: -253.440 where: short stacking energy: -104.655 Base-Backbone interact. energy: -0.681 local terms energy: -118.800999 where: bonds (distance) C4'-P energy: -23.342 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -21.818 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -347.843486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.843486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.914991 (E_RNA) where: Base-Base interactions energy: -235.492 where: short stacking energy: -93.683 Base-Backbone interact. energy: 0.564 local terms energy: -112.987052 where: bonds (distance) C4'-P energy: -24.751 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -26.501 flat angles P-C4'-P energy: -13.830 tors. eta vs tors. theta energy: -23.348 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -339.791790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.791790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.077460 (E_RNA) where: Base-Base interactions energy: -225.113 where: short stacking energy: -93.927 Base-Backbone interact. energy: -0.746 local terms energy: -114.218713 where: bonds (distance) C4'-P energy: -19.365 bonds (distance) P-C4' energy: -21.715 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -16.804 tors. eta vs tors. theta energy: -26.294 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -343.569174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.569174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.597731 (E_RNA) where: Base-Base interactions energy: -240.664 where: short stacking energy: -95.744 Base-Backbone interact. energy: 0.505 local terms energy: -103.438955 where: bonds (distance) C4'-P energy: -27.693 bonds (distance) P-C4' energy: -24.644 flat angles C4'-P-C4' energy: -26.083 flat angles P-C4'-P energy: -8.869 tors. eta vs tors. theta energy: -16.150 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -335.130959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.130959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.168665 (E_RNA) where: Base-Base interactions energy: -238.713 where: short stacking energy: -97.394 Base-Backbone interact. energy: -0.423 local terms energy: -96.031847 where: bonds (distance) C4'-P energy: -19.553 bonds (distance) P-C4' energy: -21.242 flat angles C4'-P-C4' energy: -18.837 flat angles P-C4'-P energy: -17.883 tors. eta vs tors. theta energy: -18.517 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -301.857453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.857453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.633545 (E_RNA) where: Base-Base interactions energy: -213.874 where: short stacking energy: -88.934 Base-Backbone interact. energy: -0.362 local terms energy: -88.398307 where: bonds (distance) C4'-P energy: -17.848 bonds (distance) P-C4' energy: -20.137 flat angles C4'-P-C4' energy: -23.670 flat angles P-C4'-P energy: -12.083 tors. eta vs tors. theta energy: -14.660 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -310.381342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.381342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.337087 (E_RNA) where: Base-Base interactions energy: -234.289 where: short stacking energy: -91.231 Base-Backbone interact. energy: -1.371 local terms energy: -83.677098 where: bonds (distance) C4'-P energy: -11.375 bonds (distance) P-C4' energy: -14.445 flat angles C4'-P-C4' energy: -26.392 flat angles P-C4'-P energy: -13.833 tors. eta vs tors. theta energy: -17.633 Dist. restrs. and SS energy: 8.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -295.597239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.597239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.820125 (E_RNA) where: Base-Base interactions energy: -207.413 where: short stacking energy: -81.638 Base-Backbone interact. energy: -0.081 local terms energy: -88.326300 where: bonds (distance) C4'-P energy: -14.582 bonds (distance) P-C4' energy: -18.030 flat angles C4'-P-C4' energy: -27.118 flat angles P-C4'-P energy: -14.530 tors. eta vs tors. theta energy: -14.065 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -392.661795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.661795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.699609 (E_RNA) where: Base-Base interactions energy: -267.825 where: short stacking energy: -108.059 Base-Backbone interact. energy: -1.540 local terms energy: -123.334113 where: bonds (distance) C4'-P energy: -24.195 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -14.906 tors. eta vs tors. theta energy: -26.673 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -395.521217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.521217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.606230 (E_RNA) where: Base-Base interactions energy: -270.429 where: short stacking energy: -110.226 Base-Backbone interact. energy: -1.568 local terms energy: -123.609004 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -27.003 flat angles C4'-P-C4' energy: -24.596 flat angles P-C4'-P energy: -15.479 tors. eta vs tors. theta energy: -30.062 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -376.710429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.710429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.817479 (E_RNA) where: Base-Base interactions energy: -257.572 where: short stacking energy: -105.755 Base-Backbone interact. energy: 0.513 local terms energy: -119.758310 where: bonds (distance) C4'-P energy: -28.401 bonds (distance) P-C4' energy: -25.708 flat angles C4'-P-C4' energy: -24.457 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: -22.810 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -365.375693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.375693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.531028 (E_RNA) where: Base-Base interactions energy: -247.274 where: short stacking energy: -105.444 Base-Backbone interact. energy: -0.402 local terms energy: -117.855005 where: bonds (distance) C4'-P energy: -17.895 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -26.581 flat angles P-C4'-P energy: -18.306 tors. eta vs tors. theta energy: -30.020 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -356.943777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.943777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.997345 (E_RNA) where: Base-Base interactions energy: -253.394 where: short stacking energy: -96.657 Base-Backbone interact. energy: -0.332 local terms energy: -103.271712 where: bonds (distance) C4'-P energy: -24.138 bonds (distance) P-C4' energy: -20.534 flat angles C4'-P-C4' energy: -27.281 flat angles P-C4'-P energy: -14.830 tors. eta vs tors. theta energy: -16.489 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -326.142160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.142160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.355490 (E_RNA) where: Base-Base interactions energy: -224.572 where: short stacking energy: -96.627 Base-Backbone interact. energy: 0.755 local terms energy: -102.538720 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -20.625 flat angles C4'-P-C4' energy: -24.429 flat angles P-C4'-P energy: -15.683 tors. eta vs tors. theta energy: -21.127 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -360.346982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.346982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.442395 (E_RNA) where: Base-Base interactions energy: -242.005 where: short stacking energy: -101.953 Base-Backbone interact. energy: -0.676 local terms energy: -117.762190 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -25.117 flat angles P-C4'-P energy: -14.813 tors. eta vs tors. theta energy: -28.541 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -303.186374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.186374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.608543 (E_RNA) where: Base-Base interactions energy: -218.355 where: short stacking energy: -85.694 Base-Backbone interact. energy: -1.432 local terms energy: -89.821175 where: bonds (distance) C4'-P energy: -22.536 bonds (distance) P-C4' energy: -17.830 flat angles C4'-P-C4' energy: -15.477 flat angles P-C4'-P energy: -13.582 tors. eta vs tors. theta energy: -20.396 Dist. restrs. and SS energy: 6.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -286.906398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.906398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.525429 (E_RNA) where: Base-Base interactions energy: -209.668 where: short stacking energy: -83.475 Base-Backbone interact. energy: 2.892 local terms energy: -80.749121 where: bonds (distance) C4'-P energy: -16.075 bonds (distance) P-C4' energy: -16.582 flat angles C4'-P-C4' energy: -25.345 flat angles P-C4'-P energy: -10.879 tors. eta vs tors. theta energy: -11.869 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -308.749663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.749663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.425784 (E_RNA) where: Base-Base interactions energy: -210.235 where: short stacking energy: -86.246 Base-Backbone interact. energy: 1.153 local terms energy: -100.344208 where: bonds (distance) C4'-P energy: -15.870 bonds (distance) P-C4' energy: -21.705 flat angles C4'-P-C4' energy: -23.902 flat angles P-C4'-P energy: -18.959 tors. eta vs tors. theta energy: -19.909 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -405.131551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.131551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.209877 (E_RNA) where: Base-Base interactions energy: -281.882 where: short stacking energy: -114.943 Base-Backbone interact. energy: -1.383 local terms energy: -121.943934 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -25.918 flat angles C4'-P-C4' energy: -22.552 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -25.490 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -403.440416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.440416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.485876 (E_RNA) where: Base-Base interactions energy: -278.020 where: short stacking energy: -114.388 Base-Backbone interact. energy: -1.088 local terms energy: -124.378089 where: bonds (distance) C4'-P energy: -25.607 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -27.120 flat angles P-C4'-P energy: -18.495 tors. eta vs tors. theta energy: -30.142 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -383.824067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.824067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.870404 (E_RNA) where: Base-Base interactions energy: -260.263 where: short stacking energy: -120.368 Base-Backbone interact. energy: -0.210 local terms energy: -123.397282 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -22.932 flat angles C4'-P-C4' energy: -25.212 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -31.288 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -360.829624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.829624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.868694 (E_RNA) where: Base-Base interactions energy: -257.416 where: short stacking energy: -106.066 Base-Backbone interact. energy: -0.567 local terms energy: -102.885566 where: bonds (distance) C4'-P energy: -18.478 bonds (distance) P-C4' energy: -20.627 flat angles C4'-P-C4' energy: -25.047 flat angles P-C4'-P energy: -13.330 tors. eta vs tors. theta energy: -25.404 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -352.302183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.302183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.328489 (E_RNA) where: Base-Base interactions energy: -249.708 where: short stacking energy: -93.332 Base-Backbone interact. energy: -1.681 local terms energy: -100.938706 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -22.037 flat angles C4'-P-C4' energy: -25.109 flat angles P-C4'-P energy: -15.361 tors. eta vs tors. theta energy: -13.929 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -338.746431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.746431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.896970 (E_RNA) where: Base-Base interactions energy: -225.750 where: short stacking energy: -90.130 Base-Backbone interact. energy: -1.117 local terms energy: -112.030209 where: bonds (distance) C4'-P energy: -27.338 bonds (distance) P-C4' energy: -26.246 flat angles C4'-P-C4' energy: -24.145 flat angles P-C4'-P energy: -16.117 tors. eta vs tors. theta energy: -18.185 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -364.383133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.383133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.785826 (E_RNA) where: Base-Base interactions energy: -251.304 where: short stacking energy: -114.369 Base-Backbone interact. energy: -0.134 local terms energy: -113.347892 where: bonds (distance) C4'-P energy: -18.427 bonds (distance) P-C4' energy: -25.605 flat angles C4'-P-C4' energy: -24.970 flat angles P-C4'-P energy: -13.602 tors. eta vs tors. theta energy: -30.744 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -308.115160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.115160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.058913 (E_RNA) where: Base-Base interactions energy: -217.443 where: short stacking energy: -83.466 Base-Backbone interact. energy: -1.272 local terms energy: -95.344367 where: bonds (distance) C4'-P energy: -16.036 bonds (distance) P-C4' energy: -21.196 flat angles C4'-P-C4' energy: -19.580 flat angles P-C4'-P energy: -15.264 tors. eta vs tors. theta energy: -23.267 Dist. restrs. and SS energy: 5.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -323.131162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.131162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.452076 (E_RNA) where: Base-Base interactions energy: -222.572 where: short stacking energy: -101.904 Base-Backbone interact. energy: 5.068 local terms energy: -105.948236 where: bonds (distance) C4'-P energy: -16.751 bonds (distance) P-C4' energy: -20.021 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -16.944 tors. eta vs tors. theta energy: -22.624 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -300.370658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.370658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.476355 (E_RNA) where: Base-Base interactions energy: -219.908 where: short stacking energy: -91.638 Base-Backbone interact. energy: -1.098 local terms energy: -79.469710 where: bonds (distance) C4'-P energy: -15.479 bonds (distance) P-C4' energy: -17.420 flat angles C4'-P-C4' energy: -19.395 flat angles P-C4'-P energy: -14.786 tors. eta vs tors. theta energy: -12.390 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -398.319901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.319901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.411664 (E_RNA) where: Base-Base interactions energy: -268.847 where: short stacking energy: -113.950 Base-Backbone interact. energy: -1.206 local terms energy: -128.357845 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -31.937 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -16.623 tors. eta vs tors. theta energy: -26.600 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -386.885677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.885677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.013848 (E_RNA) where: Base-Base interactions energy: -258.753 where: short stacking energy: -103.526 Base-Backbone interact. energy: -0.494 local terms energy: -127.766983 where: bonds (distance) C4'-P energy: -26.795 bonds (distance) P-C4' energy: -25.291 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -25.992 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -366.680308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.680308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.877581 (E_RNA) where: Base-Base interactions energy: -250.110 where: short stacking energy: -108.241 Base-Backbone interact. energy: -0.687 local terms energy: -116.080607 where: bonds (distance) C4'-P energy: -20.556 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -26.258 flat angles P-C4'-P energy: -15.018 tors. eta vs tors. theta energy: -26.669 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -346.600353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.600353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.767262 (E_RNA) where: Base-Base interactions energy: -240.440 where: short stacking energy: -88.494 Base-Backbone interact. energy: 0.392 local terms energy: -106.718611 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -21.339 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -12.457 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -369.864118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.864118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.915546 (E_RNA) where: Base-Base interactions energy: -251.513 where: short stacking energy: -104.951 Base-Backbone interact. energy: -0.864 local terms energy: -117.539348 where: bonds (distance) C4'-P energy: -21.707 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -25.092 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -24.127 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -335.055729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.055729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.314246 (E_RNA) where: Base-Base interactions energy: -238.640 where: short stacking energy: -100.431 Base-Backbone interact. energy: -1.095 local terms energy: -95.579787 where: bonds (distance) C4'-P energy: -10.239 bonds (distance) P-C4' energy: -24.618 flat angles C4'-P-C4' energy: -17.803 flat angles P-C4'-P energy: -17.811 tors. eta vs tors. theta energy: -25.109 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -348.379197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.379197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.610378 (E_RNA) where: Base-Base interactions energy: -236.520 where: short stacking energy: -97.379 Base-Backbone interact. energy: -1.023 local terms energy: -112.249718 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -24.577 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -19.647 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.181 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -324.209804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.209804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.526866 (E_RNA) where: Base-Base interactions energy: -241.567 where: short stacking energy: -96.924 Base-Backbone interact. energy: -0.523 local terms energy: -89.436385 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -13.867 flat angles C4'-P-C4' energy: -20.169 flat angles P-C4'-P energy: -6.488 tors. eta vs tors. theta energy: -25.560 Dist. restrs. and SS energy: 7.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -294.105937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.105937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.067512 (E_RNA) where: Base-Base interactions energy: -193.830 where: short stacking energy: -72.270 Base-Backbone interact. energy: -0.006 local terms energy: -101.231365 where: bonds (distance) C4'-P energy: -15.677 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -16.153 tors. eta vs tors. theta energy: -12.849 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -291.110409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.110409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.517221 (E_RNA) where: Base-Base interactions energy: -203.745 where: short stacking energy: -76.039 Base-Backbone interact. energy: -1.455 local terms energy: -86.316802 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -18.688 flat angles C4'-P-C4' energy: -19.879 flat angles P-C4'-P energy: -9.600 tors. eta vs tors. theta energy: -16.386 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -391.289863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.289863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.337839 (E_RNA) where: Base-Base interactions energy: -277.534 where: short stacking energy: -106.122 Base-Backbone interact. energy: -2.032 local terms energy: -111.771989 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -26.177 flat angles P-C4'-P energy: -11.525 tors. eta vs tors. theta energy: -23.528 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -368.537740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.537740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.740322 (E_RNA) where: Base-Base interactions energy: -268.285 where: short stacking energy: -99.070 Base-Backbone interact. energy: -0.893 local terms energy: -99.562947 where: bonds (distance) C4'-P energy: -23.666 bonds (distance) P-C4' energy: -21.269 flat angles C4'-P-C4' energy: -25.275 flat angles P-C4'-P energy: -10.174 tors. eta vs tors. theta energy: -19.179 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -355.040732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.040732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.081510 (E_RNA) where: Base-Base interactions energy: -246.424 where: short stacking energy: -93.337 Base-Backbone interact. energy: -1.322 local terms energy: -107.335459 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -26.917 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -11.500 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -364.827531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.827531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.198395 (E_RNA) where: Base-Base interactions energy: -244.967 where: short stacking energy: -106.550 Base-Backbone interact. energy: 1.115 local terms energy: -121.346011 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -25.123 flat angles P-C4'-P energy: -19.886 tors. eta vs tors. theta energy: -27.192 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -340.789890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.789890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.034877 (E_RNA) where: Base-Base interactions energy: -234.305 where: short stacking energy: -105.040 Base-Backbone interact. energy: 1.706 local terms energy: -108.435553 where: bonds (distance) C4'-P energy: -20.311 bonds (distance) P-C4' energy: -24.659 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -16.113 tors. eta vs tors. theta energy: -18.842 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -366.861166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.861166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.998977 (E_RNA) where: Base-Base interactions energy: -255.680 where: short stacking energy: -113.513 Base-Backbone interact. energy: -1.325 local terms energy: -109.994601 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -21.577 flat angles C4'-P-C4' energy: -22.828 flat angles P-C4'-P energy: -17.322 tors. eta vs tors. theta energy: -23.814 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -321.945125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.945125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.269890 (E_RNA) where: Base-Base interactions energy: -246.893 where: short stacking energy: -99.766 Base-Backbone interact. energy: -1.430 local terms energy: -80.946412 where: bonds (distance) C4'-P energy: -17.057 bonds (distance) P-C4' energy: -18.546 flat angles C4'-P-C4' energy: -15.316 flat angles P-C4'-P energy: -13.441 tors. eta vs tors. theta energy: -16.587 Dist. restrs. and SS energy: 7.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -324.171147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.171147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.195517 (E_RNA) where: Base-Base interactions energy: -228.995 where: short stacking energy: -91.560 Base-Backbone interact. energy: -0.098 local terms energy: -95.346354 where: bonds (distance) C4'-P energy: -23.011 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -18.970 flat angles P-C4'-P energy: -12.933 tors. eta vs tors. theta energy: -16.364 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -297.433961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.433961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.809079 (E_RNA) where: Base-Base interactions energy: -202.965 where: short stacking energy: -71.261 Base-Backbone interact. energy: -1.163 local terms energy: -93.681733 where: bonds (distance) C4'-P energy: -18.926 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -20.506 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -7.801 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -287.683670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.683670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.908774 (E_RNA) where: Base-Base interactions energy: -211.990 where: short stacking energy: -86.768 Base-Backbone interact. energy: 0.595 local terms energy: -76.513785 where: bonds (distance) C4'-P energy: -10.504 bonds (distance) P-C4' energy: -15.602 flat angles C4'-P-C4' energy: -22.548 flat angles P-C4'-P energy: -7.905 tors. eta vs tors. theta energy: -19.955 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -410.298770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.298770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.367453 (E_RNA) where: Base-Base interactions energy: -287.092 where: short stacking energy: -115.641 Base-Backbone interact. energy: -2.282 local terms energy: -120.993688 where: bonds (distance) C4'-P energy: -23.914 bonds (distance) P-C4' energy: -21.373 flat angles C4'-P-C4' energy: -28.011 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -25.180 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -366.229351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.229351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.457728 (E_RNA) where: Base-Base interactions energy: -255.965 where: short stacking energy: -91.087 Base-Backbone interact. energy: 0.572 local terms energy: -111.064112 where: bonds (distance) C4'-P energy: -23.785 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -11.787 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -362.328958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.328958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.362820 (E_RNA) where: Base-Base interactions energy: -260.127 where: short stacking energy: -90.373 Base-Backbone interact. energy: -1.857 local terms energy: -100.378407 where: bonds (distance) C4'-P energy: -22.444 bonds (distance) P-C4' energy: -20.643 flat angles C4'-P-C4' energy: -25.026 flat angles P-C4'-P energy: -9.602 tors. eta vs tors. theta energy: -22.663 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -352.732627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.732627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.816956 (E_RNA) where: Base-Base interactions energy: -228.840 where: short stacking energy: -101.367 Base-Backbone interact. energy: -0.261 local terms energy: -123.715970 where: bonds (distance) C4'-P energy: -26.457 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -27.810 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -25.189 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -341.709828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.709828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.914247 (E_RNA) where: Base-Base interactions energy: -230.013 where: short stacking energy: -86.380 Base-Backbone interact. energy: 0.272 local terms energy: -112.172784 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -31.740 flat angles C4'-P-C4' energy: -20.538 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -14.696 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -350.772106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.772106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.043875 (E_RNA) where: Base-Base interactions energy: -246.997 where: short stacking energy: -99.755 Base-Backbone interact. energy: -0.361 local terms energy: -111.063817 where: bonds (distance) C4'-P energy: -21.645 bonds (distance) P-C4' energy: -29.777 flat angles C4'-P-C4' energy: -24.275 flat angles P-C4'-P energy: -15.204 tors. eta vs tors. theta energy: -20.163 Dist. restrs. and SS energy: 6.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.379 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -335.918645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.918645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.176503 (E_RNA) where: Base-Base interactions energy: -236.029 where: short stacking energy: -100.975 Base-Backbone interact. energy: 2.044 local terms energy: -102.191451 where: bonds (distance) C4'-P energy: -21.367 bonds (distance) P-C4' energy: -21.268 flat angles C4'-P-C4' energy: -24.406 flat angles P-C4'-P energy: -12.260 tors. eta vs tors. theta energy: -22.892 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -282.233474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.233474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.598511 (E_RNA) where: Base-Base interactions energy: -193.094 where: short stacking energy: -71.337 Base-Backbone interact. energy: 1.528 local terms energy: -91.032764 where: bonds (distance) C4'-P energy: -22.779 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -19.667 flat angles P-C4'-P energy: -13.855 tors. eta vs tors. theta energy: -8.834 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -299.264835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.264835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.554734 (E_RNA) where: Base-Base interactions energy: -207.464 where: short stacking energy: -73.602 Base-Backbone interact. energy: -1.149 local terms energy: -90.941615 where: bonds (distance) C4'-P energy: -16.080 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -18.796 flat angles P-C4'-P energy: -16.978 tors. eta vs tors. theta energy: -12.060 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -306.621366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.621366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.889212 (E_RNA) where: Base-Base interactions energy: -207.146 where: short stacking energy: -78.726 Base-Backbone interact. energy: 4.807 local terms energy: -104.550289 where: bonds (distance) C4'-P energy: -19.992 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -17.732 flat angles P-C4'-P energy: -20.839 tors. eta vs tors. theta energy: -18.123 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -401.113942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.113942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.158236 (E_RNA) where: Base-Base interactions energy: -288.852 where: short stacking energy: -114.605 Base-Backbone interact. energy: -2.499 local terms energy: -109.807034 where: bonds (distance) C4'-P energy: -25.367 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -22.155 flat angles P-C4'-P energy: -15.866 tors. eta vs tors. theta energy: -22.500 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -365.838825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.838825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.987251 (E_RNA) where: Base-Base interactions energy: -249.040 where: short stacking energy: -92.268 Base-Backbone interact. energy: -1.305 local terms energy: -115.641978 where: bonds (distance) C4'-P energy: -21.453 bonds (distance) P-C4' energy: -29.674 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -15.878 tors. eta vs tors. theta energy: -18.383 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -352.221354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.221354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.426431 (E_RNA) where: Base-Base interactions energy: -237.554 where: short stacking energy: -107.038 Base-Backbone interact. energy: 0.468 local terms energy: -115.340730 where: bonds (distance) C4'-P energy: -20.461 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -26.361 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -22.615 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -366.979269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.979269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.154407 (E_RNA) where: Base-Base interactions energy: -256.925 where: short stacking energy: -104.431 Base-Backbone interact. energy: -1.115 local terms energy: -109.114408 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -31.640 flat angles C4'-P-C4' energy: -21.385 flat angles P-C4'-P energy: -12.514 tors. eta vs tors. theta energy: -21.786 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -362.562007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.562007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.455629 (E_RNA) where: Base-Base interactions energy: -260.851 where: short stacking energy: -106.346 Base-Backbone interact. energy: -0.622 local terms energy: -108.982583 where: bonds (distance) C4'-P energy: -19.654 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -21.492 flat angles P-C4'-P energy: -16.852 tors. eta vs tors. theta energy: -24.284 Dist. restrs. and SS energy: 7.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -344.031772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.031772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.109782 (E_RNA) where: Base-Base interactions energy: -239.867 where: short stacking energy: -96.753 Base-Backbone interact. energy: -0.225 local terms energy: -104.017999 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -23.239 flat angles C4'-P-C4' energy: -22.465 flat angles P-C4'-P energy: -17.077 tors. eta vs tors. theta energy: -15.821 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -308.884674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.884674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.352834 (E_RNA) where: Base-Base interactions energy: -222.703 where: short stacking energy: -90.888 Base-Backbone interact. energy: 1.188 local terms energy: -87.837469 where: bonds (distance) C4'-P energy: -14.739 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -20.932 flat angles P-C4'-P energy: -14.917 tors. eta vs tors. theta energy: -15.807 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -290.916007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.916007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.908919 (E_RNA) where: Base-Base interactions energy: -194.487 where: short stacking energy: -74.510 Base-Backbone interact. energy: -0.672 local terms energy: -96.749990 where: bonds (distance) C4'-P energy: -17.054 bonds (distance) P-C4' energy: -23.763 flat angles C4'-P-C4' energy: -23.919 flat angles P-C4'-P energy: -14.174 tors. eta vs tors. theta energy: -17.841 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -316.164217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.164217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.387674 (E_RNA) where: Base-Base interactions energy: -220.233 where: short stacking energy: -92.759 Base-Backbone interact. energy: -0.700 local terms energy: -95.454624 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -20.668 flat angles C4'-P-C4' energy: -18.449 flat angles P-C4'-P energy: -12.226 tors. eta vs tors. theta energy: -20.203 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -300.084211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.084211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.127956 (E_RNA) where: Base-Base interactions energy: -215.626 where: short stacking energy: -84.598 Base-Backbone interact. energy: -0.759 local terms energy: -83.742789 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -16.698 flat angles C4'-P-C4' energy: -24.681 flat angles P-C4'-P energy: -8.573 tors. eta vs tors. theta energy: -13.266 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -402.632788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.632788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.734696 (E_RNA) where: Base-Base interactions energy: -279.784 where: short stacking energy: -113.952 Base-Backbone interact. energy: -2.386 local terms energy: -120.564554 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -28.488 flat angles C4'-P-C4' energy: -25.124 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: -21.210 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -363.674497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.674497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.693088 (E_RNA) where: Base-Base interactions energy: -250.616 where: short stacking energy: -99.837 Base-Backbone interact. energy: -1.247 local terms energy: -111.830089 where: bonds (distance) C4'-P energy: -25.396 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -23.241 flat angles P-C4'-P energy: -15.418 tors. eta vs tors. theta energy: -21.137 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -346.541397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.541397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.084083 (E_RNA) where: Base-Base interactions energy: -233.638 where: short stacking energy: -96.302 Base-Backbone interact. energy: -0.841 local terms energy: -112.605427 where: bonds (distance) C4'-P energy: -18.970 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -26.989 flat angles P-C4'-P energy: -17.906 tors. eta vs tors. theta energy: -19.966 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -359.330234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.330234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.604196 (E_RNA) where: Base-Base interactions energy: -254.740 where: short stacking energy: -101.784 Base-Backbone interact. energy: -0.984 local terms energy: -110.880549 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -21.555 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -23.768 Dist. restrs. and SS energy: 7.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -362.149309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.149309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.898942 (E_RNA) where: Base-Base interactions energy: -254.571 where: short stacking energy: -108.630 Base-Backbone interact. energy: -1.591 local terms energy: -106.737044 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -15.916 flat angles C4'-P-C4' energy: -26.519 flat angles P-C4'-P energy: -16.233 tors. eta vs tors. theta energy: -23.307 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -336.978895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.978895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.253516 (E_RNA) where: Base-Base interactions energy: -232.334 where: short stacking energy: -92.610 Base-Backbone interact. energy: -1.107 local terms energy: -103.813279 where: bonds (distance) C4'-P energy: -23.640 bonds (distance) P-C4' energy: -20.945 flat angles C4'-P-C4' energy: -23.627 flat angles P-C4'-P energy: -13.921 tors. eta vs tors. theta energy: -21.680 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -326.567706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.567706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.765216 (E_RNA) where: Base-Base interactions energy: -227.973 where: short stacking energy: -83.211 Base-Backbone interact. energy: -0.451 local terms energy: -98.341205 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -21.036 flat angles P-C4'-P energy: -11.424 tors. eta vs tors. theta energy: -18.733 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -315.910483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.910483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.995650 (E_RNA) where: Base-Base interactions energy: -230.186 where: short stacking energy: -92.901 Base-Backbone interact. energy: -0.606 local terms energy: -85.204254 where: bonds (distance) C4'-P energy: -14.820 bonds (distance) P-C4' energy: -24.911 flat angles C4'-P-C4' energy: -18.435 flat angles P-C4'-P energy: -8.664 tors. eta vs tors. theta energy: -18.374 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -278.711414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.711414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.156231 (E_RNA) where: Base-Base interactions energy: -185.144 where: short stacking energy: -67.096 Base-Backbone interact. energy: -0.626 local terms energy: -93.386720 where: bonds (distance) C4'-P energy: -20.162 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -23.206 flat angles P-C4'-P energy: -15.793 tors. eta vs tors. theta energy: -12.257 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -302.099454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.099454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.550010 (E_RNA) where: Base-Base interactions energy: -212.441 where: short stacking energy: -84.778 Base-Backbone interact. energy: -0.191 local terms energy: -89.917839 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -18.303 flat angles C4'-P-C4' energy: -22.604 flat angles P-C4'-P energy: -10.499 tors. eta vs tors. theta energy: -17.369 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -377.517917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.517917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.861739 (E_RNA) where: Base-Base interactions energy: -262.896 where: short stacking energy: -108.201 Base-Backbone interact. energy: -0.822 local terms energy: -114.143279 where: bonds (distance) C4'-P energy: -22.659 bonds (distance) P-C4' energy: -30.568 flat angles C4'-P-C4' energy: -25.118 flat angles P-C4'-P energy: -13.247 tors. eta vs tors. theta energy: -22.551 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -386.685823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.685823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.742238 (E_RNA) where: Base-Base interactions energy: -267.744 where: short stacking energy: -104.125 Base-Backbone interact. energy: -2.009 local terms energy: -116.989198 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -24.314 flat angles P-C4'-P energy: -18.283 tors. eta vs tors. theta energy: -22.889 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -365.608386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.608386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.752219 (E_RNA) where: Base-Base interactions energy: -261.271 where: short stacking energy: -108.877 Base-Backbone interact. energy: -1.644 local terms energy: -109.837690 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -21.869 flat angles P-C4'-P energy: -15.456 tors. eta vs tors. theta energy: -23.657 Dist. restrs. and SS energy: 7.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -347.557312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.557312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.747953 (E_RNA) where: Base-Base interactions energy: -240.398 where: short stacking energy: -98.578 Base-Backbone interact. energy: -1.299 local terms energy: -106.050365 where: bonds (distance) C4'-P energy: -18.644 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -19.598 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: -23.083 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -356.632917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.632917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.803693 (E_RNA) where: Base-Base interactions energy: -240.453 where: short stacking energy: -96.877 Base-Backbone interact. energy: -0.903 local terms energy: -115.447281 where: bonds (distance) C4'-P energy: -21.027 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -26.237 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: -23.602 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -364.879553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.879553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.034818 (E_RNA) where: Base-Base interactions energy: -268.112 where: short stacking energy: -111.773 Base-Backbone interact. energy: -1.402 local terms energy: -95.520004 where: bonds (distance) C4'-P energy: -17.298 bonds (distance) P-C4' energy: -21.777 flat angles C4'-P-C4' energy: -20.342 flat angles P-C4'-P energy: -14.209 tors. eta vs tors. theta energy: -21.893 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -308.012523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.012523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.265109 (E_RNA) where: Base-Base interactions energy: -212.776 where: short stacking energy: -83.450 Base-Backbone interact. energy: -0.460 local terms energy: -95.029431 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -21.574 flat angles P-C4'-P energy: -12.166 tors. eta vs tors. theta energy: -13.927 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -333.585956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.585956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.593149 (E_RNA) where: Base-Base interactions energy: -231.431 where: short stacking energy: -90.516 Base-Backbone interact. energy: 0.168 local terms energy: -102.330395 where: bonds (distance) C4'-P energy: -22.892 bonds (distance) P-C4' energy: -30.677 flat angles C4'-P-C4' energy: -21.098 flat angles P-C4'-P energy: -12.623 tors. eta vs tors. theta energy: -15.041 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -313.168478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.168478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.457619 (E_RNA) where: Base-Base interactions energy: -221.444 where: short stacking energy: -84.012 Base-Backbone interact. energy: -0.455 local terms energy: -91.558802 where: bonds (distance) C4'-P energy: -20.560 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -20.929 flat angles P-C4'-P energy: -12.504 tors. eta vs tors. theta energy: -12.579 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -284.435928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.435928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.987828 (E_RNA) where: Base-Base interactions energy: -197.747 where: short stacking energy: -78.600 Base-Backbone interact. energy: 0.511 local terms energy: -87.751503 where: bonds (distance) C4'-P energy: -17.795 bonds (distance) P-C4' energy: -23.133 flat angles C4'-P-C4' energy: -23.225 flat angles P-C4'-P energy: -8.352 tors. eta vs tors. theta energy: -15.247 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -385.165515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.165515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.490384 (E_RNA) where: Base-Base interactions energy: -266.573 where: short stacking energy: -102.816 Base-Backbone interact. energy: -1.199 local terms energy: -117.718433 where: bonds (distance) C4'-P energy: -25.077 bonds (distance) P-C4' energy: -25.304 flat angles C4'-P-C4' energy: -28.427 flat angles P-C4'-P energy: -17.895 tors. eta vs tors. theta energy: -21.016 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -392.616018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.616018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.762761 (E_RNA) where: Base-Base interactions energy: -277.737 where: short stacking energy: -109.085 Base-Backbone interact. energy: -1.723 local terms energy: -113.302549 where: bonds (distance) C4'-P energy: -16.973 bonds (distance) P-C4' energy: -27.147 flat angles C4'-P-C4' energy: -30.151 flat angles P-C4'-P energy: -17.029 tors. eta vs tors. theta energy: -22.002 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -363.656248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.656248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.172513 (E_RNA) where: Base-Base interactions energy: -261.521 where: short stacking energy: -100.184 Base-Backbone interact. energy: -1.769 local terms energy: -108.882189 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -28.787 flat angles C4'-P-C4' energy: -22.867 flat angles P-C4'-P energy: -16.397 tors. eta vs tors. theta energy: -17.947 Dist. restrs. and SS energy: 8.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -375.151680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.151680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.407271 (E_RNA) where: Base-Base interactions energy: -255.391 where: short stacking energy: -106.958 Base-Backbone interact. energy: -0.668 local terms energy: -119.347973 where: bonds (distance) C4'-P energy: -24.862 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -25.724 flat angles P-C4'-P energy: -14.464 tors. eta vs tors. theta energy: -26.229 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -342.719516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.719516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.922018 (E_RNA) where: Base-Base interactions energy: -232.190 where: short stacking energy: -98.436 Base-Backbone interact. energy: -0.203 local terms energy: -110.529630 where: bonds (distance) C4'-P energy: -21.203 bonds (distance) P-C4' energy: -29.074 flat angles C4'-P-C4' energy: -25.382 flat angles P-C4'-P energy: -12.367 tors. eta vs tors. theta energy: -22.504 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -368.916085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.916085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.082635 (E_RNA) where: Base-Base interactions energy: -259.268 where: short stacking energy: -107.304 Base-Backbone interact. energy: -0.846 local terms energy: -108.968832 where: bonds (distance) C4'-P energy: -22.680 bonds (distance) P-C4' energy: -25.073 flat angles C4'-P-C4' energy: -24.623 flat angles P-C4'-P energy: -14.078 tors. eta vs tors. theta energy: -22.516 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -327.841086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.841086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.453796 (E_RNA) where: Base-Base interactions energy: -216.310 where: short stacking energy: -90.837 Base-Backbone interact. energy: -0.286 local terms energy: -111.858224 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -22.498 flat angles P-C4'-P energy: -17.065 tors. eta vs tors. theta energy: -23.522 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -313.010227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.010227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.060547 (E_RNA) where: Base-Base interactions energy: -220.953 where: short stacking energy: -84.044 Base-Backbone interact. energy: -1.362 local terms energy: -90.976728 where: bonds (distance) C4'-P energy: -20.808 bonds (distance) P-C4' energy: -17.691 flat angles C4'-P-C4' energy: -19.953 flat angles P-C4'-P energy: -12.812 tors. eta vs tors. theta energy: -19.713 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -310.997821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.997821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.053418 (E_RNA) where: Base-Base interactions energy: -216.998 where: short stacking energy: -88.624 Base-Backbone interact. energy: 0.935 local terms energy: -94.990204 where: bonds (distance) C4'-P energy: -17.956 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -25.202 flat angles P-C4'-P energy: -6.288 tors. eta vs tors. theta energy: -18.703 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -281.230735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.230735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.016973 (E_RNA) where: Base-Base interactions energy: -196.101 where: short stacking energy: -69.260 Base-Backbone interact. energy: -0.911 local terms energy: -85.005526 where: bonds (distance) C4'-P energy: -16.158 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -16.975 flat angles P-C4'-P energy: -17.532 tors. eta vs tors. theta energy: -9.254 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -396.099099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.099099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.274561 (E_RNA) where: Base-Base interactions energy: -272.166 where: short stacking energy: -111.558 Base-Backbone interact. energy: -1.250 local terms energy: -122.858382 where: bonds (distance) C4'-P energy: -27.574 bonds (distance) P-C4' energy: -28.327 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -18.714 tors. eta vs tors. theta energy: -19.715 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -400.282548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.282548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.392999 (E_RNA) where: Base-Base interactions energy: -280.953 where: short stacking energy: -118.766 Base-Backbone interact. energy: -0.975 local terms energy: -118.465498 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -26.471 flat angles P-C4'-P energy: -13.805 tors. eta vs tors. theta energy: -29.186 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -368.070996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.070996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.140824 (E_RNA) where: Base-Base interactions energy: -253.620 where: short stacking energy: -98.747 Base-Backbone interact. energy: -0.786 local terms energy: -113.734369 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -25.847 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: -21.138 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -340.389429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.389429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.623900 (E_RNA) where: Base-Base interactions energy: -243.772 where: short stacking energy: -95.670 Base-Backbone interact. energy: -2.712 local terms energy: -101.139407 where: bonds (distance) C4'-P energy: -20.636 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -17.103 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -18.856 Dist. restrs. and SS energy: 7.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -380.743645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.743645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.743645 (E_RNA) where: Base-Base interactions energy: -266.695 where: short stacking energy: -100.453 Base-Backbone interact. energy: -1.228 local terms energy: -112.820953 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -27.319 flat angles C4'-P-C4' energy: -24.214 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -18.291 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -319.387740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.387740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.475752 (E_RNA) where: Base-Base interactions energy: -223.273 where: short stacking energy: -90.000 Base-Backbone interact. energy: -0.583 local terms energy: -95.619766 where: bonds (distance) C4'-P energy: -16.572 bonds (distance) P-C4' energy: -16.354 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -14.117 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -323.435751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.435751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.601073 (E_RNA) where: Base-Base interactions energy: -233.149 where: short stacking energy: -101.954 Base-Backbone interact. energy: 0.330 local terms energy: -90.781651 where: bonds (distance) C4'-P energy: -25.723 bonds (distance) P-C4' energy: -23.233 flat angles C4'-P-C4' energy: -11.917 flat angles P-C4'-P energy: -15.612 tors. eta vs tors. theta energy: -14.297 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -312.160238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.160238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.582534 (E_RNA) where: Base-Base interactions energy: -218.822 where: short stacking energy: -87.738 Base-Backbone interact. energy: -0.427 local terms energy: -93.333649 where: bonds (distance) C4'-P energy: -20.830 bonds (distance) P-C4' energy: -20.850 flat angles C4'-P-C4' energy: -23.791 flat angles P-C4'-P energy: -13.285 tors. eta vs tors. theta energy: -14.579 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -294.841666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.841666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.064774 (E_RNA) where: Base-Base interactions energy: -207.213 where: short stacking energy: -73.952 Base-Backbone interact. energy: -0.784 local terms energy: -87.066901 where: bonds (distance) C4'-P energy: -20.270 bonds (distance) P-C4' energy: -24.140 flat angles C4'-P-C4' energy: -16.095 flat angles P-C4'-P energy: -8.484 tors. eta vs tors. theta energy: -18.078 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -299.988414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.988414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.112189 (E_RNA) where: Base-Base interactions energy: -220.609 where: short stacking energy: -93.094 Base-Backbone interact. energy: -0.258 local terms energy: -79.245835 where: bonds (distance) C4'-P energy: -16.539 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -13.450 flat angles P-C4'-P energy: -4.758 tors. eta vs tors. theta energy: -20.175 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -392.384233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.384233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.707770 (E_RNA) where: Base-Base interactions energy: -275.557 where: short stacking energy: -110.820 Base-Backbone interact. energy: -1.681 local terms energy: -115.470004 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -26.013 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -17.747 tors. eta vs tors. theta energy: -21.559 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -374.058654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.058654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.063511 (E_RNA) where: Base-Base interactions energy: -255.111 where: short stacking energy: -98.110 Base-Backbone interact. energy: -1.020 local terms energy: -117.932070 where: bonds (distance) C4'-P energy: -25.023 bonds (distance) P-C4' energy: -19.322 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -25.359 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -358.405586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.405586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.511019 (E_RNA) where: Base-Base interactions energy: -254.272 where: short stacking energy: -102.227 Base-Backbone interact. energy: -0.736 local terms energy: -103.502796 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -17.239 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -15.767 tors. eta vs tors. theta energy: -20.779 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -385.028259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.028259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.130351 (E_RNA) where: Base-Base interactions energy: -267.660 where: short stacking energy: -114.399 Base-Backbone interact. energy: -0.854 local terms energy: -116.616404 where: bonds (distance) C4'-P energy: -18.639 bonds (distance) P-C4' energy: -23.530 flat angles C4'-P-C4' energy: -25.330 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -28.611 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -321.780031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.780031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.441151 (E_RNA) where: Base-Base interactions energy: -231.955 where: short stacking energy: -94.490 Base-Backbone interact. energy: -1.399 local terms energy: -98.086461 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -23.205 flat angles P-C4'-P energy: -12.018 tors. eta vs tors. theta energy: -16.054 Dist. restrs. and SS energy: 9.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -341.211726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.211726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.408265 (E_RNA) where: Base-Base interactions energy: -231.204 where: short stacking energy: -98.967 Base-Backbone interact. energy: 3.154 local terms energy: -113.358249 where: bonds (distance) C4'-P energy: -23.338 bonds (distance) P-C4' energy: -25.485 flat angles C4'-P-C4' energy: -25.659 flat angles P-C4'-P energy: -13.397 tors. eta vs tors. theta energy: -25.480 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -326.521654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.521654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.587321 (E_RNA) where: Base-Base interactions energy: -229.442 where: short stacking energy: -86.436 Base-Backbone interact. energy: 0.380 local terms energy: -97.524746 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -21.767 flat angles P-C4'-P energy: -13.369 tors. eta vs tors. theta energy: -18.013 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -314.508910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.508910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.762128 (E_RNA) where: Base-Base interactions energy: -219.153 where: short stacking energy: -88.113 Base-Backbone interact. energy: 0.507 local terms energy: -96.116915 where: bonds (distance) C4'-P energy: -20.531 bonds (distance) P-C4' energy: -17.983 flat angles C4'-P-C4' energy: -16.977 flat angles P-C4'-P energy: -17.792 tors. eta vs tors. theta energy: -22.834 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -295.770810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.770810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.770810 (E_RNA) where: Base-Base interactions energy: -213.452 where: short stacking energy: -82.314 Base-Backbone interact. energy: -0.124 local terms energy: -82.195013 where: bonds (distance) C4'-P energy: -19.079 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -16.566 flat angles P-C4'-P energy: -7.981 tors. eta vs tors. theta energy: -14.519 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -304.356410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.356410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.503383 (E_RNA) where: Base-Base interactions energy: -209.857 where: short stacking energy: -83.476 Base-Backbone interact. energy: -0.267 local terms energy: -94.379969 where: bonds (distance) C4'-P energy: -18.202 bonds (distance) P-C4' energy: -17.994 flat angles C4'-P-C4' energy: -28.238 flat angles P-C4'-P energy: -15.811 tors. eta vs tors. theta energy: -14.134 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -402.502845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.502845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.948053 (E_RNA) where: Base-Base interactions energy: -279.781 where: short stacking energy: -105.588 Base-Backbone interact. energy: -1.193 local terms energy: -121.974971 where: bonds (distance) C4'-P energy: -26.456 bonds (distance) P-C4' energy: -29.406 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -16.020 tors. eta vs tors. theta energy: -21.222 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -361.695233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.695233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.759119 (E_RNA) where: Base-Base interactions energy: -248.697 where: short stacking energy: -105.482 Base-Backbone interact. energy: -1.469 local terms energy: -111.592685 where: bonds (distance) C4'-P energy: -22.661 bonds (distance) P-C4' energy: -24.076 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -14.779 tors. eta vs tors. theta energy: -22.248 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -384.064382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.064382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.284626 (E_RNA) where: Base-Base interactions energy: -267.516 where: short stacking energy: -110.344 Base-Backbone interact. energy: -1.372 local terms energy: -115.396121 where: bonds (distance) C4'-P energy: -26.418 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -27.536 flat angles P-C4'-P energy: -10.332 tors. eta vs tors. theta energy: -27.186 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -366.693828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.693828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.746483 (E_RNA) where: Base-Base interactions energy: -252.860 where: short stacking energy: -96.593 Base-Backbone interact. energy: -0.867 local terms energy: -113.019971 where: bonds (distance) C4'-P energy: -29.246 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -25.845 flat angles P-C4'-P energy: -13.771 tors. eta vs tors. theta energy: -18.155 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -344.861002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.861002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.032930 (E_RNA) where: Base-Base interactions energy: -234.346 where: short stacking energy: -95.005 Base-Backbone interact. energy: 1.158 local terms energy: -111.844642 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -17.751 flat angles P-C4'-P energy: -14.247 tors. eta vs tors. theta energy: -26.730 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -302.968679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.968679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.381607 (E_RNA) where: Base-Base interactions energy: -210.154 where: short stacking energy: -82.311 Base-Backbone interact. energy: -0.933 local terms energy: -98.294743 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -20.159 flat angles P-C4'-P energy: -12.792 tors. eta vs tors. theta energy: -18.095 Dist. restrs. and SS energy: 6.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -306.989454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.989454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.138799 (E_RNA) where: Base-Base interactions energy: -203.576 where: short stacking energy: -82.967 Base-Backbone interact. energy: -1.440 local terms energy: -102.122608 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -23.423 flat angles C4'-P-C4' energy: -22.938 flat angles P-C4'-P energy: -14.468 tors. eta vs tors. theta energy: -15.866 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -312.727547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.727547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.071643 (E_RNA) where: Base-Base interactions energy: -213.525 where: short stacking energy: -79.218 Base-Backbone interact. energy: 1.439 local terms energy: -100.984912 where: bonds (distance) C4'-P energy: -28.591 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -19.081 flat angles P-C4'-P energy: -13.522 tors. eta vs tors. theta energy: -13.606 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -311.734298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.734298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.811906 (E_RNA) where: Base-Base interactions energy: -218.108 where: short stacking energy: -89.449 Base-Backbone interact. energy: 1.491 local terms energy: -95.195489 where: bonds (distance) C4'-P energy: -14.501 bonds (distance) P-C4' energy: -24.474 flat angles C4'-P-C4' energy: -15.902 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -15.796 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -290.986617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.986617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.128965 (E_RNA) where: Base-Base interactions energy: -195.245 where: short stacking energy: -75.098 Base-Backbone interact. energy: -1.237 local terms energy: -94.646905 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -23.342 flat angles C4'-P-C4' energy: -21.491 flat angles P-C4'-P energy: -16.326 tors. eta vs tors. theta energy: -13.315 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -396.393594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.393594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.476513 (E_RNA) where: Base-Base interactions energy: -274.844 where: short stacking energy: -107.075 Base-Backbone interact. energy: -1.118 local terms energy: -120.513848 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -21.635 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -397.019173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.019173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.036926 (E_RNA) where: Base-Base interactions energy: -275.419 where: short stacking energy: -114.979 Base-Backbone interact. energy: -0.345 local terms energy: -121.272624 where: bonds (distance) C4'-P energy: -24.737 bonds (distance) P-C4' energy: -29.919 flat angles C4'-P-C4' energy: -23.961 flat angles P-C4'-P energy: -10.606 tors. eta vs tors. theta energy: -32.050 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -368.339487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.339487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.441774 (E_RNA) where: Base-Base interactions energy: -250.643 where: short stacking energy: -103.232 Base-Backbone interact. energy: -0.567 local terms energy: -117.231218 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -30.178 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -8.114 tors. eta vs tors. theta energy: -26.977 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -360.784665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.784665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.049008 (E_RNA) where: Base-Base interactions energy: -248.652 where: short stacking energy: -91.098 Base-Backbone interact. energy: -1.165 local terms energy: -111.232428 where: bonds (distance) C4'-P energy: -20.191 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -25.502 flat angles P-C4'-P energy: -17.835 tors. eta vs tors. theta energy: -20.820 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -341.649434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.649434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.725479 (E_RNA) where: Base-Base interactions energy: -243.232 where: short stacking energy: -101.158 Base-Backbone interact. energy: 1.186 local terms energy: -99.679810 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -21.967 flat angles C4'-P-C4' energy: -20.568 flat angles P-C4'-P energy: -13.916 tors. eta vs tors. theta energy: -20.279 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -323.624053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.624053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.962293 (E_RNA) where: Base-Base interactions energy: -221.393 where: short stacking energy: -96.601 Base-Backbone interact. energy: 1.085 local terms energy: -103.654334 where: bonds (distance) C4'-P energy: -23.152 bonds (distance) P-C4' energy: -28.340 flat angles C4'-P-C4' energy: -21.518 flat angles P-C4'-P energy: -13.237 tors. eta vs tors. theta energy: -17.407 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -328.432788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.432788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.540693 (E_RNA) where: Base-Base interactions energy: -228.361 where: short stacking energy: -92.584 Base-Backbone interact. energy: -1.111 local terms energy: -105.068219 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -18.878 flat angles P-C4'-P energy: -15.085 tors. eta vs tors. theta energy: -20.799 Dist. restrs. and SS energy: 6.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -321.985170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.985170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.076321 (E_RNA) where: Base-Base interactions energy: -221.175 where: short stacking energy: -86.496 Base-Backbone interact. energy: -0.183 local terms energy: -100.718404 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -21.237 flat angles P-C4'-P energy: -14.257 tors. eta vs tors. theta energy: -17.065 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -300.917523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.917523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.342180 (E_RNA) where: Base-Base interactions energy: -209.571 where: short stacking energy: -87.473 Base-Backbone interact. energy: -1.081 local terms energy: -90.690032 where: bonds (distance) C4'-P energy: -14.432 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -14.727 flat angles P-C4'-P energy: -16.097 tors. eta vs tors. theta energy: -17.330 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -300.747896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.747896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.183358 (E_RNA) where: Base-Base interactions energy: -210.655 where: short stacking energy: -94.060 Base-Backbone interact. energy: -0.250 local terms energy: -90.278044 where: bonds (distance) C4'-P energy: -18.435 bonds (distance) P-C4' energy: -16.414 flat angles C4'-P-C4' energy: -23.308 flat angles P-C4'-P energy: -15.592 tors. eta vs tors. theta energy: -16.529 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -413.901340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.901340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.292589 (E_RNA) where: Base-Base interactions energy: -278.762 where: short stacking energy: -121.565 Base-Backbone interact. energy: -1.554 local terms energy: -133.976696 where: bonds (distance) C4'-P energy: -24.353 bonds (distance) P-C4' energy: -23.808 flat angles C4'-P-C4' energy: -27.418 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -34.789 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -410.227340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.227340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.615757 (E_RNA) where: Base-Base interactions energy: -289.664 where: short stacking energy: -112.708 Base-Backbone interact. energy: -1.631 local terms energy: -119.320275 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -27.918 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -20.877 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -372.908383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.908383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.959683 (E_RNA) where: Base-Base interactions energy: -257.330 where: short stacking energy: -101.796 Base-Backbone interact. energy: -0.827 local terms energy: -114.802490 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -22.503 flat angles C4'-P-C4' energy: -20.738 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -25.214 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -379.660263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.660263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.733065 (E_RNA) where: Base-Base interactions energy: -262.475 where: short stacking energy: -108.720 Base-Backbone interact. energy: -1.285 local terms energy: -115.973162 where: bonds (distance) C4'-P energy: -20.171 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -27.246 flat angles P-C4'-P energy: -18.447 tors. eta vs tors. theta energy: -23.570 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -333.684275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.684275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.995293 (E_RNA) where: Base-Base interactions energy: -224.541 where: short stacking energy: -107.323 Base-Backbone interact. energy: -1.433 local terms energy: -108.021096 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -16.242 flat angles C4'-P-C4' energy: -25.483 flat angles P-C4'-P energy: -17.479 tors. eta vs tors. theta energy: -24.790 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -347.960298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.960298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.176082 (E_RNA) where: Base-Base interactions energy: -236.217 where: short stacking energy: -102.694 Base-Backbone interact. energy: -1.205 local terms energy: -110.753663 where: bonds (distance) C4'-P energy: -21.007 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -22.943 flat angles P-C4'-P energy: -13.681 tors. eta vs tors. theta energy: -26.031 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -341.301662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.301662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.393742 (E_RNA) where: Base-Base interactions energy: -238.649 where: short stacking energy: -104.966 Base-Backbone interact. energy: -0.466 local terms energy: -102.278331 where: bonds (distance) C4'-P energy: -20.651 bonds (distance) P-C4' energy: -22.487 flat angles C4'-P-C4' energy: -18.233 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -23.362 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -321.388258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.388258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.772353 (E_RNA) where: Base-Base interactions energy: -235.496 where: short stacking energy: -96.685 Base-Backbone interact. energy: 1.145 local terms energy: -94.421356 where: bonds (distance) C4'-P energy: -23.620 bonds (distance) P-C4' energy: -12.409 flat angles C4'-P-C4' energy: -20.266 flat angles P-C4'-P energy: -16.988 tors. eta vs tors. theta energy: -21.138 Dist. restrs. and SS energy: 7.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -296.685702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.685702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.820965 (E_RNA) where: Base-Base interactions energy: -200.870 where: short stacking energy: -76.770 Base-Backbone interact. energy: 0.038 local terms energy: -95.988782 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -21.223 flat angles C4'-P-C4' energy: -22.906 flat angles P-C4'-P energy: -11.426 tors. eta vs tors. theta energy: -18.779 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -300.741728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.741728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.057662 (E_RNA) where: Base-Base interactions energy: -206.618 where: short stacking energy: -75.968 Base-Backbone interact. energy: 0.898 local terms energy: -95.337161 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -23.267 flat angles C4'-P-C4' energy: -16.292 flat angles P-C4'-P energy: -16.394 tors. eta vs tors. theta energy: -16.469 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -421.382407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.382407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.509768 (E_RNA) where: Base-Base interactions energy: -273.099 where: short stacking energy: -118.425 Base-Backbone interact. energy: -0.719 local terms energy: -147.692457 where: bonds (distance) C4'-P energy: -30.325 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -35.578 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -379.695521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.695521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.989099 (E_RNA) where: Base-Base interactions energy: -265.001 where: short stacking energy: -106.254 Base-Backbone interact. energy: -0.770 local terms energy: -114.218435 where: bonds (distance) C4'-P energy: -23.793 bonds (distance) P-C4' energy: -28.312 flat angles C4'-P-C4' energy: -18.582 flat angles P-C4'-P energy: -17.570 tors. eta vs tors. theta energy: -25.962 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -392.551378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.551378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.975206 (E_RNA) where: Base-Base interactions energy: -277.898 where: short stacking energy: -108.975 Base-Backbone interact. energy: -1.747 local terms energy: -113.329751 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -23.130 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -16.778 tors. eta vs tors. theta energy: -17.532 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -340.634657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.634657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.831078 (E_RNA) where: Base-Base interactions energy: -226.896 where: short stacking energy: -100.053 Base-Backbone interact. energy: -0.356 local terms energy: -113.578978 where: bonds (distance) C4'-P energy: -21.239 bonds (distance) P-C4' energy: -27.777 flat angles C4'-P-C4' energy: -22.215 flat angles P-C4'-P energy: -16.020 tors. eta vs tors. theta energy: -26.328 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -355.383655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.383655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.443747 (E_RNA) where: Base-Base interactions energy: -250.419 where: short stacking energy: -101.967 Base-Backbone interact. energy: -0.676 local terms energy: -104.348557 where: bonds (distance) C4'-P energy: -17.755 bonds (distance) P-C4' energy: -18.596 flat angles C4'-P-C4' energy: -29.441 flat angles P-C4'-P energy: -16.068 tors. eta vs tors. theta energy: -22.488 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -337.038921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.038921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.203534 (E_RNA) where: Base-Base interactions energy: -233.853 where: short stacking energy: -97.125 Base-Backbone interact. energy: -0.459 local terms energy: -102.890831 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -24.015 flat angles P-C4'-P energy: -13.700 tors. eta vs tors. theta energy: -18.476 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -326.607483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.607483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.920992 (E_RNA) where: Base-Base interactions energy: -224.675 where: short stacking energy: -97.518 Base-Backbone interact. energy: -0.119 local terms energy: -102.321348 where: bonds (distance) C4'-P energy: -18.524 bonds (distance) P-C4' energy: -21.702 flat angles C4'-P-C4' energy: -24.154 flat angles P-C4'-P energy: -12.460 tors. eta vs tors. theta energy: -25.481 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -314.269760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.269760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.005094 (E_RNA) where: Base-Base interactions energy: -213.950 where: short stacking energy: -99.056 Base-Backbone interact. energy: -0.104 local terms energy: -100.950898 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -15.302 flat angles C4'-P-C4' energy: -24.530 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -21.162 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -302.078911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.078911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.782267 (E_RNA) where: Base-Base interactions energy: -221.411 where: short stacking energy: -83.072 Base-Backbone interact. energy: -0.813 local terms energy: -87.727307 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -18.304 flat angles C4'-P-C4' energy: -23.072 flat angles P-C4'-P energy: -7.493 tors. eta vs tors. theta energy: -18.370 Dist. restrs. and SS energy: 7.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -299.549861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.549861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.682137 (E_RNA) where: Base-Base interactions energy: -211.380 where: short stacking energy: -71.589 Base-Backbone interact. energy: 0.691 local terms energy: -88.992825 where: bonds (distance) C4'-P energy: -21.992 bonds (distance) P-C4' energy: -19.296 flat angles C4'-P-C4' energy: -20.388 flat angles P-C4'-P energy: -13.293 tors. eta vs tors. theta energy: -14.024 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -384.274587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.274587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.336242 (E_RNA) where: Base-Base interactions energy: -260.744 where: short stacking energy: -105.788 Base-Backbone interact. energy: -2.546 local terms energy: -121.046252 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -25.002 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -23.364 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -414.869649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.869649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.896169 (E_RNA) where: Base-Base interactions energy: -279.665 where: short stacking energy: -121.577 Base-Backbone interact. energy: -1.583 local terms energy: -133.648065 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -16.971 tors. eta vs tors. theta energy: -33.950 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -381.532135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.532135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.674690 (E_RNA) where: Base-Base interactions energy: -276.705 where: short stacking energy: -111.597 Base-Backbone interact. energy: -3.012 local terms energy: -101.957712 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -20.840 flat angles C4'-P-C4' energy: -19.080 flat angles P-C4'-P energy: -15.361 tors. eta vs tors. theta energy: -23.861 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -347.343180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.343180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.473154 (E_RNA) where: Base-Base interactions energy: -232.132 where: short stacking energy: -99.455 Base-Backbone interact. energy: -1.256 local terms energy: -114.084816 where: bonds (distance) C4'-P energy: -23.363 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -14.886 tors. eta vs tors. theta energy: -19.058 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -336.334641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.334641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.486441 (E_RNA) where: Base-Base interactions energy: -231.914 where: short stacking energy: -95.628 Base-Backbone interact. energy: 0.657 local terms energy: -105.229890 where: bonds (distance) C4'-P energy: -24.084 bonds (distance) P-C4' energy: -25.521 flat angles C4'-P-C4' energy: -19.397 flat angles P-C4'-P energy: -15.696 tors. eta vs tors. theta energy: -20.532 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -363.575433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.575433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.761707 (E_RNA) where: Base-Base interactions energy: -247.518 where: short stacking energy: -97.758 Base-Backbone interact. energy: 0.060 local terms energy: -116.303454 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -26.227 flat angles P-C4'-P energy: -17.934 tors. eta vs tors. theta energy: -27.076 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -347.167253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.167253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.229375 (E_RNA) where: Base-Base interactions energy: -233.072 where: short stacking energy: -99.625 Base-Backbone interact. energy: -0.255 local terms energy: -113.901598 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -14.832 tors. eta vs tors. theta energy: -23.139 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -314.785950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.785950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.267482 (E_RNA) where: Base-Base interactions energy: -207.553 where: short stacking energy: -87.912 Base-Backbone interact. energy: -1.185 local terms energy: -106.529449 where: bonds (distance) C4'-P energy: -25.285 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -19.185 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -16.869 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -315.228433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.228433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.951731 (E_RNA) where: Base-Base interactions energy: -231.426 where: short stacking energy: -80.963 Base-Backbone interact. energy: 0.990 local terms energy: -96.515878 where: bonds (distance) C4'-P energy: -20.648 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -16.829 flat angles P-C4'-P energy: -16.843 tors. eta vs tors. theta energy: -16.959 Dist. restrs. and SS energy: 11.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -302.002998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.002998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.048870 (E_RNA) where: Base-Base interactions energy: -217.384 where: short stacking energy: -88.047 Base-Backbone interact. energy: -1.105 local terms energy: -83.559230 where: bonds (distance) C4'-P energy: -9.176 bonds (distance) P-C4' energy: -19.340 flat angles C4'-P-C4' energy: -22.708 flat angles P-C4'-P energy: -13.800 tors. eta vs tors. theta energy: -18.535 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -398.021584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.021584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.023399 (E_RNA) where: Base-Base interactions energy: -273.468 where: short stacking energy: -111.526 Base-Backbone interact. energy: -0.910 local terms energy: -123.644879 where: bonds (distance) C4'-P energy: -27.500 bonds (distance) P-C4' energy: -28.204 flat angles C4'-P-C4' energy: -23.095 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -27.948 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -407.624603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.624603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.884739 (E_RNA) where: Base-Base interactions energy: -276.847 where: short stacking energy: -120.803 Base-Backbone interact. energy: -2.451 local terms energy: -128.587515 where: bonds (distance) C4'-P energy: -28.754 bonds (distance) P-C4' energy: -23.467 flat angles C4'-P-C4' energy: -27.036 flat angles P-C4'-P energy: -16.188 tors. eta vs tors. theta energy: -33.143 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -367.253081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.253081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.612556 (E_RNA) where: Base-Base interactions energy: -266.256 where: short stacking energy: -101.607 Base-Backbone interact. energy: -2.512 local terms energy: -98.843888 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -20.636 flat angles P-C4'-P energy: -12.995 tors. eta vs tors. theta energy: -21.565 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -343.300340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.300340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.464158 (E_RNA) where: Base-Base interactions energy: -233.581 where: short stacking energy: -100.059 Base-Backbone interact. energy: -0.343 local terms energy: -109.539933 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -25.475 flat angles P-C4'-P energy: -12.738 tors. eta vs tors. theta energy: -19.557 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -352.934194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.934194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.201253 (E_RNA) where: Base-Base interactions energy: -242.522 where: short stacking energy: -105.341 Base-Backbone interact. energy: -0.385 local terms energy: -110.293720 where: bonds (distance) C4'-P energy: -18.084 bonds (distance) P-C4' energy: -23.480 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -20.393 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -322.863235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.863235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.992455 (E_RNA) where: Base-Base interactions energy: -225.079 where: short stacking energy: -86.926 Base-Backbone interact. energy: -0.289 local terms energy: -98.692114 where: bonds (distance) C4'-P energy: -26.104 bonds (distance) P-C4' energy: -21.215 flat angles C4'-P-C4' energy: -17.471 flat angles P-C4'-P energy: -16.544 tors. eta vs tors. theta energy: -17.359 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.067 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -344.750154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.750154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.120453 (E_RNA) where: Base-Base interactions energy: -228.346 where: short stacking energy: -92.823 Base-Backbone interact. energy: -0.194 local terms energy: -116.579770 where: bonds (distance) C4'-P energy: -19.840 bonds (distance) P-C4' energy: -29.249 flat angles C4'-P-C4' energy: -23.793 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -23.971 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -312.411349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.411349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.558304 (E_RNA) where: Base-Base interactions energy: -209.647 where: short stacking energy: -83.028 Base-Backbone interact. energy: -1.118 local terms energy: -101.793191 where: bonds (distance) C4'-P energy: -22.846 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -24.085 flat angles P-C4'-P energy: -9.042 tors. eta vs tors. theta energy: -20.949 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -324.603604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.603604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.666510 (E_RNA) where: Base-Base interactions energy: -237.761 where: short stacking energy: -92.150 Base-Backbone interact. energy: -1.093 local terms energy: -92.812926 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -12.885 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -10.188 tors. eta vs tors. theta energy: -16.563 Dist. restrs. and SS energy: 7.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -312.750687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.750687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.866330 (E_RNA) where: Base-Base interactions energy: -217.587 where: short stacking energy: -85.838 Base-Backbone interact. energy: -0.994 local terms energy: -94.285004 where: bonds (distance) C4'-P energy: -7.685 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -25.782 flat angles P-C4'-P energy: -15.878 tors. eta vs tors. theta energy: -20.693 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -404.868026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.868026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.943612 (E_RNA) where: Base-Base interactions energy: -275.666 where: short stacking energy: -122.746 Base-Backbone interact. energy: -2.123 local terms energy: -127.154908 where: bonds (distance) C4'-P energy: -21.371 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -27.984 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -30.939 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -388.995829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.995829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.146411 (E_RNA) where: Base-Base interactions energy: -273.409 where: short stacking energy: -105.259 Base-Backbone interact. energy: -1.072 local terms energy: -114.665953 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -23.471 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -20.933 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -384.535933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.535933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.791018 (E_RNA) where: Base-Base interactions energy: -272.727 where: short stacking energy: -113.433 Base-Backbone interact. energy: 1.046 local terms energy: -113.109252 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -21.272 flat angles C4'-P-C4' energy: -26.517 flat angles P-C4'-P energy: -14.057 tors. eta vs tors. theta energy: -24.379 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -344.079399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.079399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.214581 (E_RNA) where: Base-Base interactions energy: -227.545 where: short stacking energy: -93.154 Base-Backbone interact. energy: -1.362 local terms energy: -115.307675 where: bonds (distance) C4'-P energy: -23.864 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -18.395 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -325.416289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.416289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.452071 (E_RNA) where: Base-Base interactions energy: -226.445 where: short stacking energy: -88.639 Base-Backbone interact. energy: 0.924 local terms energy: -99.931106 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -22.164 flat angles C4'-P-C4' energy: -20.011 flat angles P-C4'-P energy: -18.212 tors. eta vs tors. theta energy: -16.626 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -350.438876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.438876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.570293 (E_RNA) where: Base-Base interactions energy: -246.405 where: short stacking energy: -101.248 Base-Backbone interact. energy: 1.998 local terms energy: -106.162653 where: bonds (distance) C4'-P energy: -19.397 bonds (distance) P-C4' energy: -22.611 flat angles C4'-P-C4' energy: -25.574 flat angles P-C4'-P energy: -19.108 tors. eta vs tors. theta energy: -19.473 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -317.430939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.430939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.560725 (E_RNA) where: Base-Base interactions energy: -227.941 where: short stacking energy: -95.558 Base-Backbone interact. energy: -0.378 local terms energy: -89.241988 where: bonds (distance) C4'-P energy: -13.711 bonds (distance) P-C4' energy: -21.478 flat angles C4'-P-C4' energy: -26.253 flat angles P-C4'-P energy: -8.613 tors. eta vs tors. theta energy: -19.187 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -352.606835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.606835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.750611 (E_RNA) where: Base-Base interactions energy: -243.749 where: short stacking energy: -93.020 Base-Backbone interact. energy: -1.624 local terms energy: -107.378072 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -29.542 flat angles C4'-P-C4' energy: -15.986 flat angles P-C4'-P energy: -11.474 tors. eta vs tors. theta energy: -27.047 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -311.230449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.230449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.288960 (E_RNA) where: Base-Base interactions energy: -222.189 where: short stacking energy: -82.349 Base-Backbone interact. energy: -0.622 local terms energy: -88.477608 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -19.333 flat angles C4'-P-C4' energy: -20.892 flat angles P-C4'-P energy: -12.446 tors. eta vs tors. theta energy: -15.330 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -296.527144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.527144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.180872 (E_RNA) where: Base-Base interactions energy: -211.792 where: short stacking energy: -84.703 Base-Backbone interact. energy: -1.161 local terms energy: -93.227920 where: bonds (distance) C4'-P energy: -18.358 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -21.529 flat angles P-C4'-P energy: -16.165 tors. eta vs tors. theta energy: -18.364 Dist. restrs. and SS energy: 9.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -423.466316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.466316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.504923 (E_RNA) where: Base-Base interactions energy: -284.304 where: short stacking energy: -128.512 Base-Backbone interact. energy: -1.019 local terms energy: -138.182192 where: bonds (distance) C4'-P energy: -28.740 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -34.202 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -392.346298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.346298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.445296 (E_RNA) where: Base-Base interactions energy: -282.550 where: short stacking energy: -109.316 Base-Backbone interact. energy: -1.654 local terms energy: -108.241669 where: bonds (distance) C4'-P energy: -21.799 bonds (distance) P-C4' energy: -26.195 flat angles C4'-P-C4' energy: -26.009 flat angles P-C4'-P energy: -12.025 tors. eta vs tors. theta energy: -22.214 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -385.018926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.018926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.343875 (E_RNA) where: Base-Base interactions energy: -268.120 where: short stacking energy: -110.355 Base-Backbone interact. energy: -0.912 local terms energy: -116.312075 where: bonds (distance) C4'-P energy: -21.533 bonds (distance) P-C4' energy: -22.185 flat angles C4'-P-C4' energy: -25.759 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -28.734 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -335.434909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.434909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.674467 (E_RNA) where: Base-Base interactions energy: -229.324 where: short stacking energy: -97.208 Base-Backbone interact. energy: -0.598 local terms energy: -105.752259 where: bonds (distance) C4'-P energy: -21.926 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -22.216 flat angles P-C4'-P energy: -12.782 tors. eta vs tors. theta energy: -20.147 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -325.740705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.740705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.864184 (E_RNA) where: Base-Base interactions energy: -225.471 where: short stacking energy: -92.761 Base-Backbone interact. energy: 1.371 local terms energy: -101.764442 where: bonds (distance) C4'-P energy: -24.820 bonds (distance) P-C4' energy: -19.304 flat angles C4'-P-C4' energy: -23.667 flat angles P-C4'-P energy: -15.372 tors. eta vs tors. theta energy: -18.601 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -345.940511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.940511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.143215 (E_RNA) where: Base-Base interactions energy: -249.913 where: short stacking energy: -105.008 Base-Backbone interact. energy: -0.678 local terms energy: -95.552119 where: bonds (distance) C4'-P energy: -16.057 bonds (distance) P-C4' energy: -17.841 flat angles C4'-P-C4' energy: -24.298 flat angles P-C4'-P energy: -16.573 tors. eta vs tors. theta energy: -20.784 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -308.037002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.037002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.235644 (E_RNA) where: Base-Base interactions energy: -215.494 where: short stacking energy: -87.720 Base-Backbone interact. energy: -1.036 local terms energy: -91.705672 where: bonds (distance) C4'-P energy: -16.012 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -24.165 flat angles P-C4'-P energy: -13.199 tors. eta vs tors. theta energy: -16.207 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -336.514514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.514514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.725796 (E_RNA) where: Base-Base interactions energy: -240.651 where: short stacking energy: -96.249 Base-Backbone interact. energy: -0.869 local terms energy: -95.206176 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -21.155 flat angles C4'-P-C4' energy: -22.689 flat angles P-C4'-P energy: -16.965 tors. eta vs tors. theta energy: -12.742 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -295.078275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.078275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.192872 (E_RNA) where: Base-Base interactions energy: -206.789 where: short stacking energy: -79.199 Base-Backbone interact. energy: 1.347 local terms energy: -89.750787 where: bonds (distance) C4'-P energy: -17.112 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -22.185 flat angles P-C4'-P energy: -13.230 tors. eta vs tors. theta energy: -13.421 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -299.448571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.448571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.953689 (E_RNA) where: Base-Base interactions energy: -200.379 where: short stacking energy: -72.954 Base-Backbone interact. energy: -0.401 local terms energy: -108.173645 where: bonds (distance) C4'-P energy: -22.663 bonds (distance) P-C4' energy: -26.649 flat angles C4'-P-C4' energy: -25.162 flat angles P-C4'-P energy: -15.834 tors. eta vs tors. theta energy: -17.866 Dist. restrs. and SS energy: 9.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -390.982649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.982649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.143866 (E_RNA) where: Base-Base interactions energy: -273.107 where: short stacking energy: -110.804 Base-Backbone interact. energy: 0.325 local terms energy: -118.361940 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -24.202 flat angles P-C4'-P energy: -17.302 tors. eta vs tors. theta energy: -24.038 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -406.007801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.007801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.092586 (E_RNA) where: Base-Base interactions energy: -270.905 where: short stacking energy: -119.045 Base-Backbone interact. energy: -0.946 local terms energy: -134.241427 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -26.828 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -34.484 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -350.129632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.129632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.149450 (E_RNA) where: Base-Base interactions energy: -240.497 where: short stacking energy: -98.739 Base-Backbone interact. energy: -0.149 local terms energy: -109.503202 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -21.867 flat angles C4'-P-C4' energy: -21.568 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -23.863 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -372.893617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.893617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.283969 (E_RNA) where: Base-Base interactions energy: -250.926 where: short stacking energy: -104.358 Base-Backbone interact. energy: -1.688 local terms energy: -120.670086 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -29.027 flat angles C4'-P-C4' energy: -23.084 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -25.914 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -345.459312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.459312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.574932 (E_RNA) where: Base-Base interactions energy: -237.176 where: short stacking energy: -108.255 Base-Backbone interact. energy: 2.333 local terms energy: -110.732138 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -18.803 flat angles C4'-P-C4' energy: -24.602 flat angles P-C4'-P energy: -16.807 tors. eta vs tors. theta energy: -22.631 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -320.805596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.805596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.130512 (E_RNA) where: Base-Base interactions energy: -224.568 where: short stacking energy: -89.961 Base-Backbone interact. energy: 2.631 local terms energy: -99.194304 where: bonds (distance) C4'-P energy: -19.719 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -21.945 flat angles P-C4'-P energy: -9.719 tors. eta vs tors. theta energy: -19.461 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -315.869203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.869203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.723636 (E_RNA) where: Base-Base interactions energy: -217.625 where: short stacking energy: -85.443 Base-Backbone interact. energy: -0.312 local terms energy: -98.787128 where: bonds (distance) C4'-P energy: -22.812 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -25.187 flat angles P-C4'-P energy: -8.099 tors. eta vs tors. theta energy: -17.851 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -298.269233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.269233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.044918 (E_RNA) where: Base-Base interactions energy: -195.278 where: short stacking energy: -81.528 Base-Backbone interact. energy: -1.179 local terms energy: -103.587978 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -22.962 flat angles P-C4'-P energy: -11.568 tors. eta vs tors. theta energy: -19.202 Dist. restrs. and SS energy: 1.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -294.054381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.054381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.939667 (E_RNA) where: Base-Base interactions energy: -206.245 where: short stacking energy: -74.266 Base-Backbone interact. energy: -1.793 local terms energy: -94.901315 where: bonds (distance) C4'-P energy: -19.449 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -24.548 flat angles P-C4'-P energy: -14.962 tors. eta vs tors. theta energy: -10.063 Dist. restrs. and SS energy: 8.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -290.152378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.152378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.586616 (E_RNA) where: Base-Base interactions energy: -200.506 where: short stacking energy: -78.874 Base-Backbone interact. energy: -0.877 local terms energy: -89.203274 where: bonds (distance) C4'-P energy: -21.280 bonds (distance) P-C4' energy: -20.179 flat angles C4'-P-C4' energy: -11.873 flat angles P-C4'-P energy: -15.122 tors. eta vs tors. theta energy: -20.749 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -392.749516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.749516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.810851 (E_RNA) where: Base-Base interactions energy: -270.766 where: short stacking energy: -114.005 Base-Backbone interact. energy: -1.057 local terms energy: -120.987207 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -23.966 flat angles C4'-P-C4' energy: -26.604 flat angles P-C4'-P energy: -16.644 tors. eta vs tors. theta energy: -25.506 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -411.300199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.300199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.453558 (E_RNA) where: Base-Base interactions energy: -286.233 where: short stacking energy: -124.326 Base-Backbone interact. energy: 0.531 local terms energy: -125.751828 where: bonds (distance) C4'-P energy: -29.892 bonds (distance) P-C4' energy: -18.095 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -16.241 tors. eta vs tors. theta energy: -32.347 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -356.996235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.996235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.187840 (E_RNA) where: Base-Base interactions energy: -251.491 where: short stacking energy: -114.168 Base-Backbone interact. energy: 0.911 local terms energy: -106.608254 where: bonds (distance) C4'-P energy: -17.760 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -25.319 flat angles P-C4'-P energy: -14.970 tors. eta vs tors. theta energy: -23.645 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -386.499176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.499176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.640089 (E_RNA) where: Base-Base interactions energy: -262.621 where: short stacking energy: -115.299 Base-Backbone interact. energy: -0.754 local terms energy: -123.264909 where: bonds (distance) C4'-P energy: -22.465 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -23.561 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -33.376 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -350.905669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.905669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.963418 (E_RNA) where: Base-Base interactions energy: -235.173 where: short stacking energy: -100.231 Base-Backbone interact. energy: -1.299 local terms energy: -114.491415 where: bonds (distance) C4'-P energy: -19.061 bonds (distance) P-C4' energy: -31.760 flat angles C4'-P-C4' energy: -19.120 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -24.448 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -315.372250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.372250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.887693 (E_RNA) where: Base-Base interactions energy: -221.015 where: short stacking energy: -87.372 Base-Backbone interact. energy: 1.092 local terms energy: -95.964665 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -23.580 flat angles C4'-P-C4' energy: -23.278 flat angles P-C4'-P energy: -6.830 tors. eta vs tors. theta energy: -18.192 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -325.912684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.912684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.463867 (E_RNA) where: Base-Base interactions energy: -222.650 where: short stacking energy: -88.120 Base-Backbone interact. energy: 3.046 local terms energy: -106.859334 where: bonds (distance) C4'-P energy: -25.603 bonds (distance) P-C4' energy: -21.232 flat angles C4'-P-C4' energy: -23.494 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -17.139 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -302.953117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.953117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.039328 (E_RNA) where: Base-Base interactions energy: -225.707 where: short stacking energy: -86.726 Base-Backbone interact. energy: 0.365 local terms energy: -86.697663 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -17.709 flat angles C4'-P-C4' energy: -22.759 flat angles P-C4'-P energy: -10.159 tors. eta vs tors. theta energy: -16.308 Dist. restrs. and SS energy: 9.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -319.094536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.094536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.169991 (E_RNA) where: Base-Base interactions energy: -222.601 where: short stacking energy: -84.719 Base-Backbone interact. energy: -0.110 local terms energy: -96.459041 where: bonds (distance) C4'-P energy: -17.142 bonds (distance) P-C4' energy: -21.215 flat angles C4'-P-C4' energy: -24.000 flat angles P-C4'-P energy: -11.205 tors. eta vs tors. theta energy: -22.898 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -293.689215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.689215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.042694 (E_RNA) where: Base-Base interactions energy: -204.136 where: short stacking energy: -81.681 Base-Backbone interact. energy: -0.407 local terms energy: -89.499717 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -14.270 flat angles P-C4'-P energy: -11.547 tors. eta vs tors. theta energy: -15.232 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -405.831012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.831012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.966400 (E_RNA) where: Base-Base interactions energy: -279.021 where: short stacking energy: -118.206 Base-Backbone interact. energy: -1.661 local terms energy: -125.283636 where: bonds (distance) C4'-P energy: -19.209 bonds (distance) P-C4' energy: -30.277 flat angles C4'-P-C4' energy: -27.799 flat angles P-C4'-P energy: -16.829 tors. eta vs tors. theta energy: -31.169 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -392.308068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.308068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.362507 (E_RNA) where: Base-Base interactions energy: -272.937 where: short stacking energy: -115.891 Base-Backbone interact. energy: -0.586 local terms energy: -118.840234 where: bonds (distance) C4'-P energy: -29.476 bonds (distance) P-C4' energy: -24.221 flat angles C4'-P-C4' energy: -26.840 flat angles P-C4'-P energy: -14.546 tors. eta vs tors. theta energy: -23.758 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -369.964099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.964099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.137306 (E_RNA) where: Base-Base interactions energy: -260.875 where: short stacking energy: -110.392 Base-Backbone interact. energy: 3.432 local terms energy: -112.694226 where: bonds (distance) C4'-P energy: -22.051 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -27.365 flat angles P-C4'-P energy: -14.773 tors. eta vs tors. theta energy: -25.742 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -344.423983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.423983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.846216 (E_RNA) where: Base-Base interactions energy: -232.255 where: short stacking energy: -91.682 Base-Backbone interact. energy: 1.484 local terms energy: -114.075562 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -29.292 flat angles C4'-P-C4' energy: -25.625 flat angles P-C4'-P energy: -15.936 tors. eta vs tors. theta energy: -21.520 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -350.105396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.105396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.173412 (E_RNA) where: Base-Base interactions energy: -236.100 where: short stacking energy: -98.433 Base-Backbone interact. energy: -0.708 local terms energy: -113.364806 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -24.403 flat angles C4'-P-C4' energy: -23.608 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -23.532 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -319.058684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.058684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.268767 (E_RNA) where: Base-Base interactions energy: -219.100 where: short stacking energy: -83.700 Base-Backbone interact. energy: -0.352 local terms energy: -100.104204 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -28.461 flat angles C4'-P-C4' energy: -18.749 flat angles P-C4'-P energy: -13.332 tors. eta vs tors. theta energy: -16.044 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -318.922497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.922497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.175339 (E_RNA) where: Base-Base interactions energy: -218.056 where: short stacking energy: -81.993 Base-Backbone interact. energy: -1.078 local terms energy: -100.042191 where: bonds (distance) C4'-P energy: -21.505 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -22.874 flat angles P-C4'-P energy: -13.605 tors. eta vs tors. theta energy: -18.914 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -311.421156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.421156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.032319 (E_RNA) where: Base-Base interactions energy: -227.131 where: short stacking energy: -89.654 Base-Backbone interact. energy: 2.414 local terms energy: -98.315257 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -24.232 flat angles P-C4'-P energy: -6.365 tors. eta vs tors. theta energy: -16.307 Dist. restrs. and SS energy: 11.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -318.053995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.053995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.201425 (E_RNA) where: Base-Base interactions energy: -223.842 where: short stacking energy: -91.890 Base-Backbone interact. energy: 0.619 local terms energy: -94.978797 where: bonds (distance) C4'-P energy: -24.800 bonds (distance) P-C4' energy: -21.337 flat angles C4'-P-C4' energy: -18.110 flat angles P-C4'-P energy: -11.804 tors. eta vs tors. theta energy: -18.928 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -286.832252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.832252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.134382 (E_RNA) where: Base-Base interactions energy: -199.919 where: short stacking energy: -85.695 Base-Backbone interact. energy: 0.450 local terms energy: -87.665208 where: bonds (distance) C4'-P energy: -28.633 bonds (distance) P-C4' energy: -20.859 flat angles C4'-P-C4' energy: -13.560 flat angles P-C4'-P energy: -9.517 tors. eta vs tors. theta energy: -15.096 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -403.934064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.934064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.323759 (E_RNA) where: Base-Base interactions energy: -273.029 where: short stacking energy: -112.260 Base-Backbone interact. energy: -0.883 local terms energy: -130.412672 where: bonds (distance) C4'-P energy: -25.520 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -25.618 flat angles P-C4'-P energy: -17.812 tors. eta vs tors. theta energy: -34.172 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -388.647252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.647252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.008997 (E_RNA) where: Base-Base interactions energy: -265.760 where: short stacking energy: -110.436 Base-Backbone interact. energy: 0.898 local terms energy: -124.146653 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -24.798 flat angles C4'-P-C4' energy: -27.271 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -25.937 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -381.246713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.246713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.288949 (E_RNA) where: Base-Base interactions energy: -274.593 where: short stacking energy: -112.464 Base-Backbone interact. energy: -1.472 local terms energy: -105.224026 where: bonds (distance) C4'-P energy: -13.729 bonds (distance) P-C4' energy: -18.381 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -24.410 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -357.282370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.282370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.368036 (E_RNA) where: Base-Base interactions energy: -240.701 where: short stacking energy: -101.118 Base-Backbone interact. energy: -1.445 local terms energy: -115.222463 where: bonds (distance) C4'-P energy: -25.971 bonds (distance) P-C4' energy: -21.120 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -15.406 tors. eta vs tors. theta energy: -23.645 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -335.833608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.833608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.032041 (E_RNA) where: Base-Base interactions energy: -233.414 where: short stacking energy: -106.610 Base-Backbone interact. energy: -0.357 local terms energy: -102.260526 where: bonds (distance) C4'-P energy: -17.684 bonds (distance) P-C4' energy: -16.354 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -17.344 tors. eta vs tors. theta energy: -21.679 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -331.526250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.526250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.699684 (E_RNA) where: Base-Base interactions energy: -228.910 where: short stacking energy: -88.251 Base-Backbone interact. energy: -1.477 local terms energy: -101.313143 where: bonds (distance) C4'-P energy: -23.819 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -19.978 flat angles P-C4'-P energy: -15.698 tors. eta vs tors. theta energy: -18.941 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -318.781788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.781788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.942908 (E_RNA) where: Base-Base interactions energy: -216.289 where: short stacking energy: -78.719 Base-Backbone interact. energy: 0.128 local terms energy: -102.781231 where: bonds (distance) C4'-P energy: -20.113 bonds (distance) P-C4' energy: -26.511 flat angles C4'-P-C4' energy: -28.055 flat angles P-C4'-P energy: -11.126 tors. eta vs tors. theta energy: -16.976 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -331.181349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.181349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.253003 (E_RNA) where: Base-Base interactions energy: -221.425 where: short stacking energy: -91.341 Base-Backbone interact. energy: -0.499 local terms energy: -109.328401 where: bonds (distance) C4'-P energy: -18.436 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -22.301 flat angles P-C4'-P energy: -14.977 tors. eta vs tors. theta energy: -23.690 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -283.997603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.997603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.195612 (E_RNA) where: Base-Base interactions energy: -201.807 where: short stacking energy: -78.512 Base-Backbone interact. energy: -1.014 local terms energy: -93.512537 where: bonds (distance) C4'-P energy: -23.235 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -19.745 flat angles P-C4'-P energy: -14.638 tors. eta vs tors. theta energy: -10.997 Dist. restrs. and SS energy: 12.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -295.981821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.981821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.518338 (E_RNA) where: Base-Base interactions energy: -203.190 where: short stacking energy: -75.755 Base-Backbone interact. energy: 1.667 local terms energy: -94.996005 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -13.759 flat angles C4'-P-C4' energy: -24.268 flat angles P-C4'-P energy: -16.083 tors. eta vs tors. theta energy: -18.236 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -382.916447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.916447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.326907 (E_RNA) where: Base-Base interactions energy: -254.889 where: short stacking energy: -108.281 Base-Backbone interact. energy: -0.188 local terms energy: -128.249752 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -30.515 flat angles C4'-P-C4' energy: -27.602 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -23.648 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -410.694191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.694191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.807169 (E_RNA) where: Base-Base interactions energy: -279.487 where: short stacking energy: -122.924 Base-Backbone interact. energy: -1.260 local terms energy: -130.060631 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -26.932 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: -33.740 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -364.916582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.916582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.028659 (E_RNA) where: Base-Base interactions energy: -252.618 where: short stacking energy: -111.292 Base-Backbone interact. energy: -1.348 local terms energy: -111.062493 where: bonds (distance) C4'-P energy: -18.299 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -27.013 flat angles P-C4'-P energy: -13.383 tors. eta vs tors. theta energy: -27.352 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -368.311208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.311208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.505792 (E_RNA) where: Base-Base interactions energy: -263.714 where: short stacking energy: -105.460 Base-Backbone interact. energy: -1.229 local terms energy: -103.563393 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -19.387 flat angles C4'-P-C4' energy: -25.579 flat angles P-C4'-P energy: -8.924 tors. eta vs tors. theta energy: -23.538 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -344.452063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.452063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.552024 (E_RNA) where: Base-Base interactions energy: -250.355 where: short stacking energy: -93.798 Base-Backbone interact. energy: -1.753 local terms energy: -92.443582 where: bonds (distance) C4'-P energy: -19.274 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -12.296 flat angles P-C4'-P energy: -14.453 tors. eta vs tors. theta energy: -19.759 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -329.469989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.469989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.530894 (E_RNA) where: Base-Base interactions energy: -229.297 where: short stacking energy: -95.316 Base-Backbone interact. energy: -0.633 local terms energy: -99.600724 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -16.057 flat angles C4'-P-C4' energy: -26.037 flat angles P-C4'-P energy: -15.416 tors. eta vs tors. theta energy: -17.012 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -335.585628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.585628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.658759 (E_RNA) where: Base-Base interactions energy: -218.823 where: short stacking energy: -89.990 Base-Backbone interact. energy: -1.477 local terms energy: -115.797560 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -30.684 flat angles C4'-P-C4' energy: -27.812 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -16.285 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -319.510233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.510233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.601398 (E_RNA) where: Base-Base interactions energy: -214.465 where: short stacking energy: -77.184 Base-Backbone interact. energy: -0.852 local terms energy: -104.284124 where: bonds (distance) C4'-P energy: -23.335 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -26.855 flat angles P-C4'-P energy: -14.487 tors. eta vs tors. theta energy: -16.541 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -279.977308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.977308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.152057 (E_RNA) where: Base-Base interactions energy: -200.804 where: short stacking energy: -70.811 Base-Backbone interact. energy: -0.667 local terms energy: -88.680961 where: bonds (distance) C4'-P energy: -14.043 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -26.747 flat angles P-C4'-P energy: -12.950 tors. eta vs tors. theta energy: -10.882 Dist. restrs. and SS energy: 10.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -295.823593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.823593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.030410 (E_RNA) where: Base-Base interactions energy: -212.786 where: short stacking energy: -79.982 Base-Backbone interact. energy: 0.004 local terms energy: -83.248418 where: bonds (distance) C4'-P energy: -14.557 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -16.436 flat angles P-C4'-P energy: -17.157 tors. eta vs tors. theta energy: -9.812 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -374.269046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.269046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.318135 (E_RNA) where: Base-Base interactions energy: -247.324 where: short stacking energy: -99.602 Base-Backbone interact. energy: -0.553 local terms energy: -126.440704 where: bonds (distance) C4'-P energy: -28.976 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -24.438 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -21.780 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -414.109725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.109725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.389309 (E_RNA) where: Base-Base interactions energy: -279.194 where: short stacking energy: -122.812 Base-Backbone interact. energy: -2.093 local terms energy: -133.101859 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -27.570 flat angles C4'-P-C4' energy: -26.889 flat angles P-C4'-P energy: -15.706 tors. eta vs tors. theta energy: -37.604 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -372.292204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.292204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.409550 (E_RNA) where: Base-Base interactions energy: -250.634 where: short stacking energy: -112.991 Base-Backbone interact. energy: 1.121 local terms energy: -122.896576 where: bonds (distance) C4'-P energy: -28.334 bonds (distance) P-C4' energy: -20.853 flat angles C4'-P-C4' energy: -26.835 flat angles P-C4'-P energy: -17.396 tors. eta vs tors. theta energy: -29.479 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -383.437803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.437803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.700209 (E_RNA) where: Base-Base interactions energy: -262.148 where: short stacking energy: -104.676 Base-Backbone interact. energy: -2.379 local terms energy: -119.173257 where: bonds (distance) C4'-P energy: -21.662 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -25.919 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -22.711 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -356.574063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.574063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.853382 (E_RNA) where: Base-Base interactions energy: -252.941 where: short stacking energy: -109.435 Base-Backbone interact. energy: -0.200 local terms energy: -103.712157 where: bonds (distance) C4'-P energy: -14.144 bonds (distance) P-C4' energy: -19.501 flat angles C4'-P-C4' energy: -27.190 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -22.158 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -321.995005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.995005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.254222 (E_RNA) where: Base-Base interactions energy: -225.222 where: short stacking energy: -92.186 Base-Backbone interact. energy: 0.959 local terms energy: -97.991540 where: bonds (distance) C4'-P energy: -15.460 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -23.939 flat angles P-C4'-P energy: -18.073 tors. eta vs tors. theta energy: -14.810 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -323.610222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.610222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.095844 (E_RNA) where: Base-Base interactions energy: -221.417 where: short stacking energy: -89.886 Base-Backbone interact. energy: -0.564 local terms energy: -102.114757 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -20.772 flat angles C4'-P-C4' energy: -24.253 flat angles P-C4'-P energy: -12.445 tors. eta vs tors. theta energy: -21.515 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -326.909798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.909798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.132211 (E_RNA) where: Base-Base interactions energy: -230.036 where: short stacking energy: -90.856 Base-Backbone interact. energy: 1.712 local terms energy: -98.808333 where: bonds (distance) C4'-P energy: -19.733 bonds (distance) P-C4' energy: -20.474 flat angles C4'-P-C4' energy: -25.575 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -14.904 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -298.122988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.122988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.458079 (E_RNA) where: Base-Base interactions energy: -212.861 where: short stacking energy: -81.056 Base-Backbone interact. energy: 2.598 local terms energy: -98.429447 where: bonds (distance) C4'-P energy: -14.375 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -27.146 flat angles P-C4'-P energy: -16.357 tors. eta vs tors. theta energy: -14.979 Dist. restrs. and SS energy: 10.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -319.766667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.766667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.078776 (E_RNA) where: Base-Base interactions energy: -215.544 where: short stacking energy: -85.896 Base-Backbone interact. energy: -0.334 local terms energy: -104.200883 where: bonds (distance) C4'-P energy: -26.846 bonds (distance) P-C4' energy: -20.180 flat angles C4'-P-C4' energy: -21.493 flat angles P-C4'-P energy: -19.864 tors. eta vs tors. theta energy: -15.818 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -416.563126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.563126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.633510 (E_RNA) where: Base-Base interactions energy: -294.435 where: short stacking energy: -125.861 Base-Backbone interact. energy: -1.220 local terms energy: -120.978644 where: bonds (distance) C4'-P energy: -20.568 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -26.376 flat angles P-C4'-P energy: -18.076 tors. eta vs tors. theta energy: -34.231 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -381.303130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.303130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.474912 (E_RNA) where: Base-Base interactions energy: -253.707 where: short stacking energy: -94.186 Base-Backbone interact. energy: -0.405 local terms energy: -127.362463 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -29.782 flat angles C4'-P-C4' energy: -28.338 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -22.496 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -379.577750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.577750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.742228 (E_RNA) where: Base-Base interactions energy: -260.259 where: short stacking energy: -95.988 Base-Backbone interact. energy: -1.726 local terms energy: -117.756771 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -25.390 flat angles C4'-P-C4' energy: -26.339 flat angles P-C4'-P energy: -17.855 tors. eta vs tors. theta energy: -22.270 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -350.501994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.501994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.574453 (E_RNA) where: Base-Base interactions energy: -239.124 where: short stacking energy: -104.478 Base-Backbone interact. energy: -0.858 local terms energy: -110.592673 where: bonds (distance) C4'-P energy: -19.863 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -27.779 flat angles P-C4'-P energy: -15.404 tors. eta vs tors. theta energy: -23.402 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -361.086094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.086094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.189190 (E_RNA) where: Base-Base interactions energy: -242.068 where: short stacking energy: -99.034 Base-Backbone interact. energy: -0.364 local terms energy: -118.757705 where: bonds (distance) C4'-P energy: -21.922 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -16.260 tors. eta vs tors. theta energy: -22.655 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -332.158693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.158693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.323982 (E_RNA) where: Base-Base interactions energy: -228.122 where: short stacking energy: -92.573 Base-Backbone interact. energy: -1.146 local terms energy: -103.056266 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -24.806 flat angles P-C4'-P energy: -15.701 tors. eta vs tors. theta energy: -12.378 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -318.598344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.598344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.727448 (E_RNA) where: Base-Base interactions energy: -224.623 where: short stacking energy: -96.225 Base-Backbone interact. energy: 3.092 local terms energy: -97.196896 where: bonds (distance) C4'-P energy: -23.757 bonds (distance) P-C4' energy: -18.912 flat angles C4'-P-C4' energy: -28.175 flat angles P-C4'-P energy: -8.710 tors. eta vs tors. theta energy: -17.644 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -308.799976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.799976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.827882 (E_RNA) where: Base-Base interactions energy: -219.834 where: short stacking energy: -86.193 Base-Backbone interact. energy: 1.010 local terms energy: -90.003739 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -17.237 flat angles C4'-P-C4' energy: -12.586 flat angles P-C4'-P energy: -15.786 tors. eta vs tors. theta energy: -21.088 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -323.333197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.333197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.725681 (E_RNA) where: Base-Base interactions energy: -227.270 where: short stacking energy: -91.645 Base-Backbone interact. energy: -0.781 local terms energy: -95.797771 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -21.099 flat angles C4'-P-C4' energy: -22.526 flat angles P-C4'-P energy: -14.592 tors. eta vs tors. theta energy: -16.976 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -278.167578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.167578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.220383 (E_RNA) where: Base-Base interactions energy: -200.681 where: short stacking energy: -79.047 Base-Backbone interact. energy: -0.919 local terms energy: -83.620403 where: bonds (distance) C4'-P energy: -20.420 bonds (distance) P-C4' energy: -22.487 flat angles C4'-P-C4' energy: -17.663 flat angles P-C4'-P energy: -11.358 tors. eta vs tors. theta energy: -11.691 Dist. restrs. and SS energy: 7.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -416.920992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.920992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.995050 (E_RNA) where: Base-Base interactions energy: -283.978 where: short stacking energy: -121.814 Base-Backbone interact. energy: -1.657 local terms energy: -131.360303 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -28.772 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -32.979 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -378.111815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.111815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.154045 (E_RNA) where: Base-Base interactions energy: -267.207 where: short stacking energy: -106.713 Base-Backbone interact. energy: -1.351 local terms energy: -109.595975 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -22.708 flat angles C4'-P-C4' energy: -24.437 flat angles P-C4'-P energy: -13.135 tors. eta vs tors. theta energy: -25.098 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -381.806674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.806674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.888742 (E_RNA) where: Base-Base interactions energy: -260.656 where: short stacking energy: -100.347 Base-Backbone interact. energy: -0.402 local terms energy: -120.831300 where: bonds (distance) C4'-P energy: -27.209 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -27.070 flat angles P-C4'-P energy: -17.894 tors. eta vs tors. theta energy: -23.727 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -373.678139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.678139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.812956 (E_RNA) where: Base-Base interactions energy: -246.806 where: short stacking energy: -109.172 Base-Backbone interact. energy: 0.509 local terms energy: -127.515965 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -29.989 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -25.868 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -337.909723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.909723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.923486 (E_RNA) where: Base-Base interactions energy: -229.297 where: short stacking energy: -86.592 Base-Backbone interact. energy: -1.291 local terms energy: -107.336334 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -22.084 flat angles C4'-P-C4' energy: -23.608 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -21.084 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -318.588249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.588249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.020904 (E_RNA) where: Base-Base interactions energy: -220.845 where: short stacking energy: -93.299 Base-Backbone interact. energy: -0.342 local terms energy: -97.833547 where: bonds (distance) C4'-P energy: -18.960 bonds (distance) P-C4' energy: -22.823 flat angles C4'-P-C4' energy: -25.619 flat angles P-C4'-P energy: -13.206 tors. eta vs tors. theta energy: -17.226 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -320.011891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.011891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.157692 (E_RNA) where: Base-Base interactions energy: -216.380 where: short stacking energy: -81.957 Base-Backbone interact. energy: -0.986 local terms energy: -102.792022 where: bonds (distance) C4'-P energy: -24.369 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -7.082 tors. eta vs tors. theta energy: -19.115 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -313.142545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.142545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.209947 (E_RNA) where: Base-Base interactions energy: -229.756 where: short stacking energy: -97.498 Base-Backbone interact. energy: -0.332 local terms energy: -83.121923 where: bonds (distance) C4'-P energy: -17.811 bonds (distance) P-C4' energy: -21.684 flat angles C4'-P-C4' energy: -16.088 flat angles P-C4'-P energy: -8.614 tors. eta vs tors. theta energy: -18.924 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -308.288309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.288309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.463323 (E_RNA) where: Base-Base interactions energy: -227.270 where: short stacking energy: -78.286 Base-Backbone interact. energy: -1.069 local terms energy: -80.124212 where: bonds (distance) C4'-P energy: -17.900 bonds (distance) P-C4' energy: -22.503 flat angles C4'-P-C4' energy: -22.065 flat angles P-C4'-P energy: -9.373 tors. eta vs tors. theta energy: -8.283 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -261.005412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.005412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.633853 (E_RNA) where: Base-Base interactions energy: -186.212 where: short stacking energy: -65.805 Base-Backbone interact. energy: -0.569 local terms energy: -84.852975 where: bonds (distance) C4'-P energy: -16.258 bonds (distance) P-C4' energy: -28.683 flat angles C4'-P-C4' energy: -13.269 flat angles P-C4'-P energy: -14.161 tors. eta vs tors. theta energy: -12.482 Dist. restrs. and SS energy: 10.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -405.195979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.195979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.322633 (E_RNA) where: Base-Base interactions energy: -273.632 where: short stacking energy: -116.229 Base-Backbone interact. energy: -1.275 local terms energy: -130.415476 where: bonds (distance) C4'-P energy: -22.627 bonds (distance) P-C4' energy: -29.320 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -17.202 tors. eta vs tors. theta energy: -32.720 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -384.200116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.200116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.578249 (E_RNA) where: Base-Base interactions energy: -263.935 where: short stacking energy: -106.382 Base-Backbone interact. energy: 1.822 local terms energy: -122.465444 where: bonds (distance) C4'-P energy: -25.404 bonds (distance) P-C4' energy: -29.964 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -17.712 tors. eta vs tors. theta energy: -20.037 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -378.193111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.193111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.302690 (E_RNA) where: Base-Base interactions energy: -256.856 where: short stacking energy: -105.711 Base-Backbone interact. energy: -0.383 local terms energy: -121.064343 where: bonds (distance) C4'-P energy: -21.616 bonds (distance) P-C4' energy: -31.375 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -12.635 tors. eta vs tors. theta energy: -24.894 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -366.361018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.361018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.395105 (E_RNA) where: Base-Base interactions energy: -248.492 where: short stacking energy: -109.786 Base-Backbone interact. energy: 0.781 local terms energy: -118.683824 where: bonds (distance) C4'-P energy: -18.348 bonds (distance) P-C4' energy: -30.420 flat angles C4'-P-C4' energy: -20.743 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: -29.211 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -339.750792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.750792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.809124 (E_RNA) where: Base-Base interactions energy: -239.137 where: short stacking energy: -98.839 Base-Backbone interact. energy: -1.089 local terms energy: -99.583133 where: bonds (distance) C4'-P energy: -12.833 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -24.622 flat angles P-C4'-P energy: -13.823 tors. eta vs tors. theta energy: -22.014 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -336.072858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.072858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.442612 (E_RNA) where: Base-Base interactions energy: -233.533 where: short stacking energy: -97.196 Base-Backbone interact. energy: -1.200 local terms energy: -101.709165 where: bonds (distance) C4'-P energy: -26.688 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -14.871 flat angles P-C4'-P energy: -12.315 tors. eta vs tors. theta energy: -25.001 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -320.840872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.840872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.885402 (E_RNA) where: Base-Base interactions energy: -219.027 where: short stacking energy: -86.374 Base-Backbone interact. energy: 0.853 local terms energy: -102.711580 where: bonds (distance) C4'-P energy: -20.316 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -26.072 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -16.344 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -306.844985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.844985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.019521 (E_RNA) where: Base-Base interactions energy: -218.470 where: short stacking energy: -93.526 Base-Backbone interact. energy: -0.931 local terms energy: -87.794823 where: bonds (distance) C4'-P energy: -18.921 bonds (distance) P-C4' energy: -21.407 flat angles C4'-P-C4' energy: -19.629 flat angles P-C4'-P energy: -14.036 tors. eta vs tors. theta energy: -13.802 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -315.372815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.372815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.606321 (E_RNA) where: Base-Base interactions energy: -231.145 where: short stacking energy: -95.177 Base-Backbone interact. energy: 0.498 local terms energy: -84.959247 where: bonds (distance) C4'-P energy: -14.864 bonds (distance) P-C4' energy: -19.500 flat angles C4'-P-C4' energy: -25.348 flat angles P-C4'-P energy: -10.286 tors. eta vs tors. theta energy: -14.960 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -268.789824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.789824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.618594 (E_RNA) where: Base-Base interactions energy: -177.409 where: short stacking energy: -77.304 Base-Backbone interact. energy: -0.802 local terms energy: -95.408182 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -22.991 flat angles C4'-P-C4' energy: -15.721 flat angles P-C4'-P energy: -13.521 tors. eta vs tors. theta energy: -19.721 Dist. restrs. and SS energy: 4.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -410.988558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.988558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.377631 (E_RNA) where: Base-Base interactions energy: -286.482 where: short stacking energy: -129.354 Base-Backbone interact. energy: 1.024 local terms energy: -125.919755 where: bonds (distance) C4'-P energy: -23.640 bonds (distance) P-C4' energy: -24.099 flat angles C4'-P-C4' energy: -25.279 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -33.764 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -379.800506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.800506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.909182 (E_RNA) where: Base-Base interactions energy: -256.486 where: short stacking energy: -99.465 Base-Backbone interact. energy: -0.742 local terms energy: -122.681227 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -26.582 flat angles P-C4'-P energy: -15.897 tors. eta vs tors. theta energy: -23.585 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -390.384495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.384495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.463637 (E_RNA) where: Base-Base interactions energy: -271.085 where: short stacking energy: -114.832 Base-Backbone interact. energy: -0.925 local terms energy: -118.453854 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -24.715 flat angles P-C4'-P energy: -17.901 tors. eta vs tors. theta energy: -23.822 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -360.530972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.530972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.827147 (E_RNA) where: Base-Base interactions energy: -239.427 where: short stacking energy: -99.403 Base-Backbone interact. energy: -0.207 local terms energy: -121.192908 where: bonds (distance) C4'-P energy: -25.048 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -24.980 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -24.337 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -368.471775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.471775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.192827 (E_RNA) where: Base-Base interactions energy: -250.530 where: short stacking energy: -118.677 Base-Backbone interact. energy: 1.062 local terms energy: -119.725179 where: bonds (distance) C4'-P energy: -20.145 bonds (distance) P-C4' energy: -25.341 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -13.441 tors. eta vs tors. theta energy: -31.526 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -321.884876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.884876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.410955 (E_RNA) where: Base-Base interactions energy: -228.955 where: short stacking energy: -98.247 Base-Backbone interact. energy: 0.803 local terms energy: -94.258812 where: bonds (distance) C4'-P energy: -14.958 bonds (distance) P-C4' energy: -19.840 flat angles C4'-P-C4' energy: -22.634 flat angles P-C4'-P energy: -17.758 tors. eta vs tors. theta energy: -19.069 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -323.228512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.228512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.294820 (E_RNA) where: Base-Base interactions energy: -217.294 where: short stacking energy: -78.241 Base-Backbone interact. energy: -0.450 local terms energy: -105.550743 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -26.604 flat angles C4'-P-C4' energy: -18.153 flat angles P-C4'-P energy: -13.382 tors. eta vs tors. theta energy: -24.990 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -317.138485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.138485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.546437 (E_RNA) where: Base-Base interactions energy: -223.665 where: short stacking energy: -83.717 Base-Backbone interact. energy: -0.850 local terms energy: -93.031040 where: bonds (distance) C4'-P energy: -17.921 bonds (distance) P-C4' energy: -21.042 flat angles C4'-P-C4' energy: -19.917 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -13.756 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -308.438674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.438674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.758238 (E_RNA) where: Base-Base interactions energy: -217.029 where: short stacking energy: -81.901 Base-Backbone interact. energy: -0.662 local terms energy: -91.234292 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -13.480 flat angles P-C4'-P energy: -14.069 tors. eta vs tors. theta energy: -15.483 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -276.348190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.348190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.083182 (E_RNA) where: Base-Base interactions energy: -193.530 where: short stacking energy: -80.301 Base-Backbone interact. energy: -1.589 local terms energy: -89.964051 where: bonds (distance) C4'-P energy: -17.033 bonds (distance) P-C4' energy: -24.651 flat angles C4'-P-C4' energy: -20.706 flat angles P-C4'-P energy: -7.884 tors. eta vs tors. theta energy: -19.690 Dist. restrs. and SS energy: 8.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -409.334747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.334747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.692860 (E_RNA) where: Base-Base interactions energy: -284.011 where: short stacking energy: -125.749 Base-Backbone interact. energy: -0.674 local terms energy: -125.008732 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -24.349 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -32.224 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -377.310290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.310290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.424806 (E_RNA) where: Base-Base interactions energy: -265.885 where: short stacking energy: -101.932 Base-Backbone interact. energy: -0.893 local terms energy: -110.647012 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -24.743 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -17.931 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -375.471875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.471875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.571732 (E_RNA) where: Base-Base interactions energy: -267.202 where: short stacking energy: -112.244 Base-Backbone interact. energy: -2.071 local terms energy: -106.298826 where: bonds (distance) C4'-P energy: -18.271 bonds (distance) P-C4' energy: -20.680 flat angles C4'-P-C4' energy: -25.911 flat angles P-C4'-P energy: -17.684 tors. eta vs tors. theta energy: -23.753 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -338.964203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.964203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.210376 (E_RNA) where: Base-Base interactions energy: -237.560 where: short stacking energy: -100.354 Base-Backbone interact. energy: 2.384 local terms energy: -104.034473 where: bonds (distance) C4'-P energy: -17.959 bonds (distance) P-C4' energy: -24.516 flat angles C4'-P-C4' energy: -23.699 flat angles P-C4'-P energy: -13.081 tors. eta vs tors. theta energy: -24.780 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -350.916793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.916793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.115721 (E_RNA) where: Base-Base interactions energy: -239.112 where: short stacking energy: -100.539 Base-Backbone interact. energy: 1.035 local terms energy: -113.038156 where: bonds (distance) C4'-P energy: -10.693 bonds (distance) P-C4' energy: -29.386 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -23.892 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -340.396466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.396466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.486113 (E_RNA) where: Base-Base interactions energy: -224.408 where: short stacking energy: -95.478 Base-Backbone interact. energy: -0.922 local terms energy: -115.155947 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -25.424 flat angles C4'-P-C4' energy: -23.554 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: -24.557 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -322.155391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.155391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.251853 (E_RNA) where: Base-Base interactions energy: -223.828 where: short stacking energy: -100.392 Base-Backbone interact. energy: -0.653 local terms energy: -97.771352 where: bonds (distance) C4'-P energy: -14.404 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -24.023 flat angles P-C4'-P energy: -13.999 tors. eta vs tors. theta energy: -18.677 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -324.742995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.742995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.894399 (E_RNA) where: Base-Base interactions energy: -233.515 where: short stacking energy: -92.547 Base-Backbone interact. energy: -0.695 local terms energy: -90.685181 where: bonds (distance) C4'-P energy: -16.681 bonds (distance) P-C4' energy: -13.884 flat angles C4'-P-C4' energy: -20.754 flat angles P-C4'-P energy: -13.954 tors. eta vs tors. theta energy: -25.412 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -307.397766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.397766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.659376 (E_RNA) where: Base-Base interactions energy: -221.781 where: short stacking energy: -88.829 Base-Backbone interact. energy: -1.003 local terms energy: -84.875324 where: bonds (distance) C4'-P energy: -20.489 bonds (distance) P-C4' energy: -12.932 flat angles C4'-P-C4' energy: -16.294 flat angles P-C4'-P energy: -14.339 tors. eta vs tors. theta energy: -20.821 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -265.771733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.771733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.565573 (E_RNA) where: Base-Base interactions energy: -188.257 where: short stacking energy: -74.089 Base-Backbone interact. energy: -0.191 local terms energy: -83.117684 where: bonds (distance) C4'-P energy: -18.054 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -20.963 flat angles P-C4'-P energy: -12.197 tors. eta vs tors. theta energy: -13.987 Dist. restrs. and SS energy: 5.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -413.641061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.641061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.695020 (E_RNA) where: Base-Base interactions energy: -290.980 where: short stacking energy: -121.621 Base-Backbone interact. energy: -1.655 local terms energy: -121.060479 where: bonds (distance) C4'-P energy: -19.687 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -27.457 flat angles P-C4'-P energy: -13.275 tors. eta vs tors. theta energy: -34.823 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -383.538080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.538080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.538080 (E_RNA) where: Base-Base interactions energy: -258.435 where: short stacking energy: -115.088 Base-Backbone interact. energy: -0.983 local terms energy: -124.119987 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -26.197 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -25.082 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -372.933437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.933437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.005270 (E_RNA) where: Base-Base interactions energy: -255.676 where: short stacking energy: -95.307 Base-Backbone interact. energy: 0.724 local terms energy: -118.053306 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -27.397 flat angles P-C4'-P energy: -17.501 tors. eta vs tors. theta energy: -24.269 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -354.151068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.151068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.308947 (E_RNA) where: Base-Base interactions energy: -233.201 where: short stacking energy: -100.310 Base-Backbone interact. energy: -0.784 local terms energy: -120.324474 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -25.523 flat angles P-C4'-P energy: -17.472 tors. eta vs tors. theta energy: -26.172 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -357.543140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.543140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.933114 (E_RNA) where: Base-Base interactions energy: -247.442 where: short stacking energy: -97.753 Base-Backbone interact. energy: -1.448 local terms energy: -109.043281 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -23.673 flat angles P-C4'-P energy: -16.898 tors. eta vs tors. theta energy: -22.332 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -333.242306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.242306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.443924 (E_RNA) where: Base-Base interactions energy: -229.529 where: short stacking energy: -101.899 Base-Backbone interact. energy: -1.122 local terms energy: -102.793309 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -22.694 flat angles C4'-P-C4' energy: -21.213 flat angles P-C4'-P energy: -17.115 tors. eta vs tors. theta energy: -19.035 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -324.304610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.304610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.454244 (E_RNA) where: Base-Base interactions energy: -221.981 where: short stacking energy: -90.091 Base-Backbone interact. energy: 6.629 local terms energy: -109.102443 where: bonds (distance) C4'-P energy: -18.862 bonds (distance) P-C4' energy: -20.298 flat angles C4'-P-C4' energy: -24.307 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -26.796 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -332.602037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.602037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.893788 (E_RNA) where: Base-Base interactions energy: -227.204 where: short stacking energy: -98.490 Base-Backbone interact. energy: -0.522 local terms energy: -105.167112 where: bonds (distance) C4'-P energy: -21.186 bonds (distance) P-C4' energy: -23.731 flat angles C4'-P-C4' energy: -21.291 flat angles P-C4'-P energy: -14.484 tors. eta vs tors. theta energy: -24.475 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -320.779251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.779251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.452232 (E_RNA) where: Base-Base interactions energy: -217.406 where: short stacking energy: -87.975 Base-Backbone interact. energy: -1.009 local terms energy: -103.036984 where: bonds (distance) C4'-P energy: -22.840 bonds (distance) P-C4' energy: -22.353 flat angles C4'-P-C4' energy: -23.048 flat angles P-C4'-P energy: -13.735 tors. eta vs tors. theta energy: -21.061 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -293.519443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.519443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.215836 (E_RNA) where: Base-Base interactions energy: -200.681 where: short stacking energy: -85.954 Base-Backbone interact. energy: -1.143 local terms energy: -97.917293 where: bonds (distance) C4'-P energy: -17.592 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -20.858 flat angles P-C4'-P energy: -13.632 tors. eta vs tors. theta energy: -18.389 Dist. restrs. and SS energy: 5.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -431.146121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.146121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.160582 (E_RNA) where: Base-Base interactions energy: -301.360 where: short stacking energy: -131.951 Base-Backbone interact. energy: -2.075 local terms energy: -127.725731 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -25.506 flat angles C4'-P-C4' energy: -24.058 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -35.354 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -371.702823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.702823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.989529 (E_RNA) where: Base-Base interactions energy: -251.736 where: short stacking energy: -105.659 Base-Backbone interact. energy: -0.676 local terms energy: -119.577032 where: bonds (distance) C4'-P energy: -26.117 bonds (distance) P-C4' energy: -23.048 flat angles C4'-P-C4' energy: -32.099 flat angles P-C4'-P energy: -16.186 tors. eta vs tors. theta energy: -22.127 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -372.120259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.120259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.120259 (E_RNA) where: Base-Base interactions energy: -259.988 where: short stacking energy: -97.724 Base-Backbone interact. energy: -0.881 local terms energy: -111.251104 where: bonds (distance) C4'-P energy: -23.363 bonds (distance) P-C4' energy: -24.596 flat angles C4'-P-C4' energy: -24.339 flat angles P-C4'-P energy: -16.447 tors. eta vs tors. theta energy: -22.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -342.806850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.806850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.011622 (E_RNA) where: Base-Base interactions energy: -233.653 where: short stacking energy: -104.822 Base-Backbone interact. energy: 0.307 local terms energy: -109.665675 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -21.075 flat angles C4'-P-C4' energy: -28.063 flat angles P-C4'-P energy: -16.189 tors. eta vs tors. theta energy: -23.809 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -324.041406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.041406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.543911 (E_RNA) where: Base-Base interactions energy: -229.799 where: short stacking energy: -94.447 Base-Backbone interact. energy: -1.808 local terms energy: -92.937524 where: bonds (distance) C4'-P energy: -23.024 bonds (distance) P-C4' energy: -23.512 flat angles C4'-P-C4' energy: -20.421 flat angles P-C4'-P energy: -10.809 tors. eta vs tors. theta energy: -15.172 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -344.686811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.686811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.091314 (E_RNA) where: Base-Base interactions energy: -233.966 where: short stacking energy: -96.329 Base-Backbone interact. energy: -1.049 local terms energy: -110.076315 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -21.035 flat angles C4'-P-C4' energy: -25.836 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -20.121 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -331.242591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.242591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.480909 (E_RNA) where: Base-Base interactions energy: -232.213 where: short stacking energy: -104.069 Base-Backbone interact. energy: 1.170 local terms energy: -100.438593 where: bonds (distance) C4'-P energy: -18.068 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -23.374 flat angles P-C4'-P energy: -12.130 tors. eta vs tors. theta energy: -21.841 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -335.435739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.435739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.532644 (E_RNA) where: Base-Base interactions energy: -230.531 where: short stacking energy: -102.696 Base-Backbone interact. energy: -0.936 local terms energy: -104.065468 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -22.662 flat angles C4'-P-C4' energy: -23.423 flat angles P-C4'-P energy: -13.489 tors. eta vs tors. theta energy: -21.317 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -298.954495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.954495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.760921 (E_RNA) where: Base-Base interactions energy: -203.344 where: short stacking energy: -89.303 Base-Backbone interact. energy: -0.758 local terms energy: -100.659285 where: bonds (distance) C4'-P energy: -15.964 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -24.969 flat angles P-C4'-P energy: -14.125 tors. eta vs tors. theta energy: -20.088 Dist. restrs. and SS energy: 5.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -319.094881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.094881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.203129 (E_RNA) where: Base-Base interactions energy: -228.958 where: short stacking energy: -90.039 Base-Backbone interact. energy: -0.668 local terms energy: -89.576988 where: bonds (distance) C4'-P energy: -17.582 bonds (distance) P-C4' energy: -20.260 flat angles C4'-P-C4' energy: -19.652 flat angles P-C4'-P energy: -18.509 tors. eta vs tors. theta energy: -13.574 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -428.745318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.745318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.754549 (E_RNA) where: Base-Base interactions energy: -292.997 where: short stacking energy: -125.186 Base-Backbone interact. energy: -1.606 local terms energy: -134.151432 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -27.482 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -33.050 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -374.235948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.235948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.290029 (E_RNA) where: Base-Base interactions energy: -258.787 where: short stacking energy: -92.123 Base-Backbone interact. energy: 1.187 local terms energy: -116.690508 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -27.507 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -18.581 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -380.934825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.934825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.934825 (E_RNA) where: Base-Base interactions energy: -259.061 where: short stacking energy: -100.464 Base-Backbone interact. energy: 0.835 local terms energy: -122.708832 where: bonds (distance) C4'-P energy: -20.895 bonds (distance) P-C4' energy: -29.755 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -15.415 tors. eta vs tors. theta energy: -26.530 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -316.946470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.946470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.425539 (E_RNA) where: Base-Base interactions energy: -225.237 where: short stacking energy: -87.902 Base-Backbone interact. energy: -0.491 local terms energy: -91.697431 where: bonds (distance) C4'-P energy: -16.110 bonds (distance) P-C4' energy: -14.681 flat angles C4'-P-C4' energy: -23.978 flat angles P-C4'-P energy: -18.343 tors. eta vs tors. theta energy: -18.586 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -354.115056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.115056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.115633 (E_RNA) where: Base-Base interactions energy: -240.809 where: short stacking energy: -103.144 Base-Backbone interact. energy: -0.163 local terms energy: -113.143184 where: bonds (distance) C4'-P energy: -20.515 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -13.372 tors. eta vs tors. theta energy: -24.390 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -331.322373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.322373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.467926 (E_RNA) where: Base-Base interactions energy: -231.033 where: short stacking energy: -91.044 Base-Backbone interact. energy: -0.308 local terms energy: -100.126701 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -23.180 flat angles C4'-P-C4' energy: -21.393 flat angles P-C4'-P energy: -13.481 tors. eta vs tors. theta energy: -17.887 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -344.116754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.116754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.621781 (E_RNA) where: Base-Base interactions energy: -237.763 where: short stacking energy: -102.069 Base-Backbone interact. energy: 0.364 local terms energy: -107.221993 where: bonds (distance) C4'-P energy: -19.761 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -26.737 flat angles P-C4'-P energy: -8.894 tors. eta vs tors. theta energy: -23.515 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -315.137584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.137584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.856931 (E_RNA) where: Base-Base interactions energy: -210.147 where: short stacking energy: -85.959 Base-Backbone interact. energy: -0.403 local terms energy: -110.307707 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -19.211 flat angles C4'-P-C4' energy: -24.703 flat angles P-C4'-P energy: -16.576 tors. eta vs tors. theta energy: -22.406 Dist. restrs. and SS energy: 5.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -342.337191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.337191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.535654 (E_RNA) where: Base-Base interactions energy: -233.960 where: short stacking energy: -95.519 Base-Backbone interact. energy: -0.560 local terms energy: -108.015431 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -26.528 flat angles P-C4'-P energy: -12.300 tors. eta vs tors. theta energy: -22.138 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -303.751386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.751386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.979722 (E_RNA) where: Base-Base interactions energy: -215.119 where: short stacking energy: -80.221 Base-Backbone interact. energy: -0.714 local terms energy: -88.146466 where: bonds (distance) C4'-P energy: -23.392 bonds (distance) P-C4' energy: -21.405 flat angles C4'-P-C4' energy: -17.718 flat angles P-C4'-P energy: -12.916 tors. eta vs tors. theta energy: -12.716 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -414.406339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.406339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.570562 (E_RNA) where: Base-Base interactions energy: -280.518 where: short stacking energy: -119.481 Base-Backbone interact. energy: -2.474 local terms energy: -131.578536 where: bonds (distance) C4'-P energy: -20.830 bonds (distance) P-C4' energy: -30.605 flat angles C4'-P-C4' energy: -28.105 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -30.595 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -384.868755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.868755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.055151 (E_RNA) where: Base-Base interactions energy: -272.057 where: short stacking energy: -115.425 Base-Backbone interact. energy: -0.548 local terms energy: -112.450124 where: bonds (distance) C4'-P energy: -21.301 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -24.931 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -20.443 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -384.283346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.283346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.473420 (E_RNA) where: Base-Base interactions energy: -262.766 where: short stacking energy: -111.511 Base-Backbone interact. energy: -0.393 local terms energy: -121.313778 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -25.896 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -24.653 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -337.512948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.512948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.987680 (E_RNA) where: Base-Base interactions energy: -224.033 where: short stacking energy: -88.061 Base-Backbone interact. energy: -0.851 local terms energy: -113.102881 where: bonds (distance) C4'-P energy: -20.746 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -25.387 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -21.523 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -341.520227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.520227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.624856 (E_RNA) where: Base-Base interactions energy: -240.511 where: short stacking energy: -106.525 Base-Backbone interact. energy: -0.288 local terms energy: -100.826688 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -20.955 flat angles C4'-P-C4' energy: -20.890 flat angles P-C4'-P energy: -6.473 tors. eta vs tors. theta energy: -30.157 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -333.184503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.184503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.300650 (E_RNA) where: Base-Base interactions energy: -232.710 where: short stacking energy: -94.553 Base-Backbone interact. energy: -0.209 local terms energy: -100.382198 where: bonds (distance) C4'-P energy: -22.896 bonds (distance) P-C4' energy: -21.560 flat angles C4'-P-C4' energy: -24.199 flat angles P-C4'-P energy: -13.431 tors. eta vs tors. theta energy: -18.296 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -319.433364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.433364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.904945 (E_RNA) where: Base-Base interactions energy: -218.639 where: short stacking energy: -90.417 Base-Backbone interact. energy: -0.764 local terms energy: -104.501991 where: bonds (distance) C4'-P energy: -13.851 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -20.418 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -25.340 Dist. restrs. and SS energy: 4.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -319.965896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.965896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.270036 (E_RNA) where: Base-Base interactions energy: -213.158 where: short stacking energy: -85.157 Base-Backbone interact. energy: -0.991 local terms energy: -106.120907 where: bonds (distance) C4'-P energy: -25.495 bonds (distance) P-C4' energy: -23.949 flat angles C4'-P-C4' energy: -26.392 flat angles P-C4'-P energy: -11.404 tors. eta vs tors. theta energy: -18.882 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -303.046822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.046822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.403606 (E_RNA) where: Base-Base interactions energy: -207.501 where: short stacking energy: -85.043 Base-Backbone interact. energy: 1.187 local terms energy: -97.089719 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -21.823 flat angles C4'-P-C4' energy: -20.390 flat angles P-C4'-P energy: -12.507 tors. eta vs tors. theta energy: -18.586 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -304.145638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.145638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.389546 (E_RNA) where: Base-Base interactions energy: -201.670 where: short stacking energy: -77.702 Base-Backbone interact. energy: -0.174 local terms energy: -102.545915 where: bonds (distance) C4'-P energy: -23.807 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -17.576 flat angles P-C4'-P energy: -12.598 tors. eta vs tors. theta energy: -23.846 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -426.982193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.982193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.243089 (E_RNA) where: Base-Base interactions energy: -292.403 where: short stacking energy: -128.418 Base-Backbone interact. energy: -1.173 local terms energy: -133.667075 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -33.517 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -387.167811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.167811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.167811 (E_RNA) where: Base-Base interactions energy: -267.906 where: short stacking energy: -108.554 Base-Backbone interact. energy: -0.491 local terms energy: -118.770645 where: bonds (distance) C4'-P energy: -26.150 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -23.755 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: -24.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -377.479479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.479479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.784216 (E_RNA) where: Base-Base interactions energy: -263.236 where: short stacking energy: -108.999 Base-Backbone interact. energy: 0.438 local terms energy: -114.985999 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -21.468 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -11.248 tors. eta vs tors. theta energy: -29.352 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -346.643603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.643603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.906785 (E_RNA) where: Base-Base interactions energy: -230.834 where: short stacking energy: -98.983 Base-Backbone interact. energy: -0.300 local terms energy: -115.773262 where: bonds (distance) C4'-P energy: -21.409 bonds (distance) P-C4' energy: -30.766 flat angles C4'-P-C4' energy: -22.944 flat angles P-C4'-P energy: -15.054 tors. eta vs tors. theta energy: -25.599 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -341.610628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.610628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.772280 (E_RNA) where: Base-Base interactions energy: -227.046 where: short stacking energy: -94.123 Base-Backbone interact. energy: -0.145 local terms energy: -114.581867 where: bonds (distance) C4'-P energy: -24.631 bonds (distance) P-C4' energy: -22.733 flat angles C4'-P-C4' energy: -24.559 flat angles P-C4'-P energy: -16.447 tors. eta vs tors. theta energy: -26.211 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -332.013416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.013416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.931625 (E_RNA) where: Base-Base interactions energy: -232.538 where: short stacking energy: -98.649 Base-Backbone interact. energy: 2.013 local terms energy: -107.407005 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -26.006 flat angles C4'-P-C4' energy: -21.889 flat angles P-C4'-P energy: -16.982 tors. eta vs tors. theta energy: -22.635 Dist. restrs. and SS energy: 5.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -357.209071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.209071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.241475 (E_RNA) where: Base-Base interactions energy: -248.843 where: short stacking energy: -110.566 Base-Backbone interact. energy: -0.224 local terms energy: -108.173650 where: bonds (distance) C4'-P energy: -18.355 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -23.053 flat angles P-C4'-P energy: -17.136 tors. eta vs tors. theta energy: -23.612 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -312.824261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.824261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.578611 (E_RNA) where: Base-Base interactions energy: -212.682 where: short stacking energy: -90.476 Base-Backbone interact. energy: 0.478 local terms energy: -101.373981 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -15.972 flat angles C4'-P-C4' energy: -21.050 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -19.358 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -305.755323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.755323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.041455 (E_RNA) where: Base-Base interactions energy: -212.759 where: short stacking energy: -75.281 Base-Backbone interact. energy: -0.982 local terms energy: -92.300240 where: bonds (distance) C4'-P energy: -15.341 bonds (distance) P-C4' energy: -23.590 flat angles C4'-P-C4' energy: -23.424 flat angles P-C4'-P energy: -11.548 tors. eta vs tors. theta energy: -18.397 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -313.663711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.663711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.774358 (E_RNA) where: Base-Base interactions energy: -210.504 where: short stacking energy: -78.391 Base-Backbone interact. energy: -0.449 local terms energy: -102.821713 where: bonds (distance) C4'-P energy: -21.011 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -27.101 flat angles P-C4'-P energy: -12.306 tors. eta vs tors. theta energy: -15.822 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -393.668716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.668716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.765068 (E_RNA) where: Base-Base interactions energy: -269.347 where: short stacking energy: -109.540 Base-Backbone interact. energy: -0.207 local terms energy: -124.211484 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -18.807 tors. eta vs tors. theta energy: -26.253 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -395.892789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.892789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.115990 (E_RNA) where: Base-Base interactions energy: -269.438 where: short stacking energy: -107.945 Base-Backbone interact. energy: 1.279 local terms energy: -127.956300 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -26.387 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -373.046167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.046167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.320683 (E_RNA) where: Base-Base interactions energy: -254.402 where: short stacking energy: -108.618 Base-Backbone interact. energy: -0.171 local terms energy: -118.746968 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -13.008 tors. eta vs tors. theta energy: -29.271 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -334.277787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.277787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.566491 (E_RNA) where: Base-Base interactions energy: -240.595 where: short stacking energy: -105.160 Base-Backbone interact. energy: -0.327 local terms energy: -93.645006 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -23.277 flat angles C4'-P-C4' energy: -17.163 flat angles P-C4'-P energy: -11.491 tors. eta vs tors. theta energy: -20.266 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -330.789989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.789989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.242680 (E_RNA) where: Base-Base interactions energy: -235.476 where: short stacking energy: -104.636 Base-Backbone interact. energy: -1.755 local terms energy: -99.064804 where: bonds (distance) C4'-P energy: -18.014 bonds (distance) P-C4' energy: -19.503 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -9.864 tors. eta vs tors. theta energy: -22.261 Dist. restrs. and SS energy: 5.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -344.093239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.093239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.221555 (E_RNA) where: Base-Base interactions energy: -230.674 where: short stacking energy: -100.151 Base-Backbone interact. energy: -0.132 local terms energy: -113.415561 where: bonds (distance) C4'-P energy: -25.835 bonds (distance) P-C4' energy: -17.051 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -23.240 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -326.509409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.509409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.609244 (E_RNA) where: Base-Base interactions energy: -218.980 where: short stacking energy: -87.284 Base-Backbone interact. energy: 0.219 local terms energy: -107.847694 where: bonds (distance) C4'-P energy: -22.622 bonds (distance) P-C4' energy: -25.957 flat angles C4'-P-C4' energy: -25.135 flat angles P-C4'-P energy: -14.465 tors. eta vs tors. theta energy: -19.668 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -320.677788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.677788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.273238 (E_RNA) where: Base-Base interactions energy: -220.244 where: short stacking energy: -92.326 Base-Backbone interact. energy: -1.489 local terms energy: -100.539712 where: bonds (distance) C4'-P energy: -22.920 bonds (distance) P-C4' energy: -20.260 flat angles C4'-P-C4' energy: -21.250 flat angles P-C4'-P energy: -14.747 tors. eta vs tors. theta energy: -21.362 Dist. restrs. and SS energy: 1.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -289.807370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.807370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.160094 (E_RNA) where: Base-Base interactions energy: -205.935 where: short stacking energy: -76.784 Base-Backbone interact. energy: -0.349 local terms energy: -83.875809 where: bonds (distance) C4'-P energy: -16.385 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -23.063 flat angles P-C4'-P energy: -10.083 tors. eta vs tors. theta energy: -7.684 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -293.783712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.783712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.163767 (E_RNA) where: Base-Base interactions energy: -205.244 where: short stacking energy: -80.969 Base-Backbone interact. energy: -0.583 local terms energy: -88.337172 where: bonds (distance) C4'-P energy: -16.774 bonds (distance) P-C4' energy: -18.162 flat angles C4'-P-C4' energy: -20.554 flat angles P-C4'-P energy: -14.848 tors. eta vs tors. theta energy: -17.999 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -394.931134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.931134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.956551 (E_RNA) where: Base-Base interactions energy: -281.128 where: short stacking energy: -114.225 Base-Backbone interact. energy: -0.743 local terms energy: -113.085463 where: bonds (distance) C4'-P energy: -24.809 bonds (distance) P-C4' energy: -25.267 flat angles C4'-P-C4' energy: -23.806 flat angles P-C4'-P energy: -13.647 tors. eta vs tors. theta energy: -25.557 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -403.321389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.321389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.341555 (E_RNA) where: Base-Base interactions energy: -274.473 where: short stacking energy: -111.887 Base-Backbone interact. energy: -1.020 local terms energy: -127.848762 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -30.343 flat angles C4'-P-C4' energy: -25.751 flat angles P-C4'-P energy: -17.050 tors. eta vs tors. theta energy: -26.239 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -375.706170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.706170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.891581 (E_RNA) where: Base-Base interactions energy: -266.180 where: short stacking energy: -112.492 Base-Backbone interact. energy: -0.320 local terms energy: -109.391259 where: bonds (distance) C4'-P energy: -21.247 bonds (distance) P-C4' energy: -24.399 flat angles C4'-P-C4' energy: -23.819 flat angles P-C4'-P energy: -18.113 tors. eta vs tors. theta energy: -21.813 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -342.485264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.485264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.060620 (E_RNA) where: Base-Base interactions energy: -237.574 where: short stacking energy: -108.589 Base-Backbone interact. energy: -0.527 local terms energy: -104.959128 where: bonds (distance) C4'-P energy: -23.252 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -21.961 flat angles P-C4'-P energy: -11.957 tors. eta vs tors. theta energy: -24.109 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -331.148242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.148242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.421316 (E_RNA) where: Base-Base interactions energy: -224.243 where: short stacking energy: -109.250 Base-Backbone interact. energy: -0.368 local terms energy: -113.223169 where: bonds (distance) C4'-P energy: -22.921 bonds (distance) P-C4' energy: -28.693 flat angles C4'-P-C4' energy: -24.644 flat angles P-C4'-P energy: -12.874 tors. eta vs tors. theta energy: -24.091 Dist. restrs. and SS energy: 6.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -363.071977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.071977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.364479 (E_RNA) where: Base-Base interactions energy: -250.044 where: short stacking energy: -117.363 Base-Backbone interact. energy: -0.981 local terms energy: -112.339914 where: bonds (distance) C4'-P energy: -17.899 bonds (distance) P-C4' energy: -19.905 flat angles C4'-P-C4' energy: -25.593 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -29.687 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -327.052488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.052488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.108130 (E_RNA) where: Base-Base interactions energy: -226.850 where: short stacking energy: -96.758 Base-Backbone interact. energy: -0.228 local terms energy: -100.029732 where: bonds (distance) C4'-P energy: -17.740 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -21.389 flat angles P-C4'-P energy: -16.246 tors. eta vs tors. theta energy: -18.354 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -309.683383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.683383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.982072 (E_RNA) where: Base-Base interactions energy: -215.989 where: short stacking energy: -85.464 Base-Backbone interact. energy: 0.649 local terms energy: -94.642085 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -17.191 flat angles C4'-P-C4' energy: -15.549 flat angles P-C4'-P energy: -13.851 tors. eta vs tors. theta energy: -22.897 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -314.195247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.195247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.518878 (E_RNA) where: Base-Base interactions energy: -205.393 where: short stacking energy: -82.338 Base-Backbone interact. energy: -0.876 local terms energy: -108.250127 where: bonds (distance) C4'-P energy: -21.516 bonds (distance) P-C4' energy: -24.312 flat angles C4'-P-C4' energy: -21.897 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -19.747 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -299.181493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.181493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.699070 (E_RNA) where: Base-Base interactions energy: -193.988 where: short stacking energy: -78.205 Base-Backbone interact. energy: -0.131 local terms energy: -105.579776 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -22.915 flat angles P-C4'-P energy: -9.218 tors. eta vs tors. theta energy: -19.322 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -408.743989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.743989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.852023 (E_RNA) where: Base-Base interactions energy: -281.361 where: short stacking energy: -120.717 Base-Backbone interact. energy: -1.597 local terms energy: -125.894816 where: bonds (distance) C4'-P energy: -25.839 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -22.166 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -31.594 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -393.976879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.976879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.043537 (E_RNA) where: Base-Base interactions energy: -271.318 where: short stacking energy: -113.935 Base-Backbone interact. energy: -0.052 local terms energy: -122.673602 where: bonds (distance) C4'-P energy: -20.394 bonds (distance) P-C4' energy: -31.266 flat angles C4'-P-C4' energy: -27.320 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -23.710 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -368.513544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.513544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.710045 (E_RNA) where: Base-Base interactions energy: -245.885 where: short stacking energy: -100.188 Base-Backbone interact. energy: 0.718 local terms energy: -123.543465 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -25.076 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -23.155 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -345.458395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.458395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.513740 (E_RNA) where: Base-Base interactions energy: -239.164 where: short stacking energy: -92.660 Base-Backbone interact. energy: -1.263 local terms energy: -105.087070 where: bonds (distance) C4'-P energy: -18.895 bonds (distance) P-C4' energy: -23.580 flat angles C4'-P-C4' energy: -20.762 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -21.195 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -356.634299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.634299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.779198 (E_RNA) where: Base-Base interactions energy: -255.823 where: short stacking energy: -112.058 Base-Backbone interact. energy: -0.300 local terms energy: -100.656598 where: bonds (distance) C4'-P energy: -15.961 bonds (distance) P-C4' energy: -23.590 flat angles C4'-P-C4' energy: -22.227 flat angles P-C4'-P energy: -13.584 tors. eta vs tors. theta energy: -25.295 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -325.718898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.718898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.812025 (E_RNA) where: Base-Base interactions energy: -220.851 where: short stacking energy: -98.071 Base-Backbone interact. energy: -0.848 local terms energy: -109.112755 where: bonds (distance) C4'-P energy: -24.208 bonds (distance) P-C4' energy: -22.409 flat angles C4'-P-C4' energy: -21.500 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -19.155 Dist. restrs. and SS energy: 5.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -340.151487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.151487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.151487 (E_RNA) where: Base-Base interactions energy: -241.912 where: short stacking energy: -95.336 Base-Backbone interact. energy: -1.072 local terms energy: -97.167458 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -14.397 flat angles C4'-P-C4' energy: -23.456 flat angles P-C4'-P energy: -14.649 tors. eta vs tors. theta energy: -20.223 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -315.171409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.171409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.437299 (E_RNA) where: Base-Base interactions energy: -218.563 where: short stacking energy: -86.657 Base-Backbone interact. energy: -0.745 local terms energy: -96.129093 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -14.083 flat angles C4'-P-C4' energy: -19.576 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -15.216 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -310.782443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.782443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.865676 (E_RNA) where: Base-Base interactions energy: -211.201 where: short stacking energy: -82.132 Base-Backbone interact. energy: -0.533 local terms energy: -99.131844 where: bonds (distance) C4'-P energy: -19.683 bonds (distance) P-C4' energy: -20.803 flat angles C4'-P-C4' energy: -23.890 flat angles P-C4'-P energy: -16.910 tors. eta vs tors. theta energy: -17.846 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -284.692016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.692016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.723697 (E_RNA) where: Base-Base interactions energy: -198.336 where: short stacking energy: -86.547 Base-Backbone interact. energy: -0.106 local terms energy: -95.281344 where: bonds (distance) C4'-P energy: -19.161 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -18.279 flat angles P-C4'-P energy: -14.036 tors. eta vs tors. theta energy: -17.302 Dist. restrs. and SS energy: 9.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -402.888442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.888442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.006380 (E_RNA) where: Base-Base interactions energy: -287.878 where: short stacking energy: -121.289 Base-Backbone interact. energy: -2.183 local terms energy: -112.945699 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -23.661 flat angles C4'-P-C4' energy: -27.321 flat angles P-C4'-P energy: -10.867 tors. eta vs tors. theta energy: -28.890 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -381.277944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.277944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.475332 (E_RNA) where: Base-Base interactions energy: -264.376 where: short stacking energy: -108.892 Base-Backbone interact. energy: -0.441 local terms energy: -116.658437 where: bonds (distance) C4'-P energy: -24.439 bonds (distance) P-C4' energy: -22.964 flat angles C4'-P-C4' energy: -27.891 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -20.129 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -355.525691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.525691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.553926 (E_RNA) where: Base-Base interactions energy: -237.700 where: short stacking energy: -96.854 Base-Backbone interact. energy: -1.433 local terms energy: -116.421130 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -25.874 flat angles C4'-P-C4' energy: -28.825 flat angles P-C4'-P energy: -18.563 tors. eta vs tors. theta energy: -19.252 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -360.981056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.981056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.981056 (E_RNA) where: Base-Base interactions energy: -252.079 where: short stacking energy: -108.693 Base-Backbone interact. energy: -0.655 local terms energy: -108.246811 where: bonds (distance) C4'-P energy: -16.665 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -23.682 flat angles P-C4'-P energy: -15.624 tors. eta vs tors. theta energy: -23.079 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -352.945708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.945708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.132669 (E_RNA) where: Base-Base interactions energy: -260.177 where: short stacking energy: -105.483 Base-Backbone interact. energy: -1.688 local terms energy: -91.268067 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -15.859 flat angles C4'-P-C4' energy: -15.789 flat angles P-C4'-P energy: -15.130 tors. eta vs tors. theta energy: -20.035 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -353.445154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.445154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.494412 (E_RNA) where: Base-Base interactions energy: -243.309 where: short stacking energy: -92.106 Base-Backbone interact. energy: -1.996 local terms energy: -108.189697 where: bonds (distance) C4'-P energy: -21.915 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -26.147 flat angles P-C4'-P energy: -12.999 tors. eta vs tors. theta energy: -22.719 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -297.435963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.435963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.675847 (E_RNA) where: Base-Base interactions energy: -203.800 where: short stacking energy: -91.040 Base-Backbone interact. energy: -0.305 local terms energy: -101.570860 where: bonds (distance) C4'-P energy: -17.894 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -18.030 flat angles P-C4'-P energy: -16.343 tors. eta vs tors. theta energy: -20.777 Dist. restrs. and SS energy: 8.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -315.555055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.555055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.973268 (E_RNA) where: Base-Base interactions energy: -213.585 where: short stacking energy: -81.773 Base-Backbone interact. energy: -0.470 local terms energy: -101.918207 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -24.981 flat angles P-C4'-P energy: -14.301 tors. eta vs tors. theta energy: -13.993 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -307.148810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.148810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.425345 (E_RNA) where: Base-Base interactions energy: -218.062 where: short stacking energy: -81.511 Base-Backbone interact. energy: -0.333 local terms energy: -89.030465 where: bonds (distance) C4'-P energy: -14.945 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -25.481 flat angles P-C4'-P energy: -8.125 tors. eta vs tors. theta energy: -12.766 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -279.479895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.479895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.060024 (E_RNA) where: Base-Base interactions energy: -194.779 where: short stacking energy: -73.974 Base-Backbone interact. energy: -0.491 local terms energy: -84.790081 where: bonds (distance) C4'-P energy: -14.160 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -20.489 flat angles P-C4'-P energy: -10.910 tors. eta vs tors. theta energy: -16.070 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -395.089936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.089936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.164465 (E_RNA) where: Base-Base interactions energy: -278.409 where: short stacking energy: -117.069 Base-Backbone interact. energy: -0.459 local terms energy: -116.296259 where: bonds (distance) C4'-P energy: -22.246 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -28.272 flat angles P-C4'-P energy: -15.190 tors. eta vs tors. theta energy: -24.197 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -396.445103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.445103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.696225 (E_RNA) where: Base-Base interactions energy: -271.554 where: short stacking energy: -113.483 Base-Backbone interact. energy: -0.407 local terms energy: -124.735862 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -20.877 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -29.347 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -358.123313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.123313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.406344 (E_RNA) where: Base-Base interactions energy: -246.547 where: short stacking energy: -108.884 Base-Backbone interact. energy: -0.382 local terms energy: -111.477229 where: bonds (distance) C4'-P energy: -22.088 bonds (distance) P-C4' energy: -24.794 flat angles C4'-P-C4' energy: -24.836 flat angles P-C4'-P energy: -15.521 tors. eta vs tors. theta energy: -24.237 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -357.161333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.161333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.253783 (E_RNA) where: Base-Base interactions energy: -236.223 where: short stacking energy: -96.712 Base-Backbone interact. energy: 1.712 local terms energy: -122.742939 where: bonds (distance) C4'-P energy: -25.368 bonds (distance) P-C4' energy: -22.265 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -22.991 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -367.071056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.071056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.314278 (E_RNA) where: Base-Base interactions energy: -254.938 where: short stacking energy: -108.286 Base-Backbone interact. energy: -0.276 local terms energy: -112.100469 where: bonds (distance) C4'-P energy: -22.750 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -27.153 flat angles P-C4'-P energy: -16.681 tors. eta vs tors. theta energy: -19.370 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -355.711522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.711522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.398718 (E_RNA) where: Base-Base interactions energy: -242.283 where: short stacking energy: -92.505 Base-Backbone interact. energy: -0.066 local terms energy: -114.049422 where: bonds (distance) C4'-P energy: -22.841 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -27.474 flat angles P-C4'-P energy: -12.646 tors. eta vs tors. theta energy: -25.665 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -311.236614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.236614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.628017 (E_RNA) where: Base-Base interactions energy: -215.032 where: short stacking energy: -88.193 Base-Backbone interact. energy: -1.673 local terms energy: -94.923559 where: bonds (distance) C4'-P energy: -15.198 bonds (distance) P-C4' energy: -24.242 flat angles C4'-P-C4' energy: -22.854 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -12.298 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -273.216503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.216503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.290951 (E_RNA) where: Base-Base interactions energy: -190.420 where: short stacking energy: -83.765 Base-Backbone interact. energy: -1.162 local terms energy: -88.708246 where: bonds (distance) C4'-P energy: -15.063 bonds (distance) P-C4' energy: -17.189 flat angles C4'-P-C4' energy: -24.970 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -12.987 Dist. restrs. and SS energy: 7.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -300.673185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.673185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.033412 (E_RNA) where: Base-Base interactions energy: -195.733 where: short stacking energy: -77.015 Base-Backbone interact. energy: 0.252 local terms energy: -105.552315 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -26.676 flat angles C4'-P-C4' energy: -24.165 flat angles P-C4'-P energy: -13.333 tors. eta vs tors. theta energy: -18.117 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -289.187841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.187841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.632266 (E_RNA) where: Base-Base interactions energy: -196.369 where: short stacking energy: -75.227 Base-Backbone interact. energy: -0.359 local terms energy: -92.904271 where: bonds (distance) C4'-P energy: -19.817 bonds (distance) P-C4' energy: -22.189 flat angles C4'-P-C4' energy: -24.686 flat angles P-C4'-P energy: -17.271 tors. eta vs tors. theta energy: -8.940 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -400.157382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.157382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.351574 (E_RNA) where: Base-Base interactions energy: -281.521 where: short stacking energy: -120.035 Base-Backbone interact. energy: -0.459 local terms energy: -118.371461 where: bonds (distance) C4'-P energy: -27.163 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -24.521 flat angles P-C4'-P energy: -14.863 tors. eta vs tors. theta energy: -25.752 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -412.914905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.914905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.034793 (E_RNA) where: Base-Base interactions energy: -290.844 where: short stacking energy: -126.583 Base-Backbone interact. energy: -0.964 local terms energy: -121.226396 where: bonds (distance) C4'-P energy: -27.875 bonds (distance) P-C4' energy: -19.703 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -8.115 tors. eta vs tors. theta energy: -37.159 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -361.068458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.068458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.218847 (E_RNA) where: Base-Base interactions energy: -245.444 where: short stacking energy: -105.319 Base-Backbone interact. energy: 0.395 local terms energy: -116.169979 where: bonds (distance) C4'-P energy: -22.841 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -27.463 flat angles P-C4'-P energy: -15.562 tors. eta vs tors. theta energy: -24.171 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -373.876922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.876922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.076925 (E_RNA) where: Base-Base interactions energy: -257.372 where: short stacking energy: -116.274 Base-Backbone interact. energy: 0.424 local terms energy: -117.128949 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -25.921 flat angles P-C4'-P energy: -14.305 tors. eta vs tors. theta energy: -26.855 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -349.877123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.877123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.907447 (E_RNA) where: Base-Base interactions energy: -240.321 where: short stacking energy: -89.224 Base-Backbone interact. energy: -0.372 local terms energy: -109.214177 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -25.774 flat angles P-C4'-P energy: -16.542 tors. eta vs tors. theta energy: -18.147 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -353.518971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.518971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.659024 (E_RNA) where: Base-Base interactions energy: -236.947 where: short stacking energy: -88.609 Base-Backbone interact. energy: -1.577 local terms energy: -115.135242 where: bonds (distance) C4'-P energy: -22.225 bonds (distance) P-C4' energy: -26.157 flat angles C4'-P-C4' energy: -22.967 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -25.157 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -309.893986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.893986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.012532 (E_RNA) where: Base-Base interactions energy: -224.409 where: short stacking energy: -86.100 Base-Backbone interact. energy: -0.254 local terms energy: -85.350337 where: bonds (distance) C4'-P energy: -10.276 bonds (distance) P-C4' energy: -23.486 flat angles C4'-P-C4' energy: -26.542 flat angles P-C4'-P energy: -9.997 tors. eta vs tors. theta energy: -15.049 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -320.246129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.246129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.423660 (E_RNA) where: Base-Base interactions energy: -222.928 where: short stacking energy: -88.527 Base-Backbone interact. energy: -0.068 local terms energy: -97.427770 where: bonds (distance) C4'-P energy: -20.714 bonds (distance) P-C4' energy: -23.312 flat angles C4'-P-C4' energy: -17.903 flat angles P-C4'-P energy: -15.832 tors. eta vs tors. theta energy: -19.667 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -270.217009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.217009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.750770 (E_RNA) where: Base-Base interactions energy: -188.227 where: short stacking energy: -81.127 Base-Backbone interact. energy: -1.012 local terms energy: -88.512336 where: bonds (distance) C4'-P energy: -18.935 bonds (distance) P-C4' energy: -19.042 flat angles C4'-P-C4' energy: -20.898 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -9.702 Dist. restrs. and SS energy: 7.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -304.401607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.401607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.914762 (E_RNA) where: Base-Base interactions energy: -209.513 where: short stacking energy: -82.308 Base-Backbone interact. energy: 0.964 local terms energy: -96.365339 where: bonds (distance) C4'-P energy: -19.430 bonds (distance) P-C4' energy: -22.459 flat angles C4'-P-C4' energy: -24.494 flat angles P-C4'-P energy: -15.169 tors. eta vs tors. theta energy: -14.814 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -414.990530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.990530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.141938 (E_RNA) where: Base-Base interactions energy: -281.142 where: short stacking energy: -130.649 Base-Backbone interact. energy: 1.315 local terms energy: -135.315088 where: bonds (distance) C4'-P energy: -29.882 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -29.584 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -380.486635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.486635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.758225 (E_RNA) where: Base-Base interactions energy: -267.956 where: short stacking energy: -123.995 Base-Backbone interact. energy: -0.280 local terms energy: -112.522169 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -21.546 flat angles C4'-P-C4' energy: -23.472 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -23.510 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -380.032538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.032538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.115685 (E_RNA) where: Base-Base interactions energy: -268.271 where: short stacking energy: -106.593 Base-Backbone interact. energy: 0.607 local terms energy: -112.451225 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -22.957 flat angles P-C4'-P energy: -13.045 tors. eta vs tors. theta energy: -28.325 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -362.056428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.056428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.230382 (E_RNA) where: Base-Base interactions energy: -241.550 where: short stacking energy: -98.019 Base-Backbone interact. energy: -0.441 local terms energy: -120.239184 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -23.019 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -23.988 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -340.841974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.841974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.056405 (E_RNA) where: Base-Base interactions energy: -231.484 where: short stacking energy: -95.056 Base-Backbone interact. energy: -0.258 local terms energy: -109.314108 where: bonds (distance) C4'-P energy: -24.514 bonds (distance) P-C4' energy: -23.587 flat angles C4'-P-C4' energy: -25.395 flat angles P-C4'-P energy: -16.789 tors. eta vs tors. theta energy: -19.029 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -352.638811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.638811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.819690 (E_RNA) where: Base-Base interactions energy: -238.107 where: short stacking energy: -94.212 Base-Backbone interact. energy: -2.162 local terms energy: -112.549966 where: bonds (distance) C4'-P energy: -24.725 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -22.016 flat angles P-C4'-P energy: -19.115 tors. eta vs tors. theta energy: -23.226 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -316.248507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.248507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.557719 (E_RNA) where: Base-Base interactions energy: -214.729 where: short stacking energy: -86.348 Base-Backbone interact. energy: 0.276 local terms energy: -102.104904 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -28.660 flat angles P-C4'-P energy: -14.271 tors. eta vs tors. theta energy: -11.709 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -300.345946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.345946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.689038 (E_RNA) where: Base-Base interactions energy: -217.480 where: short stacking energy: -83.715 Base-Backbone interact. energy: 4.329 local terms energy: -87.538006 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -20.071 flat angles C4'-P-C4' energy: -23.139 flat angles P-C4'-P energy: -5.624 tors. eta vs tors. theta energy: -10.908 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -294.635586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.635586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.935100 (E_RNA) where: Base-Base interactions energy: -214.197 where: short stacking energy: -84.717 Base-Backbone interact. energy: 2.527 local terms energy: -83.265633 where: bonds (distance) C4'-P energy: -12.791 bonds (distance) P-C4' energy: -22.507 flat angles C4'-P-C4' energy: -17.396 flat angles P-C4'-P energy: -14.136 tors. eta vs tors. theta energy: -16.436 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -261.474475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.474475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.556478 (E_RNA) where: Base-Base interactions energy: -189.626 where: short stacking energy: -75.819 Base-Backbone interact. energy: 0.055 local terms energy: -77.984915 where: bonds (distance) C4'-P energy: -13.311 bonds (distance) P-C4' energy: -23.942 flat angles C4'-P-C4' energy: -19.010 flat angles P-C4'-P energy: -11.098 tors. eta vs tors. theta energy: -10.623 Dist. restrs. and SS energy: 6.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -408.434637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.434637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.434637 (E_RNA) where: Base-Base interactions energy: -279.451 where: short stacking energy: -115.223 Base-Backbone interact. energy: -0.581 local terms energy: -128.403010 where: bonds (distance) C4'-P energy: -27.797 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -27.506 flat angles P-C4'-P energy: -15.903 tors. eta vs tors. theta energy: -29.682 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -362.064129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.064129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.148618 (E_RNA) where: Base-Base interactions energy: -253.328 where: short stacking energy: -99.600 Base-Backbone interact. energy: -1.437 local terms energy: -107.383431 where: bonds (distance) C4'-P energy: -18.528 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -22.286 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -18.074 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -360.381803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.381803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.411230 (E_RNA) where: Base-Base interactions energy: -250.557 where: short stacking energy: -98.944 Base-Backbone interact. energy: 1.494 local terms energy: -111.348045 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -24.090 flat angles P-C4'-P energy: -14.033 tors. eta vs tors. theta energy: -22.202 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -337.109315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.109315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.432925 (E_RNA) where: Base-Base interactions energy: -233.997 where: short stacking energy: -90.460 Base-Backbone interact. energy: -1.676 local terms energy: -101.759756 where: bonds (distance) C4'-P energy: -21.149 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -22.944 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -14.228 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -359.247495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.247495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.300448 (E_RNA) where: Base-Base interactions energy: -244.747 where: short stacking energy: -108.005 Base-Backbone interact. energy: -0.432 local terms energy: -114.121856 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -27.067 flat angles P-C4'-P energy: -9.704 tors. eta vs tors. theta energy: -26.619 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -321.573564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.573564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.616930 (E_RNA) where: Base-Base interactions energy: -222.607 where: short stacking energy: -86.706 Base-Backbone interact. energy: -0.649 local terms energy: -98.360959 where: bonds (distance) C4'-P energy: -20.829 bonds (distance) P-C4' energy: -19.002 flat angles C4'-P-C4' energy: -21.677 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -16.940 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -322.347762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.347762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.400581 (E_RNA) where: Base-Base interactions energy: -223.155 where: short stacking energy: -86.544 Base-Backbone interact. energy: 4.468 local terms energy: -103.713856 where: bonds (distance) C4'-P energy: -21.284 bonds (distance) P-C4' energy: -22.780 flat angles C4'-P-C4' energy: -24.468 flat angles P-C4'-P energy: -15.823 tors. eta vs tors. theta energy: -19.359 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -296.412148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.412148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.637044 (E_RNA) where: Base-Base interactions energy: -212.274 where: short stacking energy: -87.399 Base-Backbone interact. energy: -0.516 local terms energy: -83.846608 where: bonds (distance) C4'-P energy: -15.158 bonds (distance) P-C4' energy: -19.794 flat angles C4'-P-C4' energy: -18.579 flat angles P-C4'-P energy: -10.736 tors. eta vs tors. theta energy: -19.580 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -294.518664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.518664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.613787 (E_RNA) where: Base-Base interactions energy: -202.488 where: short stacking energy: -74.076 Base-Backbone interact. energy: -0.475 local terms energy: -91.651287 where: bonds (distance) C4'-P energy: -19.104 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -19.806 flat angles P-C4'-P energy: -14.182 tors. eta vs tors. theta energy: -10.960 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -294.252047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.252047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.750241 (E_RNA) where: Base-Base interactions energy: -207.393 where: short stacking energy: -78.779 Base-Backbone interact. energy: -1.281 local terms energy: -95.075611 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -22.338 flat angles P-C4'-P energy: -12.020 tors. eta vs tors. theta energy: -12.632 Dist. restrs. and SS energy: 9.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -415.899402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.899402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.911686 (E_RNA) where: Base-Base interactions energy: -295.869 where: short stacking energy: -129.137 Base-Backbone interact. energy: 2.303 local terms energy: -122.346033 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -25.603 flat angles P-C4'-P energy: -14.902 tors. eta vs tors. theta energy: -31.309 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -382.010385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.010385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.057799 (E_RNA) where: Base-Base interactions energy: -266.504 where: short stacking energy: -103.788 Base-Backbone interact. energy: -1.132 local terms energy: -114.422573 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -23.835 flat angles C4'-P-C4' energy: -26.817 flat angles P-C4'-P energy: -16.128 tors. eta vs tors. theta energy: -22.848 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -357.371890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.371890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.394667 (E_RNA) where: Base-Base interactions energy: -238.727 where: short stacking energy: -103.871 Base-Backbone interact. energy: -1.264 local terms energy: -117.404173 where: bonds (distance) C4'-P energy: -19.422 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -24.431 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -29.237 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -363.955814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.955814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.005012 (E_RNA) where: Base-Base interactions energy: -250.353 where: short stacking energy: -99.001 Base-Backbone interact. energy: -0.550 local terms energy: -113.101562 where: bonds (distance) C4'-P energy: -21.489 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -27.907 flat angles P-C4'-P energy: -15.547 tors. eta vs tors. theta energy: -19.837 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -351.289535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.289535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.448607 (E_RNA) where: Base-Base interactions energy: -235.528 where: short stacking energy: -101.600 Base-Backbone interact. energy: -0.202 local terms energy: -115.718845 where: bonds (distance) C4'-P energy: -21.185 bonds (distance) P-C4' energy: -21.357 flat angles C4'-P-C4' energy: -27.528 flat angles P-C4'-P energy: -18.954 tors. eta vs tors. theta energy: -26.695 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -336.028870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.028870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.028870 (E_RNA) where: Base-Base interactions energy: -227.925 where: short stacking energy: -89.065 Base-Backbone interact. energy: -0.196 local terms energy: -107.908358 where: bonds (distance) C4'-P energy: -21.197 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -20.892 flat angles P-C4'-P energy: -18.241 tors. eta vs tors. theta energy: -19.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -299.699761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.699761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.996656 (E_RNA) where: Base-Base interactions energy: -214.430 where: short stacking energy: -82.601 Base-Backbone interact. energy: -0.546 local terms energy: -85.020841 where: bonds (distance) C4'-P energy: -27.193 bonds (distance) P-C4' energy: -20.192 flat angles C4'-P-C4' energy: -19.740 flat angles P-C4'-P energy: -5.830 tors. eta vs tors. theta energy: -12.066 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -318.743667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.743667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.957664 (E_RNA) where: Base-Base interactions energy: -219.314 where: short stacking energy: -83.687 Base-Backbone interact. energy: -0.387 local terms energy: -99.255955 where: bonds (distance) C4'-P energy: -22.999 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -21.194 flat angles P-C4'-P energy: -11.958 tors. eta vs tors. theta energy: -21.350 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -292.199948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.199948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.234426 (E_RNA) where: Base-Base interactions energy: -209.483 where: short stacking energy: -87.367 Base-Backbone interact. energy: 2.232 local terms energy: -90.983243 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -22.243 flat angles C4'-P-C4' energy: -19.336 flat angles P-C4'-P energy: -11.246 tors. eta vs tors. theta energy: -15.870 Dist. restrs. and SS energy: 6.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -292.161823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.161823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.305558 (E_RNA) where: Base-Base interactions energy: -200.231 where: short stacking energy: -73.565 Base-Backbone interact. energy: -0.115 local terms energy: -91.959932 where: bonds (distance) C4'-P energy: -19.414 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -28.496 flat angles P-C4'-P energy: -8.441 tors. eta vs tors. theta energy: -8.979 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -403.368857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.368857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.898208 (E_RNA) where: Base-Base interactions energy: -278.260 where: short stacking energy: -118.380 Base-Backbone interact. energy: 1.195 local terms energy: -126.833908 where: bonds (distance) C4'-P energy: -26.568 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -25.400 flat angles P-C4'-P energy: -19.556 tors. eta vs tors. theta energy: -25.830 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -398.743187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.743187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.972505 (E_RNA) where: Base-Base interactions energy: -275.190 where: short stacking energy: -115.376 Base-Backbone interact. energy: -1.456 local terms energy: -122.326748 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -21.042 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -27.138 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -371.519523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.519523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.631357 (E_RNA) where: Base-Base interactions energy: -255.392 where: short stacking energy: -109.307 Base-Backbone interact. energy: 0.293 local terms energy: -116.533150 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -22.461 flat angles C4'-P-C4' energy: -25.548 flat angles P-C4'-P energy: -16.467 tors. eta vs tors. theta energy: -25.275 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -368.146015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.146015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.408473 (E_RNA) where: Base-Base interactions energy: -259.497 where: short stacking energy: -111.635 Base-Backbone interact. energy: 0.008 local terms energy: -108.918816 where: bonds (distance) C4'-P energy: -23.740 bonds (distance) P-C4' energy: -19.924 flat angles C4'-P-C4' energy: -26.053 flat angles P-C4'-P energy: -15.519 tors. eta vs tors. theta energy: -23.684 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -355.592169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.592169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.714066 (E_RNA) where: Base-Base interactions energy: -249.950 where: short stacking energy: -106.192 Base-Backbone interact. energy: -0.435 local terms energy: -105.329369 where: bonds (distance) C4'-P energy: -20.926 bonds (distance) P-C4' energy: -17.071 flat angles C4'-P-C4' energy: -26.013 flat angles P-C4'-P energy: -16.554 tors. eta vs tors. theta energy: -24.765 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -329.334648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.334648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.471456 (E_RNA) where: Base-Base interactions energy: -230.146 where: short stacking energy: -95.645 Base-Backbone interact. energy: 2.284 local terms energy: -101.609745 where: bonds (distance) C4'-P energy: -21.616 bonds (distance) P-C4' energy: -23.784 flat angles C4'-P-C4' energy: -22.624 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: -16.986 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -306.171101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.171101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.171101 (E_RNA) where: Base-Base interactions energy: -223.814 where: short stacking energy: -83.544 Base-Backbone interact. energy: -2.074 local terms energy: -80.283449 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -13.387 flat angles C4'-P-C4' energy: -20.956 flat angles P-C4'-P energy: -13.867 tors. eta vs tors. theta energy: -10.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -328.725397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.725397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.341847 (E_RNA) where: Base-Base interactions energy: -214.663 where: short stacking energy: -85.051 Base-Backbone interact. energy: -1.202 local terms energy: -113.477242 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -26.716 flat angles P-C4'-P energy: -13.272 tors. eta vs tors. theta energy: -19.892 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -275.610315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.610315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.330610 (E_RNA) where: Base-Base interactions energy: -182.891 where: short stacking energy: -79.826 Base-Backbone interact. energy: 0.128 local terms energy: -100.566658 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -22.862 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -13.441 tors. eta vs tors. theta energy: -15.137 Dist. restrs. and SS energy: 7.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -322.161123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.161123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.549244 (E_RNA) where: Base-Base interactions energy: -224.634 where: short stacking energy: -90.335 Base-Backbone interact. energy: -1.199 local terms energy: -96.715659 where: bonds (distance) C4'-P energy: -13.955 bonds (distance) P-C4' energy: -19.431 flat angles C4'-P-C4' energy: -26.157 flat angles P-C4'-P energy: -17.582 tors. eta vs tors. theta energy: -19.591 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -421.322956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.322956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.439912 (E_RNA) where: Base-Base interactions energy: -289.204 where: short stacking energy: -132.629 Base-Backbone interact. energy: -0.827 local terms energy: -131.408992 where: bonds (distance) C4'-P energy: -29.676 bonds (distance) P-C4' energy: -20.124 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -31.420 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -390.283804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.283804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.461350 (E_RNA) where: Base-Base interactions energy: -269.010 where: short stacking energy: -109.192 Base-Backbone interact. energy: -1.074 local terms energy: -120.377439 where: bonds (distance) C4'-P energy: -20.850 bonds (distance) P-C4' energy: -24.840 flat angles C4'-P-C4' energy: -27.946 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -26.287 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -360.423714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.423714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.537639 (E_RNA) where: Base-Base interactions energy: -248.917 where: short stacking energy: -102.056 Base-Backbone interact. energy: -0.726 local terms energy: -110.894861 where: bonds (distance) C4'-P energy: -20.700 bonds (distance) P-C4' energy: -23.729 flat angles C4'-P-C4' energy: -24.513 flat angles P-C4'-P energy: -17.451 tors. eta vs tors. theta energy: -24.502 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -372.669979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.669979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.811851 (E_RNA) where: Base-Base interactions energy: -254.146 where: short stacking energy: -109.578 Base-Backbone interact. energy: 0.985 local terms energy: -119.650815 where: bonds (distance) C4'-P energy: -27.988 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -26.115 flat angles P-C4'-P energy: -14.553 tors. eta vs tors. theta energy: -26.385 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -331.353167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.353167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.132769 (E_RNA) where: Base-Base interactions energy: -228.352 where: short stacking energy: -96.854 Base-Backbone interact. energy: -0.780 local terms energy: -103.000166 where: bonds (distance) C4'-P energy: -17.405 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -18.842 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -19.561 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -345.699843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.699843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.856711 (E_RNA) where: Base-Base interactions energy: -230.204 where: short stacking energy: -95.806 Base-Backbone interact. energy: -0.122 local terms energy: -115.530774 where: bonds (distance) C4'-P energy: -21.542 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -26.972 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: -21.772 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -327.959648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.959648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.094025 (E_RNA) where: Base-Base interactions energy: -222.335 where: short stacking energy: -93.896 Base-Backbone interact. energy: -1.267 local terms energy: -104.492242 where: bonds (distance) C4'-P energy: -21.791 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -21.006 flat angles P-C4'-P energy: -16.603 tors. eta vs tors. theta energy: -20.032 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -304.328903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.328903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.622133 (E_RNA) where: Base-Base interactions energy: -211.384 where: short stacking energy: -80.515 Base-Backbone interact. energy: -0.494 local terms energy: -92.743643 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -17.778 flat angles C4'-P-C4' energy: -26.627 flat angles P-C4'-P energy: -13.601 tors. eta vs tors. theta energy: -11.727 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -323.341226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.341226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.350076 (E_RNA) where: Base-Base interactions energy: -223.534 where: short stacking energy: -94.375 Base-Backbone interact. energy: 2.157 local terms energy: -101.973042 where: bonds (distance) C4'-P energy: -14.574 bonds (distance) P-C4' energy: -21.272 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -15.862 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -288.712245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.712245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.279417 (E_RNA) where: Base-Base interactions energy: -198.599 where: short stacking energy: -75.454 Base-Backbone interact. energy: -0.725 local terms energy: -96.008993 where: bonds (distance) C4'-P energy: -17.976 bonds (distance) P-C4' energy: -24.502 flat angles C4'-P-C4' energy: -24.155 flat angles P-C4'-P energy: -11.913 tors. eta vs tors. theta energy: -17.462 Dist. restrs. and SS energy: 6.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -411.068970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.068970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.150066 (E_RNA) where: Base-Base interactions energy: -286.473 where: short stacking energy: -119.156 Base-Backbone interact. energy: -1.724 local terms energy: -122.953105 where: bonds (distance) C4'-P energy: -22.138 bonds (distance) P-C4' energy: -24.623 flat angles C4'-P-C4' energy: -29.222 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: -28.746 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -370.724926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.724926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.746132 (E_RNA) where: Base-Base interactions energy: -254.333 where: short stacking energy: -105.824 Base-Backbone interact. energy: -1.613 local terms energy: -114.799977 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -27.551 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -18.585 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -355.370573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.370573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.463091 (E_RNA) where: Base-Base interactions energy: -250.832 where: short stacking energy: -103.859 Base-Backbone interact. energy: 0.738 local terms energy: -105.369290 where: bonds (distance) C4'-P energy: -25.525 bonds (distance) P-C4' energy: -25.274 flat angles C4'-P-C4' energy: -19.644 flat angles P-C4'-P energy: -18.297 tors. eta vs tors. theta energy: -16.629 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -363.252090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.252090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.357394 (E_RNA) where: Base-Base interactions energy: -253.583 where: short stacking energy: -101.192 Base-Backbone interact. energy: -0.666 local terms energy: -109.108674 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -22.712 flat angles C4'-P-C4' energy: -23.524 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -23.478 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -321.994237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.994237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.398580 (E_RNA) where: Base-Base interactions energy: -230.881 where: short stacking energy: -95.655 Base-Backbone interact. energy: -0.607 local terms energy: -90.910719 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -24.437 flat angles P-C4'-P energy: -2.828 tors. eta vs tors. theta energy: -19.363 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -336.435914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.435914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.982749 (E_RNA) where: Base-Base interactions energy: -239.197 where: short stacking energy: -93.636 Base-Backbone interact. energy: -0.957 local terms energy: -96.828984 where: bonds (distance) C4'-P energy: -17.054 bonds (distance) P-C4' energy: -22.389 flat angles C4'-P-C4' energy: -24.138 flat angles P-C4'-P energy: -13.701 tors. eta vs tors. theta energy: -19.548 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -318.251661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.251661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.525317 (E_RNA) where: Base-Base interactions energy: -210.543 where: short stacking energy: -86.063 Base-Backbone interact. energy: 0.492 local terms energy: -108.474201 where: bonds (distance) C4'-P energy: -23.219 bonds (distance) P-C4' energy: -25.059 flat angles C4'-P-C4' energy: -26.833 flat angles P-C4'-P energy: -14.542 tors. eta vs tors. theta energy: -18.821 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -305.760282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.760282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.339848 (E_RNA) where: Base-Base interactions energy: -216.906 where: short stacking energy: -87.118 Base-Backbone interact. energy: 1.847 local terms energy: -91.281255 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -17.075 flat angles C4'-P-C4' energy: -16.154 flat angles P-C4'-P energy: -16.950 tors. eta vs tors. theta energy: -16.303 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -316.519565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.519565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.634949 (E_RNA) where: Base-Base interactions energy: -216.339 where: short stacking energy: -86.538 Base-Backbone interact. energy: -0.164 local terms energy: -100.131803 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -28.049 flat angles C4'-P-C4' energy: -20.556 flat angles P-C4'-P energy: -8.994 tors. eta vs tors. theta energy: -20.753 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -286.157683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.157683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.915143 (E_RNA) where: Base-Base interactions energy: -204.738 where: short stacking energy: -82.093 Base-Backbone interact. energy: -0.275 local terms energy: -87.902521 where: bonds (distance) C4'-P energy: -10.875 bonds (distance) P-C4' energy: -15.674 flat angles C4'-P-C4' energy: -22.496 flat angles P-C4'-P energy: -16.207 tors. eta vs tors. theta energy: -22.650 Dist. restrs. and SS energy: 6.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -419.095128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.095128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.210724 (E_RNA) where: Base-Base interactions energy: -286.418 where: short stacking energy: -122.521 Base-Backbone interact. energy: -2.290 local terms energy: -130.503032 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -27.331 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -28.872 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -377.146845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.146845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.310788 (E_RNA) where: Base-Base interactions energy: -263.042 where: short stacking energy: -106.064 Base-Backbone interact. energy: -0.829 local terms energy: -113.439898 where: bonds (distance) C4'-P energy: -21.106 bonds (distance) P-C4' energy: -26.400 flat angles C4'-P-C4' energy: -27.949 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -19.443 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -362.036032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.036032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.073580 (E_RNA) where: Base-Base interactions energy: -247.026 where: short stacking energy: -100.908 Base-Backbone interact. energy: 0.450 local terms energy: -115.497232 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -22.465 flat angles P-C4'-P energy: -22.638 tors. eta vs tors. theta energy: -19.796 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -357.425610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.425610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.616450 (E_RNA) where: Base-Base interactions energy: -245.407 where: short stacking energy: -102.271 Base-Backbone interact. energy: 0.763 local terms energy: -112.972648 where: bonds (distance) C4'-P energy: -22.006 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -21.872 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -20.117 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -339.120983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.120983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.258617 (E_RNA) where: Base-Base interactions energy: -230.538 where: short stacking energy: -90.018 Base-Backbone interact. energy: -1.306 local terms energy: -107.415006 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -19.884 flat angles C4'-P-C4' energy: -23.027 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -22.304 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -330.995501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.995501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.165599 (E_RNA) where: Base-Base interactions energy: -220.979 where: short stacking energy: -89.194 Base-Backbone interact. energy: 0.161 local terms energy: -110.348236 where: bonds (distance) C4'-P energy: -28.471 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -21.429 flat angles P-C4'-P energy: -14.599 tors. eta vs tors. theta energy: -20.559 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -348.498756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.498756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.537991 (E_RNA) where: Base-Base interactions energy: -243.145 where: short stacking energy: -109.643 Base-Backbone interact. energy: -0.396 local terms energy: -104.996658 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -20.056 flat angles C4'-P-C4' energy: -20.402 flat angles P-C4'-P energy: -15.599 tors. eta vs tors. theta energy: -29.089 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -317.637099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.637099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.716460 (E_RNA) where: Base-Base interactions energy: -227.876 where: short stacking energy: -92.143 Base-Backbone interact. energy: 1.727 local terms energy: -91.567849 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -8.822 flat angles C4'-P-C4' energy: -19.744 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -21.068 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -294.946563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.946563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.224567 (E_RNA) where: Base-Base interactions energy: -208.599 where: short stacking energy: -95.057 Base-Backbone interact. energy: -0.917 local terms energy: -90.708327 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -15.832 flat angles C4'-P-C4' energy: -13.124 flat angles P-C4'-P energy: -10.541 tors. eta vs tors. theta energy: -25.802 Dist. restrs. and SS energy: 5.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -304.647667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.647667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.812117 (E_RNA) where: Base-Base interactions energy: -223.783 where: short stacking energy: -84.829 Base-Backbone interact. energy: 0.590 local terms energy: -81.619519 where: bonds (distance) C4'-P energy: -11.361 bonds (distance) P-C4' energy: -15.753 flat angles C4'-P-C4' energy: -22.127 flat angles P-C4'-P energy: -17.239 tors. eta vs tors. theta energy: -15.140 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -417.200479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.200479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.300339 (E_RNA) where: Base-Base interactions energy: -275.129 where: short stacking energy: -116.645 Base-Backbone interact. energy: -3.103 local terms energy: -139.068304 where: bonds (distance) C4'-P energy: -28.781 bonds (distance) P-C4' energy: -30.827 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -31.277 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -370.424368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.424368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.471600 (E_RNA) where: Base-Base interactions energy: -253.038 where: short stacking energy: -93.427 Base-Backbone interact. energy: -0.581 local terms energy: -116.853146 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -30.591 flat angles C4'-P-C4' energy: -28.399 flat angles P-C4'-P energy: -16.545 tors. eta vs tors. theta energy: -16.892 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -381.316480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.316480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.516383 (E_RNA) where: Base-Base interactions energy: -260.610 where: short stacking energy: -115.722 Base-Backbone interact. energy: -0.971 local terms energy: -119.935159 where: bonds (distance) C4'-P energy: -28.045 bonds (distance) P-C4' energy: -27.798 flat angles C4'-P-C4' energy: -22.611 flat angles P-C4'-P energy: -15.679 tors. eta vs tors. theta energy: -25.802 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -346.251168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.251168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.451674 (E_RNA) where: Base-Base interactions energy: -245.743 where: short stacking energy: -102.368 Base-Backbone interact. energy: -1.631 local terms energy: -99.078378 where: bonds (distance) C4'-P energy: -15.534 bonds (distance) P-C4' energy: -21.303 flat angles C4'-P-C4' energy: -25.030 flat angles P-C4'-P energy: -13.882 tors. eta vs tors. theta energy: -23.329 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -344.756270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.756270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.825643 (E_RNA) where: Base-Base interactions energy: -247.094 where: short stacking energy: -103.999 Base-Backbone interact. energy: 1.060 local terms energy: -98.791804 where: bonds (distance) C4'-P energy: -19.702 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -18.203 flat angles P-C4'-P energy: -10.151 tors. eta vs tors. theta energy: -27.345 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -332.694579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.694579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.848853 (E_RNA) where: Base-Base interactions energy: -231.793 where: short stacking energy: -95.205 Base-Backbone interact. energy: -0.382 local terms energy: -100.673546 where: bonds (distance) C4'-P energy: -22.937 bonds (distance) P-C4' energy: -26.819 flat angles C4'-P-C4' energy: -22.723 flat angles P-C4'-P energy: -8.581 tors. eta vs tors. theta energy: -19.613 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -304.610091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.610091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.803795 (E_RNA) where: Base-Base interactions energy: -207.658 where: short stacking energy: -85.295 Base-Backbone interact. energy: 1.436 local terms energy: -98.582736 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -25.292 flat angles C4'-P-C4' energy: -23.561 flat angles P-C4'-P energy: -11.494 tors. eta vs tors. theta energy: -17.996 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -305.910616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.910616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.240707 (E_RNA) where: Base-Base interactions energy: -212.048 where: short stacking energy: -89.915 Base-Backbone interact. energy: 1.168 local terms energy: -103.360486 where: bonds (distance) C4'-P energy: -24.725 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -15.795 flat angles P-C4'-P energy: -14.567 tors. eta vs tors. theta energy: -19.208 Dist. restrs. and SS energy: 8.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -305.781473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.781473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.000195 (E_RNA) where: Base-Base interactions energy: -214.360 where: short stacking energy: -86.125 Base-Backbone interact. energy: -0.506 local terms energy: -91.134271 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -16.094 flat angles C4'-P-C4' energy: -21.521 flat angles P-C4'-P energy: -8.238 tors. eta vs tors. theta energy: -20.711 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -320.449551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.449551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.791318 (E_RNA) where: Base-Base interactions energy: -227.266 where: short stacking energy: -83.498 Base-Backbone interact. energy: -0.366 local terms energy: -93.159720 where: bonds (distance) C4'-P energy: -19.702 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -18.607 flat angles P-C4'-P energy: -11.410 tors. eta vs tors. theta energy: -15.734 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -427.042527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.042527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.061256 (E_RNA) where: Base-Base interactions energy: -294.393 where: short stacking energy: -128.205 Base-Backbone interact. energy: -0.504 local terms energy: -132.164218 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -28.853 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -35.322 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -357.969229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.969229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.018020 (E_RNA) where: Base-Base interactions energy: -244.247 where: short stacking energy: -91.544 Base-Backbone interact. energy: -0.948 local terms energy: -112.823184 where: bonds (distance) C4'-P energy: -18.607 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -26.114 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -20.623 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -379.270783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.270783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.507398 (E_RNA) where: Base-Base interactions energy: -261.804 where: short stacking energy: -109.445 Base-Backbone interact. energy: -0.838 local terms energy: -116.865739 where: bonds (distance) C4'-P energy: -19.691 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -25.070 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -24.897 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -345.497781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.497781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.594787 (E_RNA) where: Base-Base interactions energy: -228.829 where: short stacking energy: -91.069 Base-Backbone interact. energy: -1.264 local terms energy: -115.501724 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -26.562 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -19.999 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -351.481183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.481183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.523190 (E_RNA) where: Base-Base interactions energy: -240.369 where: short stacking energy: -95.106 Base-Backbone interact. energy: -0.172 local terms energy: -110.982158 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -24.055 flat angles C4'-P-C4' energy: -27.663 flat angles P-C4'-P energy: -13.068 tors. eta vs tors. theta energy: -19.075 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -332.273275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.273275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.766279 (E_RNA) where: Base-Base interactions energy: -219.656 where: short stacking energy: -95.163 Base-Backbone interact. energy: -0.174 local terms energy: -112.936580 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -25.957 flat angles C4'-P-C4' energy: -22.240 flat angles P-C4'-P energy: -19.600 tors. eta vs tors. theta energy: -20.755 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -306.536859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.536859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.323114 (E_RNA) where: Base-Base interactions energy: -215.558 where: short stacking energy: -80.821 Base-Backbone interact. energy: -1.127 local terms energy: -97.280165 where: bonds (distance) C4'-P energy: -15.911 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -25.945 flat angles P-C4'-P energy: -14.972 tors. eta vs tors. theta energy: -18.006 Dist. restrs. and SS energy: 6.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.643 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -311.239407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.239407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.041611 (E_RNA) where: Base-Base interactions energy: -213.213 where: short stacking energy: -93.027 Base-Backbone interact. energy: -0.747 local terms energy: -98.080897 where: bonds (distance) C4'-P energy: -17.515 bonds (distance) P-C4' energy: -22.180 flat angles C4'-P-C4' energy: -23.436 flat angles P-C4'-P energy: -12.923 tors. eta vs tors. theta energy: -22.026 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -312.164432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.164432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.889736 (E_RNA) where: Base-Base interactions energy: -211.659 where: short stacking energy: -80.789 Base-Backbone interact. energy: -0.356 local terms energy: -100.874492 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -18.167 flat angles C4'-P-C4' energy: -21.050 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -13.276 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -311.681300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.681300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.320848 (E_RNA) where: Base-Base interactions energy: -216.485 where: short stacking energy: -94.492 Base-Backbone interact. energy: 0.435 local terms energy: -96.270564 where: bonds (distance) C4'-P energy: -18.235 bonds (distance) P-C4' energy: -28.448 flat angles C4'-P-C4' energy: -18.834 flat angles P-C4'-P energy: -9.125 tors. eta vs tors. theta energy: -21.629 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -432.193993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.193993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.365250 (E_RNA) where: Base-Base interactions energy: -308.174 where: short stacking energy: -135.635 Base-Backbone interact. energy: -2.041 local terms energy: -122.149726 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -22.724 flat angles P-C4'-P energy: -18.109 tors. eta vs tors. theta energy: -33.646 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -384.391951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.391951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.482535 (E_RNA) where: Base-Base interactions energy: -261.180 where: short stacking energy: -108.375 Base-Backbone interact. energy: -0.764 local terms energy: -122.538441 where: bonds (distance) C4'-P energy: -29.089 bonds (distance) P-C4' energy: -31.461 flat angles C4'-P-C4' energy: -24.539 flat angles P-C4'-P energy: -13.007 tors. eta vs tors. theta energy: -24.443 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -364.044714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.044714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.096645 (E_RNA) where: Base-Base interactions energy: -243.087 where: short stacking energy: -92.239 Base-Backbone interact. energy: -1.563 local terms energy: -119.446321 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -30.798 flat angles C4'-P-C4' energy: -24.788 flat angles P-C4'-P energy: -14.244 tors. eta vs tors. theta energy: -24.679 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -354.299229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.299229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.504359 (E_RNA) where: Base-Base interactions energy: -241.156 where: short stacking energy: -100.548 Base-Backbone interact. energy: -0.926 local terms energy: -112.422174 where: bonds (distance) C4'-P energy: -27.177 bonds (distance) P-C4' energy: -33.363 flat angles C4'-P-C4' energy: -21.628 flat angles P-C4'-P energy: -12.990 tors. eta vs tors. theta energy: -17.265 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -333.366398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.366398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.399426 (E_RNA) where: Base-Base interactions energy: -232.224 where: short stacking energy: -99.984 Base-Backbone interact. energy: 0.910 local terms energy: -102.187380 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -19.717 flat angles P-C4'-P energy: -15.895 tors. eta vs tors. theta energy: -19.110 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -320.833819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.833819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.310285 (E_RNA) where: Base-Base interactions energy: -221.086 where: short stacking energy: -85.604 Base-Backbone interact. energy: -1.190 local terms energy: -99.034044 where: bonds (distance) C4'-P energy: -22.722 bonds (distance) P-C4' energy: -24.239 flat angles C4'-P-C4' energy: -19.584 flat angles P-C4'-P energy: -17.330 tors. eta vs tors. theta energy: -15.159 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -313.160534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.160534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.169906 (E_RNA) where: Base-Base interactions energy: -218.377 where: short stacking energy: -84.332 Base-Backbone interact. energy: -1.870 local terms energy: -97.923538 where: bonds (distance) C4'-P energy: -19.347 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -22.261 flat angles P-C4'-P energy: -18.714 tors. eta vs tors. theta energy: -14.807 Dist. restrs. and SS energy: 5.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -315.274390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.274390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.596485 (E_RNA) where: Base-Base interactions energy: -225.191 where: short stacking energy: -85.274 Base-Backbone interact. energy: -0.832 local terms energy: -89.572903 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -24.927 flat angles P-C4'-P energy: -5.191 tors. eta vs tors. theta energy: -11.737 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -320.667150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.667150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.774399 (E_RNA) where: Base-Base interactions energy: -217.506 where: short stacking energy: -80.237 Base-Backbone interact. energy: -0.381 local terms energy: -102.886838 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -22.845 flat angles C4'-P-C4' energy: -19.992 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -20.167 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -317.674827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.674827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.027712 (E_RNA) where: Base-Base interactions energy: -228.420 where: short stacking energy: -85.185 Base-Backbone interact. energy: -0.505 local terms energy: -89.102707 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -15.315 flat angles C4'-P-C4' energy: -22.711 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -8.778 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -419.327947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.327947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.388161 (E_RNA) where: Base-Base interactions energy: -297.394 where: short stacking energy: -132.201 Base-Backbone interact. energy: -2.977 local terms energy: -119.016928 where: bonds (distance) C4'-P energy: -19.416 bonds (distance) P-C4' energy: -22.543 flat angles C4'-P-C4' energy: -25.958 flat angles P-C4'-P energy: -17.116 tors. eta vs tors. theta energy: -33.984 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -383.989164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.989164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.346319 (E_RNA) where: Base-Base interactions energy: -265.631 where: short stacking energy: -124.583 Base-Backbone interact. energy: -1.371 local terms energy: -117.343992 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -24.585 flat angles P-C4'-P energy: -12.998 tors. eta vs tors. theta energy: -28.615 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -366.136393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.136393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.195901 (E_RNA) where: Base-Base interactions energy: -247.090 where: short stacking energy: -102.919 Base-Backbone interact. energy: 0.901 local terms energy: -120.006830 where: bonds (distance) C4'-P energy: -26.315 bonds (distance) P-C4' energy: -28.639 flat angles C4'-P-C4' energy: -22.650 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -22.437 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -348.804144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.804144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.203827 (E_RNA) where: Base-Base interactions energy: -234.653 where: short stacking energy: -98.681 Base-Backbone interact. energy: -1.482 local terms energy: -113.068725 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -22.972 flat angles C4'-P-C4' energy: -25.585 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -20.551 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -315.323115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.323115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.386966 (E_RNA) where: Base-Base interactions energy: -216.786 where: short stacking energy: -81.265 Base-Backbone interact. energy: 0.442 local terms energy: -99.042536 where: bonds (distance) C4'-P energy: -22.706 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -22.266 flat angles P-C4'-P energy: -13.766 tors. eta vs tors. theta energy: -14.201 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -338.101393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.101393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.325555 (E_RNA) where: Base-Base interactions energy: -228.327 where: short stacking energy: -98.780 Base-Backbone interact. energy: -1.035 local terms energy: -110.362648 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -21.361 flat angles P-C4'-P energy: -14.812 tors. eta vs tors. theta energy: -20.581 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.399 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -330.961455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.961455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.187003 (E_RNA) where: Base-Base interactions energy: -230.945 where: short stacking energy: -98.670 Base-Backbone interact. energy: -0.030 local terms energy: -100.212017 where: bonds (distance) C4'-P energy: -18.504 bonds (distance) P-C4' energy: -23.006 flat angles C4'-P-C4' energy: -21.205 flat angles P-C4'-P energy: -17.728 tors. eta vs tors. theta energy: -19.769 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -301.758828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.758828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.514042 (E_RNA) where: Base-Base interactions energy: -207.690 where: short stacking energy: -80.177 Base-Backbone interact. energy: -1.160 local terms energy: -99.664017 where: bonds (distance) C4'-P energy: -25.301 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -17.027 flat angles P-C4'-P energy: -13.659 tors. eta vs tors. theta energy: -16.529 Dist. restrs. and SS energy: 6.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -291.842409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.842409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.450058 (E_RNA) where: Base-Base interactions energy: -209.842 where: short stacking energy: -80.076 Base-Backbone interact. energy: -0.089 local terms energy: -82.518763 where: bonds (distance) C4'-P energy: -10.953 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -23.478 flat angles P-C4'-P energy: -11.851 tors. eta vs tors. theta energy: -9.686 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -301.271755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.271755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.377559 (E_RNA) where: Base-Base interactions energy: -208.452 where: short stacking energy: -81.140 Base-Backbone interact. energy: 0.038 local terms energy: -92.963603 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -10.958 flat angles C4'-P-C4' energy: -20.888 flat angles P-C4'-P energy: -16.515 tors. eta vs tors. theta energy: -16.968 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -422.980571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.980571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.110574 (E_RNA) where: Base-Base interactions energy: -289.026 where: short stacking energy: -130.372 Base-Backbone interact. energy: -1.933 local terms energy: -132.151822 where: bonds (distance) C4'-P energy: -25.520 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -28.370 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -35.433 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -402.922605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.922605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.165089 (E_RNA) where: Base-Base interactions energy: -276.536 where: short stacking energy: -124.695 Base-Backbone interact. energy: -0.691 local terms energy: -125.938305 where: bonds (distance) C4'-P energy: -25.723 bonds (distance) P-C4' energy: -30.366 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -10.420 tors. eta vs tors. theta energy: -31.838 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -370.056622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.056622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.189281 (E_RNA) where: Base-Base interactions energy: -248.887 where: short stacking energy: -102.458 Base-Backbone interact. energy: -1.625 local terms energy: -119.677150 where: bonds (distance) C4'-P energy: -26.555 bonds (distance) P-C4' energy: -20.961 flat angles C4'-P-C4' energy: -26.847 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -25.117 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -360.825023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.825023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.941298 (E_RNA) where: Base-Base interactions energy: -241.477 where: short stacking energy: -101.238 Base-Backbone interact. energy: -0.693 local terms energy: -118.772088 where: bonds (distance) C4'-P energy: -30.475 bonds (distance) P-C4' energy: -21.788 flat angles C4'-P-C4' energy: -25.684 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -21.251 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -341.164250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.164250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.194026 (E_RNA) where: Base-Base interactions energy: -233.432 where: short stacking energy: -92.264 Base-Backbone interact. energy: -0.213 local terms energy: -107.549485 where: bonds (distance) C4'-P energy: -18.818 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -25.234 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -16.721 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -356.232362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.232362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.391954 (E_RNA) where: Base-Base interactions energy: -244.728 where: short stacking energy: -103.965 Base-Backbone interact. energy: 0.446 local terms energy: -112.109576 where: bonds (distance) C4'-P energy: -16.496 bonds (distance) P-C4' energy: -27.083 flat angles C4'-P-C4' energy: -23.223 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -23.893 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -340.794373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.794373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.179331 (E_RNA) where: Base-Base interactions energy: -229.337 where: short stacking energy: -93.380 Base-Backbone interact. energy: 0.360 local terms energy: -112.951171 where: bonds (distance) C4'-P energy: -26.563 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -23.138 flat angles P-C4'-P energy: -17.589 tors. eta vs tors. theta energy: -22.035 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.749 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -308.932231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.932231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.422737 (E_RNA) where: Base-Base interactions energy: -223.175 where: short stacking energy: -92.876 Base-Backbone interact. energy: 2.070 local terms energy: -95.317459 where: bonds (distance) C4'-P energy: -21.464 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -16.829 flat angles P-C4'-P energy: -14.100 tors. eta vs tors. theta energy: -19.701 Dist. restrs. and SS energy: 7.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -295.023233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.023233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.245202 (E_RNA) where: Base-Base interactions energy: -204.046 where: short stacking energy: -83.981 Base-Backbone interact. energy: -1.166 local terms energy: -90.033355 where: bonds (distance) C4'-P energy: -13.956 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -23.267 flat angles P-C4'-P energy: -9.513 tors. eta vs tors. theta energy: -19.348 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -301.710672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.710672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.191730 (E_RNA) where: Base-Base interactions energy: -205.621 where: short stacking energy: -90.465 Base-Backbone interact. energy: 8.225 local terms energy: -104.795004 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -25.133 flat angles P-C4'-P energy: -15.229 tors. eta vs tors. theta energy: -16.237 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -421.849097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.849097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.990701 (E_RNA) where: Base-Base interactions energy: -290.413 where: short stacking energy: -119.997 Base-Backbone interact. energy: -1.157 local terms energy: -130.419938 where: bonds (distance) C4'-P energy: -23.165 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -28.697 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -34.592 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -392.962236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.962236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.072257 (E_RNA) where: Base-Base interactions energy: -270.166 where: short stacking energy: -112.401 Base-Backbone interact. energy: -1.246 local terms energy: -121.660149 where: bonds (distance) C4'-P energy: -21.712 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -25.116 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -29.031 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -376.340016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.340016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.383159 (E_RNA) where: Base-Base interactions energy: -259.868 where: short stacking energy: -104.996 Base-Backbone interact. energy: -0.514 local terms energy: -116.001666 where: bonds (distance) C4'-P energy: -21.591 bonds (distance) P-C4' energy: -24.338 flat angles C4'-P-C4' energy: -26.706 flat angles P-C4'-P energy: -17.915 tors. eta vs tors. theta energy: -25.452 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -341.255997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.255997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.551424 (E_RNA) where: Base-Base interactions energy: -224.917 where: short stacking energy: -93.737 Base-Backbone interact. energy: -1.014 local terms energy: -115.619692 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -24.776 flat angles P-C4'-P energy: -16.979 tors. eta vs tors. theta energy: -20.413 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -352.891273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.891273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.982987 (E_RNA) where: Base-Base interactions energy: -243.715 where: short stacking energy: -100.212 Base-Backbone interact. energy: -0.729 local terms energy: -108.538191 where: bonds (distance) C4'-P energy: -22.589 bonds (distance) P-C4' energy: -24.112 flat angles C4'-P-C4' energy: -22.129 flat angles P-C4'-P energy: -14.896 tors. eta vs tors. theta energy: -24.811 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -323.187762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.187762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.214780 (E_RNA) where: Base-Base interactions energy: -228.801 where: short stacking energy: -93.176 Base-Backbone interact. energy: 0.337 local terms energy: -94.750635 where: bonds (distance) C4'-P energy: -11.285 bonds (distance) P-C4' energy: -22.551 flat angles C4'-P-C4' energy: -24.386 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -16.448 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -333.005539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.005539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.371679 (E_RNA) where: Base-Base interactions energy: -228.811 where: short stacking energy: -94.075 Base-Backbone interact. energy: -0.590 local terms energy: -104.971052 where: bonds (distance) C4'-P energy: -25.371 bonds (distance) P-C4' energy: -18.968 flat angles C4'-P-C4' energy: -24.414 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -18.415 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -307.133842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.133842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.645992 (E_RNA) where: Base-Base interactions energy: -214.689 where: short stacking energy: -87.256 Base-Backbone interact. energy: -0.737 local terms energy: -98.219974 where: bonds (distance) C4'-P energy: -18.695 bonds (distance) P-C4' energy: -28.585 flat angles C4'-P-C4' energy: -19.804 flat angles P-C4'-P energy: -11.928 tors. eta vs tors. theta energy: -19.207 Dist. restrs. and SS energy: 6.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -320.237536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.237536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.384065 (E_RNA) where: Base-Base interactions energy: -235.381 where: short stacking energy: -86.024 Base-Backbone interact. energy: -1.378 local terms energy: -83.624681 where: bonds (distance) C4'-P energy: -20.052 bonds (distance) P-C4' energy: -11.184 flat angles C4'-P-C4' energy: -21.102 flat angles P-C4'-P energy: -14.297 tors. eta vs tors. theta energy: -16.989 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -293.606634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.606634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.809119 (E_RNA) where: Base-Base interactions energy: -203.824 where: short stacking energy: -72.096 Base-Backbone interact. energy: -0.971 local terms energy: -89.014446 where: bonds (distance) C4'-P energy: -13.820 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -21.547 flat angles P-C4'-P energy: -12.611 tors. eta vs tors. theta energy: -14.953 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -424.784057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.784057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.901546 (E_RNA) where: Base-Base interactions energy: -290.061 where: short stacking energy: -121.944 Base-Backbone interact. energy: -0.199 local terms energy: -134.641372 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -22.313 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -33.004 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -380.408757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.408757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.484920 (E_RNA) where: Base-Base interactions energy: -257.228 where: short stacking energy: -97.493 Base-Backbone interact. energy: -0.843 local terms energy: -122.413879 where: bonds (distance) C4'-P energy: -28.090 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -27.505 flat angles P-C4'-P energy: -14.176 tors. eta vs tors. theta energy: -24.065 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -382.313492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.313492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.315149 (E_RNA) where: Base-Base interactions energy: -262.215 where: short stacking energy: -109.750 Base-Backbone interact. energy: -0.153 local terms energy: -119.947130 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -25.454 flat angles P-C4'-P energy: -13.875 tors. eta vs tors. theta energy: -27.563 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -357.608614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.608614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.760002 (E_RNA) where: Base-Base interactions energy: -243.113 where: short stacking energy: -101.657 Base-Backbone interact. energy: -1.235 local terms energy: -113.412004 where: bonds (distance) C4'-P energy: -20.626 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -25.140 flat angles P-C4'-P energy: -15.330 tors. eta vs tors. theta energy: -25.153 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -340.782878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.782878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.032670 (E_RNA) where: Base-Base interactions energy: -224.079 where: short stacking energy: -96.888 Base-Backbone interact. energy: -1.253 local terms energy: -115.700989 where: bonds (distance) C4'-P energy: -27.392 bonds (distance) P-C4' energy: -23.899 flat angles C4'-P-C4' energy: -24.527 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -20.942 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -334.621684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.621684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.735696 (E_RNA) where: Base-Base interactions energy: -239.190 where: short stacking energy: -95.458 Base-Backbone interact. energy: -0.218 local terms energy: -97.478240 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -20.912 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -15.559 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.151 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -321.983154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.983154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.065398 (E_RNA) where: Base-Base interactions energy: -220.636 where: short stacking energy: -87.011 Base-Backbone interact. energy: -0.703 local terms energy: -100.726561 where: bonds (distance) C4'-P energy: -11.100 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -24.949 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -15.775 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -317.601674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.601674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.997369 (E_RNA) where: Base-Base interactions energy: -219.761 where: short stacking energy: -81.469 Base-Backbone interact. energy: -0.451 local terms energy: -97.785898 where: bonds (distance) C4'-P energy: -22.402 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -18.720 flat angles P-C4'-P energy: -16.698 tors. eta vs tors. theta energy: -15.511 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -305.139639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.139639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.750801 (E_RNA) where: Base-Base interactions energy: -213.562 where: short stacking energy: -88.121 Base-Backbone interact. energy: -1.030 local terms energy: -98.158711 where: bonds (distance) C4'-P energy: -16.661 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -18.868 flat angles P-C4'-P energy: -14.072 tors. eta vs tors. theta energy: -21.511 Dist. restrs. and SS energy: 7.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -313.580051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.580051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.078969 (E_RNA) where: Base-Base interactions energy: -217.470 where: short stacking energy: -86.627 Base-Backbone interact. energy: -0.750 local terms energy: -95.859091 where: bonds (distance) C4'-P energy: -10.844 bonds (distance) P-C4' energy: -18.798 flat angles C4'-P-C4' energy: -21.024 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -22.431 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -408.261909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.261909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.328247 (E_RNA) where: Base-Base interactions energy: -281.206 where: short stacking energy: -120.282 Base-Backbone interact. energy: -0.857 local terms energy: -126.265216 where: bonds (distance) C4'-P energy: -29.739 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -26.128 flat angles P-C4'-P energy: -16.230 tors. eta vs tors. theta energy: -31.142 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -380.880800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.880800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.004726 (E_RNA) where: Base-Base interactions energy: -254.932 where: short stacking energy: -107.956 Base-Backbone interact. energy: -0.531 local terms energy: -125.541854 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -20.779 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -29.871 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -357.218132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.218132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.299562 (E_RNA) where: Base-Base interactions energy: -244.988 where: short stacking energy: -109.433 Base-Backbone interact. energy: -0.795 local terms energy: -111.515945 where: bonds (distance) C4'-P energy: -18.871 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -27.087 flat angles P-C4'-P energy: -15.535 tors. eta vs tors. theta energy: -20.126 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -368.251156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.251156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.298074 (E_RNA) where: Base-Base interactions energy: -257.490 where: short stacking energy: -101.045 Base-Backbone interact. energy: -1.251 local terms energy: -109.557040 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -17.922 flat angles P-C4'-P energy: -18.783 tors. eta vs tors. theta energy: -23.868 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -321.098355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.098355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.173536 (E_RNA) where: Base-Base interactions energy: -231.140 where: short stacking energy: -79.313 Base-Backbone interact. energy: -0.800 local terms energy: -95.473826 where: bonds (distance) C4'-P energy: -16.772 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -22.239 flat angles P-C4'-P energy: -15.916 tors. eta vs tors. theta energy: -11.976 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.240 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -346.273483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.273483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.273483 (E_RNA) where: Base-Base interactions energy: -237.752 where: short stacking energy: -97.870 Base-Backbone interact. energy: -0.430 local terms energy: -108.091238 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -21.699 flat angles C4'-P-C4' energy: -24.943 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -17.745 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -324.475593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.475593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.511466 (E_RNA) where: Base-Base interactions energy: -221.147 where: short stacking energy: -88.654 Base-Backbone interact. energy: -0.578 local terms energy: -102.786858 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -15.323 flat angles P-C4'-P energy: -17.428 tors. eta vs tors. theta energy: -17.381 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -305.768061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.768061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.193201 (E_RNA) where: Base-Base interactions energy: -206.878 where: short stacking energy: -77.284 Base-Backbone interact. energy: -0.207 local terms energy: -99.107667 where: bonds (distance) C4'-P energy: -23.164 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -19.668 flat angles P-C4'-P energy: -16.037 tors. eta vs tors. theta energy: -13.722 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -323.430130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.430130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.606985 (E_RNA) where: Base-Base interactions energy: -214.860 where: short stacking energy: -86.582 Base-Backbone interact. energy: 2.441 local terms energy: -111.188272 where: bonds (distance) C4'-P energy: -21.992 bonds (distance) P-C4' energy: -21.145 flat angles C4'-P-C4' energy: -23.998 flat angles P-C4'-P energy: -16.959 tors. eta vs tors. theta energy: -27.095 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -299.512887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.512887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.759904 (E_RNA) where: Base-Base interactions energy: -202.939 where: short stacking energy: -89.472 Base-Backbone interact. energy: -0.733 local terms energy: -102.087129 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -26.792 flat angles P-C4'-P energy: -4.823 tors. eta vs tors. theta energy: -22.953 Dist. restrs. and SS energy: 6.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -399.788014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.788014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.952147 (E_RNA) where: Base-Base interactions energy: -274.321 where: short stacking energy: -112.862 Base-Backbone interact. energy: -0.811 local terms energy: -124.820192 where: bonds (distance) C4'-P energy: -23.301 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -26.455 flat angles P-C4'-P energy: -20.214 tors. eta vs tors. theta energy: -28.561 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -381.791562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.791562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.987349 (E_RNA) where: Base-Base interactions energy: -257.668 where: short stacking energy: -115.779 Base-Backbone interact. energy: -0.562 local terms energy: -123.757278 where: bonds (distance) C4'-P energy: -23.988 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -25.640 flat angles P-C4'-P energy: -16.163 tors. eta vs tors. theta energy: -32.913 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -360.043546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.043546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.239504 (E_RNA) where: Base-Base interactions energy: -256.681 where: short stacking energy: -106.645 Base-Backbone interact. energy: -0.961 local terms energy: -102.596745 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -19.559 flat angles P-C4'-P energy: -14.301 tors. eta vs tors. theta energy: -25.414 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -360.987424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.987424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.394604 (E_RNA) where: Base-Base interactions energy: -247.522 where: short stacking energy: -93.846 Base-Backbone interact. energy: -1.774 local terms energy: -112.098770 where: bonds (distance) C4'-P energy: -26.112 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -27.168 flat angles P-C4'-P energy: -9.974 tors. eta vs tors. theta energy: -25.372 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -333.368796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.368796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.513954 (E_RNA) where: Base-Base interactions energy: -225.537 where: short stacking energy: -87.516 Base-Backbone interact. energy: 0.935 local terms energy: -110.857007 where: bonds (distance) C4'-P energy: -27.909 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -23.208 flat angles P-C4'-P energy: -16.407 tors. eta vs tors. theta energy: -16.355 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.945 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -337.733426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.733426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.063253 (E_RNA) where: Base-Base interactions energy: -234.155 where: short stacking energy: -103.562 Base-Backbone interact. energy: 0.846 local terms energy: -104.754647 where: bonds (distance) C4'-P energy: -18.666 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -21.385 flat angles P-C4'-P energy: -13.678 tors. eta vs tors. theta energy: -24.842 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -334.196929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.196929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.335307 (E_RNA) where: Base-Base interactions energy: -228.682 where: short stacking energy: -92.171 Base-Backbone interact. energy: 0.316 local terms energy: -105.968876 where: bonds (distance) C4'-P energy: -22.411 bonds (distance) P-C4' energy: -20.157 flat angles C4'-P-C4' energy: -24.696 flat angles P-C4'-P energy: -14.620 tors. eta vs tors. theta energy: -24.085 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -321.152126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.152126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.342417 (E_RNA) where: Base-Base interactions energy: -218.482 where: short stacking energy: -86.594 Base-Backbone interact. energy: -0.971 local terms energy: -101.889324 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -21.577 flat angles C4'-P-C4' energy: -24.428 flat angles P-C4'-P energy: -13.618 tors. eta vs tors. theta energy: -19.204 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -303.625572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.625572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.755181 (E_RNA) where: Base-Base interactions energy: -212.561 where: short stacking energy: -76.661 Base-Backbone interact. energy: -0.589 local terms energy: -90.605634 where: bonds (distance) C4'-P energy: -26.414 bonds (distance) P-C4' energy: -21.066 flat angles C4'-P-C4' energy: -18.217 flat angles P-C4'-P energy: -9.926 tors. eta vs tors. theta energy: -14.983 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -293.149557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.149557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.477359 (E_RNA) where: Base-Base interactions energy: -199.728 where: short stacking energy: -73.557 Base-Backbone interact. energy: 1.018 local terms energy: -99.767552 where: bonds (distance) C4'-P energy: -24.477 bonds (distance) P-C4' energy: -20.838 flat angles C4'-P-C4' energy: -23.053 flat angles P-C4'-P energy: -9.852 tors. eta vs tors. theta energy: -21.548 Dist. restrs. and SS energy: 5.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -391.595567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.595567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.730527 (E_RNA) where: Base-Base interactions energy: -259.596 where: short stacking energy: -113.856 Base-Backbone interact. energy: -0.654 local terms energy: -131.480851 where: bonds (distance) C4'-P energy: -29.457 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -26.727 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -22.657 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -397.860984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.860984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.075671 (E_RNA) where: Base-Base interactions energy: -270.397 where: short stacking energy: -115.716 Base-Backbone interact. energy: -1.719 local terms energy: -125.960024 where: bonds (distance) C4'-P energy: -24.315 bonds (distance) P-C4' energy: -29.623 flat angles C4'-P-C4' energy: -23.308 flat angles P-C4'-P energy: -16.622 tors. eta vs tors. theta energy: -32.092 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -378.440822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.440822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.464227 (E_RNA) where: Base-Base interactions energy: -257.145 where: short stacking energy: -105.114 Base-Backbone interact. energy: -0.236 local terms energy: -121.082694 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -27.559 flat angles C4'-P-C4' energy: -23.059 flat angles P-C4'-P energy: -16.536 tors. eta vs tors. theta energy: -29.607 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -333.634257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.634257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.044996 (E_RNA) where: Base-Base interactions energy: -232.424 where: short stacking energy: -91.143 Base-Backbone interact. energy: 4.389 local terms energy: -106.010080 where: bonds (distance) C4'-P energy: -23.492 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -21.447 flat angles P-C4'-P energy: -11.197 tors. eta vs tors. theta energy: -20.703 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -340.476000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.476000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.556314 (E_RNA) where: Base-Base interactions energy: -226.416 where: short stacking energy: -92.883 Base-Backbone interact. energy: -1.391 local terms energy: -112.749388 where: bonds (distance) C4'-P energy: -19.608 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -16.640 tors. eta vs tors. theta energy: -17.103 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -333.482691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.482691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.826888 (E_RNA) where: Base-Base interactions energy: -231.543 where: short stacking energy: -104.670 Base-Backbone interact. energy: -1.543 local terms energy: -102.260373 where: bonds (distance) C4'-P energy: -20.826 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -26.478 flat angles P-C4'-P energy: -10.108 tors. eta vs tors. theta energy: -21.739 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.520 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -325.754917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.754917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.017021 (E_RNA) where: Base-Base interactions energy: -214.916 where: short stacking energy: -88.399 Base-Backbone interact. energy: -0.404 local terms energy: -110.696740 where: bonds (distance) C4'-P energy: -19.482 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -24.140 flat angles P-C4'-P energy: -15.845 tors. eta vs tors. theta energy: -24.825 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -328.045154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.045154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.100389 (E_RNA) where: Base-Base interactions energy: -232.548 where: short stacking energy: -93.084 Base-Backbone interact. energy: 1.120 local terms energy: -96.672225 where: bonds (distance) C4'-P energy: -16.900 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -24.011 flat angles P-C4'-P energy: -9.195 tors. eta vs tors. theta energy: -21.195 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -286.096735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.096735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.688950 (E_RNA) where: Base-Base interactions energy: -204.292 where: short stacking energy: -78.309 Base-Backbone interact. energy: 1.223 local terms energy: -91.619832 where: bonds (distance) C4'-P energy: -15.895 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -22.858 flat angles P-C4'-P energy: -13.048 tors. eta vs tors. theta energy: -13.431 Dist. restrs. and SS energy: 8.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -312.307814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.307814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.343836 (E_RNA) where: Base-Base interactions energy: -220.614 where: short stacking energy: -83.605 Base-Backbone interact. energy: -0.221 local terms energy: -91.509150 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -19.606 flat angles P-C4'-P energy: -10.276 tors. eta vs tors. theta energy: -13.898 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -395.349454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.349454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.388053 (E_RNA) where: Base-Base interactions energy: -258.628 where: short stacking energy: -110.263 Base-Backbone interact. energy: -0.823 local terms energy: -135.936780 where: bonds (distance) C4'-P energy: -26.324 bonds (distance) P-C4' energy: -28.199 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -30.232 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -401.315967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.315967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.605908 (E_RNA) where: Base-Base interactions energy: -271.968 where: short stacking energy: -120.853 Base-Backbone interact. energy: 0.833 local terms energy: -130.470692 where: bonds (distance) C4'-P energy: -28.719 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -26.640 flat angles P-C4'-P energy: -15.916 tors. eta vs tors. theta energy: -32.418 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -390.779380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.779380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.081251 (E_RNA) where: Base-Base interactions energy: -259.082 where: short stacking energy: -93.740 Base-Backbone interact. energy: -0.614 local terms energy: -131.385580 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -28.704 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -28.652 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -348.228816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.228816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.564864 (E_RNA) where: Base-Base interactions energy: -239.925 where: short stacking energy: -103.302 Base-Backbone interact. energy: -0.329 local terms energy: -108.311056 where: bonds (distance) C4'-P energy: -21.773 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -25.459 flat angles P-C4'-P energy: -15.796 tors. eta vs tors. theta energy: -20.645 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -340.105446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.105446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.747554 (E_RNA) where: Base-Base interactions energy: -226.629 where: short stacking energy: -92.080 Base-Backbone interact. energy: -1.485 local terms energy: -112.633550 where: bonds (distance) C4'-P energy: -24.365 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -27.510 flat angles P-C4'-P energy: -16.996 tors. eta vs tors. theta energy: -21.132 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -334.779418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.779418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.922563 (E_RNA) where: Base-Base interactions energy: -231.023 where: short stacking energy: -95.670 Base-Backbone interact. energy: -0.501 local terms energy: -103.712678 where: bonds (distance) C4'-P energy: -20.660 bonds (distance) P-C4' energy: -24.372 flat angles C4'-P-C4' energy: -22.014 flat angles P-C4'-P energy: -15.358 tors. eta vs tors. theta energy: -21.308 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -339.090984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.090984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.212977 (E_RNA) where: Base-Base interactions energy: -237.809 where: short stacking energy: -100.122 Base-Backbone interact. energy: 1.069 local terms energy: -102.473125 where: bonds (distance) C4'-P energy: -12.748 bonds (distance) P-C4' energy: -20.226 flat angles C4'-P-C4' energy: -26.134 flat angles P-C4'-P energy: -14.271 tors. eta vs tors. theta energy: -29.095 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -342.450958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.450958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.705285 (E_RNA) where: Base-Base interactions energy: -237.861 where: short stacking energy: -97.658 Base-Backbone interact. energy: 0.535 local terms energy: -105.379457 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -18.141 flat angles C4'-P-C4' energy: -24.397 flat angles P-C4'-P energy: -16.625 tors. eta vs tors. theta energy: -22.147 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -308.193077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.193077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.006971 (E_RNA) where: Base-Base interactions energy: -209.588 where: short stacking energy: -80.566 Base-Backbone interact. energy: 0.120 local terms energy: -105.070660 where: bonds (distance) C4'-P energy: -24.192 bonds (distance) P-C4' energy: -21.727 flat angles C4'-P-C4' energy: -21.539 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -18.927 Dist. restrs. and SS energy: 5.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -305.322517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.322517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.433829 (E_RNA) where: Base-Base interactions energy: -205.650 where: short stacking energy: -86.521 Base-Backbone interact. energy: -0.487 local terms energy: -99.297034 where: bonds (distance) C4'-P energy: -20.354 bonds (distance) P-C4' energy: -21.265 flat angles C4'-P-C4' energy: -25.665 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -13.658 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -415.111171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.111171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.244607 (E_RNA) where: Base-Base interactions energy: -290.024 where: short stacking energy: -123.542 Base-Backbone interact. energy: -1.802 local terms energy: -123.418190 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -22.266 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -17.057 tors. eta vs tors. theta energy: -32.274 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -374.482193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.482193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.556861 (E_RNA) where: Base-Base interactions energy: -252.299 where: short stacking energy: -110.206 Base-Backbone interact. energy: -0.278 local terms energy: -121.979065 where: bonds (distance) C4'-P energy: -23.210 bonds (distance) P-C4' energy: -29.930 flat angles C4'-P-C4' energy: -24.571 flat angles P-C4'-P energy: -17.676 tors. eta vs tors. theta energy: -26.592 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -391.181322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.181322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.379182 (E_RNA) where: Base-Base interactions energy: -268.514 where: short stacking energy: -113.050 Base-Backbone interact. energy: -0.685 local terms energy: -122.180175 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -22.501 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -15.633 tors. eta vs tors. theta energy: -31.753 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -357.175534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.175534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.347952 (E_RNA) where: Base-Base interactions energy: -245.105 where: short stacking energy: -100.927 Base-Backbone interact. energy: -0.510 local terms energy: -111.732472 where: bonds (distance) C4'-P energy: -18.825 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -25.882 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -22.372 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -343.809541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.809541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.969290 (E_RNA) where: Base-Base interactions energy: -241.812 where: short stacking energy: -108.810 Base-Backbone interact. energy: -0.391 local terms energy: -101.861346 where: bonds (distance) C4'-P energy: -16.534 bonds (distance) P-C4' energy: -23.786 flat angles C4'-P-C4' energy: -22.561 flat angles P-C4'-P energy: -17.127 tors. eta vs tors. theta energy: -21.854 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -354.356990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.356990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.576983 (E_RNA) where: Base-Base interactions energy: -249.117 where: short stacking energy: -100.216 Base-Backbone interact. energy: -2.349 local terms energy: -103.110688 where: bonds (distance) C4'-P energy: -19.727 bonds (distance) P-C4' energy: -18.543 flat angles C4'-P-C4' energy: -22.152 flat angles P-C4'-P energy: -17.677 tors. eta vs tors. theta energy: -25.012 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -336.750775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.750775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.232419 (E_RNA) where: Base-Base interactions energy: -232.755 where: short stacking energy: -94.135 Base-Backbone interact. energy: -1.994 local terms energy: -102.483108 where: bonds (distance) C4'-P energy: -13.005 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -23.529 flat angles P-C4'-P energy: -18.715 tors. eta vs tors. theta energy: -21.319 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -313.371783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.371783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.535612 (E_RNA) where: Base-Base interactions energy: -212.749 where: short stacking energy: -80.671 Base-Backbone interact. energy: 0.033 local terms energy: -100.819613 where: bonds (distance) C4'-P energy: -25.562 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -15.375 flat angles P-C4'-P energy: -11.151 tors. eta vs tors. theta energy: -19.889 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -309.873325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.873325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.486620 (E_RNA) where: Base-Base interactions energy: -217.451 where: short stacking energy: -85.599 Base-Backbone interact. energy: -0.458 local terms energy: -100.577432 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -25.218 flat angles C4'-P-C4' energy: -16.742 flat angles P-C4'-P energy: -12.057 tors. eta vs tors. theta energy: -21.154 Dist. restrs. and SS energy: 8.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -305.914858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.914858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.969818 (E_RNA) where: Base-Base interactions energy: -221.414 where: short stacking energy: -81.932 Base-Backbone interact. energy: -0.572 local terms energy: -83.983796 where: bonds (distance) C4'-P energy: -19.829 bonds (distance) P-C4' energy: -17.559 flat angles C4'-P-C4' energy: -19.780 flat angles P-C4'-P energy: -12.381 tors. eta vs tors. theta energy: -14.435 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -408.951877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.951877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.221179 (E_RNA) where: Base-Base interactions energy: -276.546 where: short stacking energy: -117.520 Base-Backbone interact. energy: -2.853 local terms energy: -129.822536 where: bonds (distance) C4'-P energy: -21.127 bonds (distance) P-C4' energy: -26.390 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -30.535 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -390.955634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.955634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.997162 (E_RNA) where: Base-Base interactions energy: -273.576 where: short stacking energy: -117.176 Base-Backbone interact. energy: 1.307 local terms energy: -118.728592 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -19.651 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -27.948 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -371.359138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.359138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.422978 (E_RNA) where: Base-Base interactions energy: -255.079 where: short stacking energy: -111.537 Base-Backbone interact. energy: -0.578 local terms energy: -115.766237 where: bonds (distance) C4'-P energy: -22.257 bonds (distance) P-C4' energy: -27.565 flat angles C4'-P-C4' energy: -26.788 flat angles P-C4'-P energy: -12.423 tors. eta vs tors. theta energy: -26.734 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -332.140853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.140853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.329713 (E_RNA) where: Base-Base interactions energy: -237.030 where: short stacking energy: -98.882 Base-Backbone interact. energy: -0.634 local terms energy: -95.219153 where: bonds (distance) C4'-P energy: -20.341 bonds (distance) P-C4' energy: -21.872 flat angles C4'-P-C4' energy: -28.100 flat angles P-C4'-P energy: -3.275 tors. eta vs tors. theta energy: -21.631 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -344.904266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.904266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.000808 (E_RNA) where: Base-Base interactions energy: -236.596 where: short stacking energy: -99.587 Base-Backbone interact. energy: -1.370 local terms energy: -107.034869 where: bonds (distance) C4'-P energy: -22.254 bonds (distance) P-C4' energy: -18.972 flat angles C4'-P-C4' energy: -27.528 flat angles P-C4'-P energy: -17.196 tors. eta vs tors. theta energy: -21.085 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -362.745046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.745046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.463421 (E_RNA) where: Base-Base interactions energy: -244.990 where: short stacking energy: -108.566 Base-Backbone interact. energy: -2.050 local terms energy: -116.423612 where: bonds (distance) C4'-P energy: -21.678 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -24.632 flat angles P-C4'-P energy: -13.454 tors. eta vs tors. theta energy: -29.912 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -344.835957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.835957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.323889 (E_RNA) where: Base-Base interactions energy: -232.245 where: short stacking energy: -90.280 Base-Backbone interact. energy: -0.857 local terms energy: -112.221692 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -24.565 flat angles P-C4'-P energy: -14.172 tors. eta vs tors. theta energy: -23.034 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -321.993766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.993766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.643753 (E_RNA) where: Base-Base interactions energy: -223.654 where: short stacking energy: -89.566 Base-Backbone interact. energy: -0.457 local terms energy: -105.532743 where: bonds (distance) C4'-P energy: -21.044 bonds (distance) P-C4' energy: -26.715 flat angles C4'-P-C4' energy: -17.272 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: -23.648 Dist. restrs. and SS energy: 7.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -325.080195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.080195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.153105 (E_RNA) where: Base-Base interactions energy: -212.277 where: short stacking energy: -85.905 Base-Backbone interact. energy: -1.303 local terms energy: -111.572661 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -25.134 flat angles P-C4'-P energy: -14.713 tors. eta vs tors. theta energy: -19.920 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -301.581229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.581229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.716031 (E_RNA) where: Base-Base interactions energy: -218.886 where: short stacking energy: -91.656 Base-Backbone interact. energy: -0.564 local terms energy: -82.265514 where: bonds (distance) C4'-P energy: -19.448 bonds (distance) P-C4' energy: -20.836 flat angles C4'-P-C4' energy: -15.465 flat angles P-C4'-P energy: -9.301 tors. eta vs tors. theta energy: -17.215 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -415.260790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.260790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.491807 (E_RNA) where: Base-Base interactions energy: -283.268 where: short stacking energy: -120.584 Base-Backbone interact. energy: -0.463 local terms energy: -131.761582 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -29.911 flat angles C4'-P-C4' energy: -26.466 flat angles P-C4'-P energy: -17.093 tors. eta vs tors. theta energy: -31.924 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -392.005523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.005523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.141366 (E_RNA) where: Base-Base interactions energy: -263.246 where: short stacking energy: -109.682 Base-Backbone interact. energy: -1.511 local terms energy: -127.384011 where: bonds (distance) C4'-P energy: -25.984 bonds (distance) P-C4' energy: -23.910 flat angles C4'-P-C4' energy: -24.959 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -29.272 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -373.448799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.448799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.461741 (E_RNA) where: Base-Base interactions energy: -261.469 where: short stacking energy: -110.430 Base-Backbone interact. energy: -0.032 local terms energy: -111.960741 where: bonds (distance) C4'-P energy: -21.181 bonds (distance) P-C4' energy: -23.354 flat angles C4'-P-C4' energy: -27.825 flat angles P-C4'-P energy: -15.697 tors. eta vs tors. theta energy: -23.904 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -339.672693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.672693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.911672 (E_RNA) where: Base-Base interactions energy: -243.983 where: short stacking energy: -101.415 Base-Backbone interact. energy: 2.442 local terms energy: -98.390642 where: bonds (distance) C4'-P energy: -16.626 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -22.296 flat angles P-C4'-P energy: -9.347 tors. eta vs tors. theta energy: -22.035 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -357.477516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.477516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.487827 (E_RNA) where: Base-Base interactions energy: -250.374 where: short stacking energy: -111.156 Base-Backbone interact. energy: -0.933 local terms energy: -106.180742 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -22.352 flat angles P-C4'-P energy: -15.565 tors. eta vs tors. theta energy: -23.906 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -354.266338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.266338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.605052 (E_RNA) where: Base-Base interactions energy: -239.938 where: short stacking energy: -103.495 Base-Backbone interact. energy: -0.688 local terms energy: -113.978620 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -22.741 flat angles P-C4'-P energy: -16.349 tors. eta vs tors. theta energy: -22.757 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -343.915450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.915450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.929800 (E_RNA) where: Base-Base interactions energy: -238.348 where: short stacking energy: -89.136 Base-Backbone interact. energy: -1.981 local terms energy: -103.600407 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -26.122 flat angles P-C4'-P energy: -10.978 tors. eta vs tors. theta energy: -21.279 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -316.522610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.522610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.998823 (E_RNA) where: Base-Base interactions energy: -220.761 where: short stacking energy: -94.297 Base-Backbone interact. energy: 3.622 local terms energy: -105.859472 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -20.255 flat angles P-C4'-P energy: -13.523 tors. eta vs tors. theta energy: -21.338 Dist. restrs. and SS energy: 6.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -319.431323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.431323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.536547 (E_RNA) where: Base-Base interactions energy: -226.066 where: short stacking energy: -89.485 Base-Backbone interact. energy: -0.475 local terms energy: -92.995549 where: bonds (distance) C4'-P energy: -22.577 bonds (distance) P-C4' energy: -14.218 flat angles C4'-P-C4' energy: -20.369 flat angles P-C4'-P energy: -14.009 tors. eta vs tors. theta energy: -21.822 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -284.800751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.800751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.951109 (E_RNA) where: Base-Base interactions energy: -202.354 where: short stacking energy: -80.613 Base-Backbone interact. energy: -1.323 local terms energy: -81.273713 where: bonds (distance) C4'-P energy: -18.838 bonds (distance) P-C4' energy: -11.926 flat angles C4'-P-C4' energy: -22.552 flat angles P-C4'-P energy: -12.310 tors. eta vs tors. theta energy: -15.648 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -421.948929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.948929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.948929 (E_RNA) where: Base-Base interactions energy: -291.023 where: short stacking energy: -125.921 Base-Backbone interact. energy: 2.046 local terms energy: -132.971804 where: bonds (distance) C4'-P energy: -28.320 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -25.274 flat angles P-C4'-P energy: -17.684 tors. eta vs tors. theta energy: -33.961 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -390.969856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.969856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.011375 (E_RNA) where: Base-Base interactions energy: -269.185 where: short stacking energy: -111.123 Base-Backbone interact. energy: -1.037 local terms energy: -120.789894 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -20.819 flat angles C4'-P-C4' energy: -29.810 flat angles P-C4'-P energy: -16.498 tors. eta vs tors. theta energy: -28.716 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -383.947876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.947876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.425891 (E_RNA) where: Base-Base interactions energy: -251.985 where: short stacking energy: -105.478 Base-Backbone interact. energy: -1.227 local terms energy: -131.213258 where: bonds (distance) C4'-P energy: -23.501 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -27.363 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -28.698 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -361.883544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.883544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.195414 (E_RNA) where: Base-Base interactions energy: -238.684 where: short stacking energy: -105.435 Base-Backbone interact. energy: -1.774 local terms energy: -121.737493 where: bonds (distance) C4'-P energy: -27.938 bonds (distance) P-C4' energy: -24.265 flat angles C4'-P-C4' energy: -23.349 flat angles P-C4'-P energy: -18.781 tors. eta vs tors. theta energy: -27.405 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -334.201998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.201998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.650812 (E_RNA) where: Base-Base interactions energy: -230.014 where: short stacking energy: -95.878 Base-Backbone interact. energy: 2.258 local terms energy: -106.894273 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -28.125 flat angles C4'-P-C4' energy: -27.161 flat angles P-C4'-P energy: -14.117 tors. eta vs tors. theta energy: -14.751 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -345.409546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.409546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.478032 (E_RNA) where: Base-Base interactions energy: -231.659 where: short stacking energy: -84.626 Base-Backbone interact. energy: -0.418 local terms energy: -113.400864 where: bonds (distance) C4'-P energy: -26.977 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -23.559 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -21.922 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -332.849175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.849175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.323184 (E_RNA) where: Base-Base interactions energy: -226.408 where: short stacking energy: -99.118 Base-Backbone interact. energy: -1.328 local terms energy: -105.587450 where: bonds (distance) C4'-P energy: -12.056 bonds (distance) P-C4' energy: -28.498 flat angles C4'-P-C4' energy: -26.647 flat angles P-C4'-P energy: -14.673 tors. eta vs tors. theta energy: -23.714 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -312.730113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.730113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.825534 (E_RNA) where: Base-Base interactions energy: -212.510 where: short stacking energy: -86.197 Base-Backbone interact. energy: -0.561 local terms energy: -99.753969 where: bonds (distance) C4'-P energy: -16.551 bonds (distance) P-C4' energy: -27.429 flat angles C4'-P-C4' energy: -27.106 flat angles P-C4'-P energy: -15.067 tors. eta vs tors. theta energy: -13.601 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -313.917895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.917895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.258747 (E_RNA) where: Base-Base interactions energy: -216.488 where: short stacking energy: -94.932 Base-Backbone interact. energy: -0.809 local terms energy: -103.961026 where: bonds (distance) C4'-P energy: -26.096 bonds (distance) P-C4' energy: -10.981 flat angles C4'-P-C4' energy: -25.058 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -19.321 Dist. restrs. and SS energy: 7.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -317.842276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.842276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.931951 (E_RNA) where: Base-Base interactions energy: -220.003 where: short stacking energy: -84.163 Base-Backbone interact. energy: -0.943 local terms energy: -96.985722 where: bonds (distance) C4'-P energy: -21.695 bonds (distance) P-C4' energy: -18.775 flat angles C4'-P-C4' energy: -26.200 flat angles P-C4'-P energy: -12.855 tors. eta vs tors. theta energy: -17.460 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -424.409123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.409123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.867104 (E_RNA) where: Base-Base interactions energy: -287.728 where: short stacking energy: -127.822 Base-Backbone interact. energy: -1.293 local terms energy: -135.846148 where: bonds (distance) C4'-P energy: -28.508 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -14.922 tors. eta vs tors. theta energy: -34.754 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -409.223513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.223513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.312191 (E_RNA) where: Base-Base interactions energy: -275.581 where: short stacking energy: -117.775 Base-Backbone interact. energy: -0.254 local terms energy: -133.477575 where: bonds (distance) C4'-P energy: -29.051 bonds (distance) P-C4' energy: -24.865 flat angles C4'-P-C4' energy: -26.319 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -31.752 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -370.761191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.761191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.836844 (E_RNA) where: Base-Base interactions energy: -257.323 where: short stacking energy: -111.649 Base-Backbone interact. energy: 1.589 local terms energy: -115.103596 where: bonds (distance) C4'-P energy: -24.141 bonds (distance) P-C4' energy: -20.850 flat angles C4'-P-C4' energy: -24.757 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: -26.416 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -376.355310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.355310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.661783 (E_RNA) where: Base-Base interactions energy: -252.827 where: short stacking energy: -115.765 Base-Backbone interact. energy: 1.993 local terms energy: -125.828049 where: bonds (distance) C4'-P energy: -23.148 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -27.499 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -28.620 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -368.427034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.427034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.490227 (E_RNA) where: Base-Base interactions energy: -253.591 where: short stacking energy: -99.793 Base-Backbone interact. energy: 3.974 local terms energy: -118.873709 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -25.242 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: -27.689 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -321.159200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.159200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.336238 (E_RNA) where: Base-Base interactions energy: -220.210 where: short stacking energy: -90.447 Base-Backbone interact. energy: -0.440 local terms energy: -100.851763 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -20.933 flat angles P-C4'-P energy: -14.892 tors. eta vs tors. theta energy: -14.939 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -330.637777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.637777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.218048 (E_RNA) where: Base-Base interactions energy: -225.847 where: short stacking energy: -96.987 Base-Backbone interact. energy: -1.121 local terms energy: -104.250571 where: bonds (distance) C4'-P energy: -22.026 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -19.277 flat angles P-C4'-P energy: -18.021 tors. eta vs tors. theta energy: -17.945 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -323.746321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.746321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.272489 (E_RNA) where: Base-Base interactions energy: -230.312 where: short stacking energy: -92.030 Base-Backbone interact. energy: 0.130 local terms energy: -94.090198 where: bonds (distance) C4'-P energy: -16.734 bonds (distance) P-C4' energy: -18.669 flat angles C4'-P-C4' energy: -23.632 flat angles P-C4'-P energy: -15.952 tors. eta vs tors. theta energy: -19.103 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -307.031241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.031241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.216459 (E_RNA) where: Base-Base interactions energy: -211.139 where: short stacking energy: -84.131 Base-Backbone interact. energy: -1.263 local terms energy: -94.814198 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -25.978 flat angles C4'-P-C4' energy: -22.886 flat angles P-C4'-P energy: -8.842 tors. eta vs tors. theta energy: -11.374 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -302.913202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.913202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.325285 (E_RNA) where: Base-Base interactions energy: -227.072 where: short stacking energy: -93.576 Base-Backbone interact. energy: 0.106 local terms energy: -84.359816 where: bonds (distance) C4'-P energy: -24.941 bonds (distance) P-C4' energy: -18.606 flat angles C4'-P-C4' energy: -17.872 flat angles P-C4'-P energy: -5.742 tors. eta vs tors. theta energy: -17.199 Dist. restrs. and SS energy: 8.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -428.361118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.361118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.474611 (E_RNA) where: Base-Base interactions energy: -287.898 where: short stacking energy: -124.475 Base-Backbone interact. energy: -2.282 local terms energy: -138.295063 where: bonds (distance) C4'-P energy: -28.604 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -27.143 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: -34.822 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -405.919885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.919885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.974824 (E_RNA) where: Base-Base interactions energy: -276.698 where: short stacking energy: -122.883 Base-Backbone interact. energy: -0.456 local terms energy: -128.821652 where: bonds (distance) C4'-P energy: -20.207 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -25.806 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -33.884 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -381.494828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.494828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.663763 (E_RNA) where: Base-Base interactions energy: -258.716 where: short stacking energy: -114.043 Base-Backbone interact. energy: -0.230 local terms energy: -122.717361 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -28.964 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -380.426677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.426677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.720935 (E_RNA) where: Base-Base interactions energy: -256.934 where: short stacking energy: -111.449 Base-Backbone interact. energy: -0.917 local terms energy: -122.869786 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: -23.108 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -362.511937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.511937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.683527 (E_RNA) where: Base-Base interactions energy: -255.042 where: short stacking energy: -104.815 Base-Backbone interact. energy: -0.824 local terms energy: -106.817911 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -20.211 flat angles C4'-P-C4' energy: -25.566 flat angles P-C4'-P energy: -13.858 tors. eta vs tors. theta energy: -23.523 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -339.892942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.892942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.225605 (E_RNA) where: Base-Base interactions energy: -228.760 where: short stacking energy: -92.612 Base-Backbone interact. energy: 1.169 local terms energy: -112.634876 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -19.884 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -16.196 tors. eta vs tors. theta energy: -21.809 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -306.090378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.090378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.268875 (E_RNA) where: Base-Base interactions energy: -206.093 where: short stacking energy: -81.637 Base-Backbone interact. energy: -0.642 local terms energy: -99.861542 where: bonds (distance) C4'-P energy: -24.758 bonds (distance) P-C4' energy: -26.400 flat angles C4'-P-C4' energy: -19.738 flat angles P-C4'-P energy: -14.268 tors. eta vs tors. theta energy: -14.698 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -313.229017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.229017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.425335 (E_RNA) where: Base-Base interactions energy: -211.955 where: short stacking energy: -78.452 Base-Backbone interact. energy: -1.063 local terms energy: -100.408012 where: bonds (distance) C4'-P energy: -15.998 bonds (distance) P-C4' energy: -27.246 flat angles C4'-P-C4' energy: -19.756 flat angles P-C4'-P energy: -17.467 tors. eta vs tors. theta energy: -19.942 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -305.890854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.890854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.947609 (E_RNA) where: Base-Base interactions energy: -216.137 where: short stacking energy: -79.491 Base-Backbone interact. energy: 0.154 local terms energy: -89.964696 where: bonds (distance) C4'-P energy: -15.944 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -24.471 flat angles P-C4'-P energy: -12.798 tors. eta vs tors. theta energy: -13.826 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -304.923277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.923277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.355488 (E_RNA) where: Base-Base interactions energy: -214.997 where: short stacking energy: -88.636 Base-Backbone interact. energy: -1.843 local terms energy: -94.515769 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -24.934 flat angles C4'-P-C4' energy: -18.112 flat angles P-C4'-P energy: -15.203 tors. eta vs tors. theta energy: -15.857 Dist. restrs. and SS energy: 6.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -419.962729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.962729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.999112 (E_RNA) where: Base-Base interactions energy: -289.286 where: short stacking energy: -124.560 Base-Backbone interact. energy: -1.400 local terms energy: -129.312784 where: bonds (distance) C4'-P energy: -18.630 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -32.157 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -394.355260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.355260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.757690 (E_RNA) where: Base-Base interactions energy: -287.144 where: short stacking energy: -123.075 Base-Backbone interact. energy: -0.666 local terms energy: -106.947895 where: bonds (distance) C4'-P energy: -17.235 bonds (distance) P-C4' energy: -18.537 flat angles C4'-P-C4' energy: -19.815 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -29.446 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -391.409338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.409338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.463788 (E_RNA) where: Base-Base interactions energy: -259.735 where: short stacking energy: -110.869 Base-Backbone interact. energy: 0.080 local terms energy: -131.809430 where: bonds (distance) C4'-P energy: -26.213 bonds (distance) P-C4' energy: -30.975 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -15.267 tors. eta vs tors. theta energy: -29.147 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -362.253203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.253203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.474060 (E_RNA) where: Base-Base interactions energy: -249.501 where: short stacking energy: -109.098 Base-Backbone interact. energy: 0.054 local terms energy: -113.026925 where: bonds (distance) C4'-P energy: -17.578 bonds (distance) P-C4' energy: -22.722 flat angles C4'-P-C4' energy: -23.623 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -26.646 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -348.701270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.701270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.729149 (E_RNA) where: Base-Base interactions energy: -246.583 where: short stacking energy: -104.908 Base-Backbone interact. energy: 1.466 local terms energy: -103.612127 where: bonds (distance) C4'-P energy: -20.394 bonds (distance) P-C4' energy: -22.586 flat angles C4'-P-C4' energy: -25.481 flat angles P-C4'-P energy: -13.198 tors. eta vs tors. theta energy: -21.954 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -319.177797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.177797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.513873 (E_RNA) where: Base-Base interactions energy: -224.981 where: short stacking energy: -93.838 Base-Backbone interact. energy: 0.131 local terms energy: -94.664451 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -19.745 flat angles C4'-P-C4' energy: -24.769 flat angles P-C4'-P energy: -10.682 tors. eta vs tors. theta energy: -14.425 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -341.411261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.411261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.717483 (E_RNA) where: Base-Base interactions energy: -235.873 where: short stacking energy: -93.666 Base-Backbone interact. energy: -2.157 local terms energy: -103.687114 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -26.113 flat angles C4'-P-C4' energy: -15.470 flat angles P-C4'-P energy: -16.340 tors. eta vs tors. theta energy: -20.842 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -331.676329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.676329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.746946 (E_RNA) where: Base-Base interactions energy: -225.757 where: short stacking energy: -95.855 Base-Backbone interact. energy: -0.321 local terms energy: -105.668853 where: bonds (distance) C4'-P energy: -17.583 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -19.261 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -22.128 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -307.069329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.069329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.293653 (E_RNA) where: Base-Base interactions energy: -211.530 where: short stacking energy: -83.184 Base-Backbone interact. energy: -1.481 local terms energy: -94.283060 where: bonds (distance) C4'-P energy: -16.868 bonds (distance) P-C4' energy: -23.013 flat angles C4'-P-C4' energy: -19.518 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -16.256 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -294.682862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.682862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.639172 (E_RNA) where: Base-Base interactions energy: -208.515 where: short stacking energy: -81.202 Base-Backbone interact. energy: -0.630 local terms energy: -93.494446 where: bonds (distance) C4'-P energy: -21.802 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -19.291 flat angles P-C4'-P energy: -15.702 tors. eta vs tors. theta energy: -11.971 Dist. restrs. and SS energy: 7.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -419.230118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.230118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.276018 (E_RNA) where: Base-Base interactions energy: -287.099 where: short stacking energy: -128.114 Base-Backbone interact. energy: -1.283 local terms energy: -130.894308 where: bonds (distance) C4'-P energy: -29.238 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -15.928 tors. eta vs tors. theta energy: -31.942 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -400.247659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.247659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.281857 (E_RNA) where: Base-Base interactions energy: -268.628 where: short stacking energy: -112.816 Base-Backbone interact. energy: -1.339 local terms energy: -130.314732 where: bonds (distance) C4'-P energy: -24.576 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -27.443 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -28.366 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -389.478597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.478597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.605937 (E_RNA) where: Base-Base interactions energy: -263.669 where: short stacking energy: -119.548 Base-Backbone interact. energy: -0.584 local terms energy: -125.353679 where: bonds (distance) C4'-P energy: -25.938 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -26.481 flat angles P-C4'-P energy: -20.617 tors. eta vs tors. theta energy: -28.722 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -361.552920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.552920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.651604 (E_RNA) where: Base-Base interactions energy: -250.318 where: short stacking energy: -107.561 Base-Backbone interact. energy: 1.862 local terms energy: -113.195000 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -29.317 flat angles C4'-P-C4' energy: -22.225 flat angles P-C4'-P energy: -17.717 tors. eta vs tors. theta energy: -24.985 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -355.186419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.186419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.242497 (E_RNA) where: Base-Base interactions energy: -245.725 where: short stacking energy: -108.323 Base-Backbone interact. energy: 2.386 local terms energy: -111.904014 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -22.593 flat angles P-C4'-P energy: -15.133 tors. eta vs tors. theta energy: -27.552 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -339.256840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.256840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.792481 (E_RNA) where: Base-Base interactions energy: -239.234 where: short stacking energy: -92.564 Base-Backbone interact. energy: -2.004 local terms energy: -98.554721 where: bonds (distance) C4'-P energy: -19.243 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -23.343 flat angles P-C4'-P energy: -14.427 tors. eta vs tors. theta energy: -15.854 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -318.676973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.676973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.908592 (E_RNA) where: Base-Base interactions energy: -213.883 where: short stacking energy: -81.160 Base-Backbone interact. energy: -0.055 local terms energy: -104.971171 where: bonds (distance) C4'-P energy: -21.306 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -18.821 flat angles P-C4'-P energy: -15.284 tors. eta vs tors. theta energy: -19.586 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -339.697901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.697901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.814830 (E_RNA) where: Base-Base interactions energy: -237.622 where: short stacking energy: -101.681 Base-Backbone interact. energy: -0.548 local terms energy: -101.644801 where: bonds (distance) C4'-P energy: -22.593 bonds (distance) P-C4' energy: -20.437 flat angles C4'-P-C4' energy: -25.999 flat angles P-C4'-P energy: -11.860 tors. eta vs tors. theta energy: -20.756 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -312.092319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.092319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.137451 (E_RNA) where: Base-Base interactions energy: -222.450 where: short stacking energy: -89.322 Base-Backbone interact. energy: -1.022 local terms energy: -88.665473 where: bonds (distance) C4'-P energy: -19.811 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -21.558 flat angles P-C4'-P energy: -5.245 tors. eta vs tors. theta energy: -16.555 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -287.033631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.033631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.296987 (E_RNA) where: Base-Base interactions energy: -202.879 where: short stacking energy: -72.697 Base-Backbone interact. energy: -2.194 local terms energy: -89.223668 where: bonds (distance) C4'-P energy: -17.218 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -18.658 flat angles P-C4'-P energy: -15.644 tors. eta vs tors. theta energy: -12.344 Dist. restrs. and SS energy: 7.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -392.097865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.097865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.289231 (E_RNA) where: Base-Base interactions energy: -264.578 where: short stacking energy: -110.487 Base-Backbone interact. energy: -1.327 local terms energy: -126.384047 where: bonds (distance) C4'-P energy: -22.311 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -27.712 flat angles P-C4'-P energy: -18.199 tors. eta vs tors. theta energy: -29.911 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -388.792827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.792827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.827343 (E_RNA) where: Base-Base interactions energy: -267.286 where: short stacking energy: -123.671 Base-Backbone interact. energy: -0.904 local terms energy: -120.637397 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -26.778 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -32.280 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -372.080454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.080454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.158608 (E_RNA) where: Base-Base interactions energy: -250.787 where: short stacking energy: -92.291 Base-Backbone interact. energy: -1.529 local terms energy: -119.842765 where: bonds (distance) C4'-P energy: -21.479 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -26.372 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -27.310 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -341.959861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.959861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.285710 (E_RNA) where: Base-Base interactions energy: -230.739 where: short stacking energy: -97.941 Base-Backbone interact. energy: -1.273 local terms energy: -110.273841 where: bonds (distance) C4'-P energy: -22.125 bonds (distance) P-C4' energy: -21.739 flat angles C4'-P-C4' energy: -26.449 flat angles P-C4'-P energy: -14.412 tors. eta vs tors. theta energy: -25.549 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -352.736796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.736796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.884154 (E_RNA) where: Base-Base interactions energy: -253.747 where: short stacking energy: -99.190 Base-Backbone interact. energy: 0.076 local terms energy: -99.213210 where: bonds (distance) C4'-P energy: -21.527 bonds (distance) P-C4' energy: -20.412 flat angles C4'-P-C4' energy: -19.527 flat angles P-C4'-P energy: -16.292 tors. eta vs tors. theta energy: -21.456 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -323.014176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.014176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.371116 (E_RNA) where: Base-Base interactions energy: -227.385 where: short stacking energy: -90.665 Base-Backbone interact. energy: -0.577 local terms energy: -95.408891 where: bonds (distance) C4'-P energy: -16.205 bonds (distance) P-C4' energy: -22.549 flat angles C4'-P-C4' energy: -19.708 flat angles P-C4'-P energy: -15.779 tors. eta vs tors. theta energy: -21.169 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -322.698340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.698340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.905719 (E_RNA) where: Base-Base interactions energy: -235.197 where: short stacking energy: -96.295 Base-Backbone interact. energy: -0.248 local terms energy: -87.461131 where: bonds (distance) C4'-P energy: -19.141 bonds (distance) P-C4' energy: -14.880 flat angles C4'-P-C4' energy: -15.725 flat angles P-C4'-P energy: -17.194 tors. eta vs tors. theta energy: -20.520 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -307.194704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.194704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.427049 (E_RNA) where: Base-Base interactions energy: -210.278 where: short stacking energy: -90.066 Base-Backbone interact. energy: 0.092 local terms energy: -97.815827 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -24.239 flat angles C4'-P-C4' energy: -22.760 flat angles P-C4'-P energy: -7.277 tors. eta vs tors. theta energy: -25.110 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -310.708589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.708589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.866927 (E_RNA) where: Base-Base interactions energy: -217.609 where: short stacking energy: -84.342 Base-Backbone interact. energy: -0.498 local terms energy: -92.759975 where: bonds (distance) C4'-P energy: -9.502 bonds (distance) P-C4' energy: -21.885 flat angles C4'-P-C4' energy: -28.304 flat angles P-C4'-P energy: -17.429 tors. eta vs tors. theta energy: -15.639 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -299.393345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.393345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.403985 (E_RNA) where: Base-Base interactions energy: -215.599 where: short stacking energy: -77.602 Base-Backbone interact. energy: -1.306 local terms energy: -91.286356 where: bonds (distance) C4'-P energy: -22.505 bonds (distance) P-C4' energy: -20.696 flat angles C4'-P-C4' energy: -17.136 flat angles P-C4'-P energy: -14.873 tors. eta vs tors. theta energy: -16.076 Dist. restrs. and SS energy: 8.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.788 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -404.231435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.231435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.247907 (E_RNA) where: Base-Base interactions energy: -275.870 where: short stacking energy: -121.143 Base-Backbone interact. energy: -0.964 local terms energy: -127.414114 where: bonds (distance) C4'-P energy: -26.688 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -27.353 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -27.949 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -401.242022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.242022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.396945 (E_RNA) where: Base-Base interactions energy: -278.351 where: short stacking energy: -114.546 Base-Backbone interact. energy: -1.788 local terms energy: -121.257323 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -23.359 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -14.630 tors. eta vs tors. theta energy: -29.144 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -362.612412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.612412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.840449 (E_RNA) where: Base-Base interactions energy: -251.820 where: short stacking energy: -110.258 Base-Backbone interact. energy: -0.800 local terms energy: -110.220539 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -19.406 flat angles P-C4'-P energy: -18.130 tors. eta vs tors. theta energy: -22.475 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -346.780725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.780725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.900728 (E_RNA) where: Base-Base interactions energy: -242.679 where: short stacking energy: -95.172 Base-Backbone interact. energy: -1.290 local terms energy: -102.931960 where: bonds (distance) C4'-P energy: -20.487 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -21.712 flat angles P-C4'-P energy: -14.857 tors. eta vs tors. theta energy: -22.063 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -354.790340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.790340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.803854 (E_RNA) where: Base-Base interactions energy: -240.102 where: short stacking energy: -96.564 Base-Backbone interact. energy: -0.580 local terms energy: -114.122551 where: bonds (distance) C4'-P energy: -22.278 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -23.272 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -21.634 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -326.983614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.983614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.596036 (E_RNA) where: Base-Base interactions energy: -225.312 where: short stacking energy: -98.874 Base-Backbone interact. energy: 0.909 local terms energy: -103.193718 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -16.802 flat angles P-C4'-P energy: -15.216 tors. eta vs tors. theta energy: -21.306 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -328.999821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.999821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.138929 (E_RNA) where: Base-Base interactions energy: -220.408 where: short stacking energy: -92.830 Base-Backbone interact. energy: -0.537 local terms energy: -108.194073 where: bonds (distance) C4'-P energy: -19.877 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -24.602 flat angles P-C4'-P energy: -12.930 tors. eta vs tors. theta energy: -22.724 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -299.204678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.204678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.712521 (E_RNA) where: Base-Base interactions energy: -215.570 where: short stacking energy: -88.617 Base-Backbone interact. energy: -0.478 local terms energy: -83.664639 where: bonds (distance) C4'-P energy: -16.846 bonds (distance) P-C4' energy: -14.743 flat angles C4'-P-C4' energy: -23.094 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -12.081 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -304.669681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.669681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.748361 (E_RNA) where: Base-Base interactions energy: -208.019 where: short stacking energy: -80.313 Base-Backbone interact. energy: 5.272 local terms energy: -102.001404 where: bonds (distance) C4'-P energy: -29.307 bonds (distance) P-C4' energy: -23.592 flat angles C4'-P-C4' energy: -22.078 flat angles P-C4'-P energy: -14.715 tors. eta vs tors. theta energy: -12.309 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -281.955456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.955456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.010671 (E_RNA) where: Base-Base interactions energy: -198.887 where: short stacking energy: -84.319 Base-Backbone interact. energy: -0.310 local terms energy: -88.813753 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -19.754 flat angles P-C4'-P energy: -6.843 tors. eta vs tors. theta energy: -16.261 Dist. restrs. and SS energy: 6.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -398.340066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.340066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.476894 (E_RNA) where: Base-Base interactions energy: -288.033 where: short stacking energy: -120.352 Base-Backbone interact. energy: -0.965 local terms energy: -109.478495 where: bonds (distance) C4'-P energy: -27.718 bonds (distance) P-C4' energy: -17.153 flat angles C4'-P-C4' energy: -23.541 flat angles P-C4'-P energy: -16.067 tors. eta vs tors. theta energy: -24.999 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -396.491320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.491320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.840848 (E_RNA) where: Base-Base interactions energy: -267.915 where: short stacking energy: -114.643 Base-Backbone interact. energy: -1.518 local terms energy: -127.407739 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -28.787 flat angles P-C4'-P energy: -18.187 tors. eta vs tors. theta energy: -28.911 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -371.543537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.543537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.745246 (E_RNA) where: Base-Base interactions energy: -256.329 where: short stacking energy: -109.410 Base-Backbone interact. energy: 0.890 local terms energy: -116.305815 where: bonds (distance) C4'-P energy: -24.560 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -26.282 flat angles P-C4'-P energy: -13.235 tors. eta vs tors. theta energy: -27.264 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -362.416764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.416764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.577779 (E_RNA) where: Base-Base interactions energy: -244.833 where: short stacking energy: -89.708 Base-Backbone interact. energy: -1.418 local terms energy: -116.326911 where: bonds (distance) C4'-P energy: -22.580 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -26.208 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -18.759 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -344.250446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.250446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.423731 (E_RNA) where: Base-Base interactions energy: -228.963 where: short stacking energy: -97.888 Base-Backbone interact. energy: -0.632 local terms energy: -114.828751 where: bonds (distance) C4'-P energy: -25.976 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -23.914 flat angles P-C4'-P energy: -14.716 tors. eta vs tors. theta energy: -25.550 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -337.487960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.487960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.568923 (E_RNA) where: Base-Base interactions energy: -231.597 where: short stacking energy: -99.012 Base-Backbone interact. energy: -0.938 local terms energy: -105.034735 where: bonds (distance) C4'-P energy: -20.283 bonds (distance) P-C4' energy: -20.581 flat angles C4'-P-C4' energy: -21.742 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -23.428 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -354.982841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.982841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.257435 (E_RNA) where: Base-Base interactions energy: -247.072 where: short stacking energy: -111.777 Base-Backbone interact. energy: 2.899 local terms energy: -111.083743 where: bonds (distance) C4'-P energy: -23.094 bonds (distance) P-C4' energy: -21.755 flat angles C4'-P-C4' energy: -21.240 flat angles P-C4'-P energy: -19.241 tors. eta vs tors. theta energy: -25.753 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -322.040600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.040600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.113201 (E_RNA) where: Base-Base interactions energy: -220.503 where: short stacking energy: -87.961 Base-Backbone interact. energy: -0.421 local terms energy: -101.188539 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -20.895 flat angles C4'-P-C4' energy: -26.332 flat angles P-C4'-P energy: -16.221 tors. eta vs tors. theta energy: -16.031 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -295.744444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.744444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.924758 (E_RNA) where: Base-Base interactions energy: -205.441 where: short stacking energy: -79.149 Base-Backbone interact. energy: -0.296 local terms energy: -101.188129 where: bonds (distance) C4'-P energy: -21.161 bonds (distance) P-C4' energy: -27.771 flat angles C4'-P-C4' energy: -25.065 flat angles P-C4'-P energy: -14.502 tors. eta vs tors. theta energy: -12.690 Dist. restrs. and SS energy: 11.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -310.625044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.625044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.863853 (E_RNA) where: Base-Base interactions energy: -220.661 where: short stacking energy: -84.599 Base-Backbone interact. energy: -1.684 local terms energy: -88.582927 where: bonds (distance) C4'-P energy: -19.352 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -22.020 flat angles P-C4'-P energy: -11.139 tors. eta vs tors. theta energy: -12.551 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -385.931720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.931720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.034667 (E_RNA) where: Base-Base interactions energy: -274.119 where: short stacking energy: -114.386 Base-Backbone interact. energy: -1.244 local terms energy: -110.672404 where: bonds (distance) C4'-P energy: -20.282 bonds (distance) P-C4' energy: -21.213 flat angles C4'-P-C4' energy: -24.091 flat angles P-C4'-P energy: -17.747 tors. eta vs tors. theta energy: -27.340 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -384.597725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.597725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.711297 (E_RNA) where: Base-Base interactions energy: -261.842 where: short stacking energy: -108.162 Base-Backbone interact. energy: -0.580 local terms energy: -122.288753 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -27.586 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: -24.116 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -391.070404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.070404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.308279 (E_RNA) where: Base-Base interactions energy: -274.448 where: short stacking energy: -117.629 Base-Backbone interact. energy: -1.530 local terms energy: -115.330003 where: bonds (distance) C4'-P energy: -19.078 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -20.998 flat angles P-C4'-P energy: -19.598 tors. eta vs tors. theta energy: -29.624 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -366.226755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.226755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.354491 (E_RNA) where: Base-Base interactions energy: -253.439 where: short stacking energy: -117.818 Base-Backbone interact. energy: -0.776 local terms energy: -112.139631 where: bonds (distance) C4'-P energy: -23.107 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -24.570 flat angles P-C4'-P energy: -11.128 tors. eta vs tors. theta energy: -29.448 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -364.646379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.646379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.772238 (E_RNA) where: Base-Base interactions energy: -248.670 where: short stacking energy: -104.759 Base-Backbone interact. energy: -1.601 local terms energy: -114.501234 where: bonds (distance) C4'-P energy: -23.595 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -25.789 flat angles P-C4'-P energy: -15.800 tors. eta vs tors. theta energy: -23.795 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -325.667854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.667854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.958949 (E_RNA) where: Base-Base interactions energy: -220.241 where: short stacking energy: -90.103 Base-Backbone interact. energy: 0.779 local terms energy: -106.497318 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -21.650 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -21.220 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -326.172634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.172634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.234638 (E_RNA) where: Base-Base interactions energy: -225.817 where: short stacking energy: -86.192 Base-Backbone interact. energy: -0.589 local terms energy: -99.829151 where: bonds (distance) C4'-P energy: -18.010 bonds (distance) P-C4' energy: -22.120 flat angles C4'-P-C4' energy: -22.158 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: -20.337 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -279.239737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.239737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.022157 (E_RNA) where: Base-Base interactions energy: -195.094 where: short stacking energy: -76.733 Base-Backbone interact. energy: -1.052 local terms energy: -90.876532 where: bonds (distance) C4'-P energy: -15.639 bonds (distance) P-C4' energy: -18.000 flat angles C4'-P-C4' energy: -27.114 flat angles P-C4'-P energy: -13.469 tors. eta vs tors. theta energy: -16.655 Dist. restrs. and SS energy: 7.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -310.565599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.565599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.833440 (E_RNA) where: Base-Base interactions energy: -215.824 where: short stacking energy: -88.000 Base-Backbone interact. energy: -0.113 local terms energy: -94.895863 where: bonds (distance) C4'-P energy: -17.230 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -21.473 flat angles P-C4'-P energy: -15.041 tors. eta vs tors. theta energy: -14.362 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -313.022371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.022371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.491344 (E_RNA) where: Base-Base interactions energy: -216.277 where: short stacking energy: -80.845 Base-Backbone interact. energy: 0.483 local terms energy: -97.697469 where: bonds (distance) C4'-P energy: -18.033 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -21.183 flat angles P-C4'-P energy: -15.986 tors. eta vs tors. theta energy: -18.605 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 502 Temperature: 0.900000 Total energy: -376.124641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.124641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.280322 (E_RNA) where: Base-Base interactions energy: -260.020 where: short stacking energy: -106.663 Base-Backbone interact. energy: -0.641 local terms energy: -115.619436 where: bonds (distance) C4'-P energy: -19.990 bonds (distance) P-C4' energy: -29.884 flat angles C4'-P-C4' energy: -25.931 flat angles P-C4'-P energy: -15.337 tors. eta vs tors. theta energy: -24.478 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 502 Temperature: 0.950000 Total energy: -387.144874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.144874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.273779 (E_RNA) where: Base-Base interactions energy: -264.046 where: short stacking energy: -98.428 Base-Backbone interact. energy: -0.322 local terms energy: -122.905690 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -27.163 flat angles P-C4'-P energy: -19.100 tors. eta vs tors. theta energy: -24.351 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 502 Temperature: 1.000000 Total energy: -398.908495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.908495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.938630 (E_RNA) where: Base-Base interactions energy: -270.908 where: short stacking energy: -118.961 Base-Backbone interact. energy: -2.091 local terms energy: -125.939486 where: bonds (distance) C4'-P energy: -26.514 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -18.405 tors. eta vs tors. theta energy: -26.754 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 502 Temperature: 1.050000 Total energy: -376.561907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.561907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.018588 (E_RNA) where: Base-Base interactions energy: -254.062 where: short stacking energy: -121.571 Base-Backbone interact. energy: -0.649 local terms energy: -122.307849 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -19.751 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -28.496 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 502 Temperature: 1.100000 Total energy: -362.801801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.801801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.985938 (E_RNA) where: Base-Base interactions energy: -252.754 where: short stacking energy: -111.485 Base-Backbone interact. energy: 3.006 local terms energy: -113.237669 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -24.054 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -22.100 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 502 Temperature: 1.150000 Total energy: -342.567360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.567360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.731381 (E_RNA) where: Base-Base interactions energy: -233.274 where: short stacking energy: -98.747 Base-Backbone interact. energy: -0.171 local terms energy: -109.286234 where: bonds (distance) C4'-P energy: -20.797 bonds (distance) P-C4' energy: -21.808 flat angles C4'-P-C4' energy: -27.015 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: -22.232 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 502 Temperature: 1.200000 Total energy: -327.576954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.576954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.722352 (E_RNA) where: Base-Base interactions energy: -218.231 where: short stacking energy: -87.856 Base-Backbone interact. energy: -0.669 local terms energy: -108.823140 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -26.137 flat angles P-C4'-P energy: -11.672 tors. eta vs tors. theta energy: -18.188 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 502 Temperature: 1.250000 Total energy: -283.876277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.876277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.597717 (E_RNA) where: Base-Base interactions energy: -195.557 where: short stacking energy: -83.430 Base-Backbone interact. energy: -1.647 local terms energy: -95.393762 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -16.022 flat angles P-C4'-P energy: -17.254 tors. eta vs tors. theta energy: -13.349 Dist. restrs. and SS energy: 8.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 502 Temperature: 1.300000 Total energy: -301.293350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.293350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.626747 (E_RNA) where: Base-Base interactions energy: -207.275 where: short stacking energy: -84.262 Base-Backbone interact. energy: -0.163 local terms energy: -94.189361 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -23.455 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -10.257 tors. eta vs tors. theta energy: -11.263 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 502 Temperature: 1.350000 Total energy: -309.337126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.337126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.423850 (E_RNA) where: Base-Base interactions energy: -216.018 where: short stacking energy: -80.832 Base-Backbone interact. energy: -1.410 local terms energy: -92.300953 where: bonds (distance) C4'-P energy: -20.593 bonds (distance) P-C4' energy: -20.318 flat angles C4'-P-C4' energy: -23.607 flat angles P-C4'-P energy: -15.887 tors. eta vs tors. theta energy: -11.896 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 503 Temperature: 0.900000 Total energy: -382.195727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.195727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.358310 (E_RNA) where: Base-Base interactions energy: -261.252 where: short stacking energy: -108.726 Base-Backbone interact. energy: -0.492 local terms energy: -120.614421 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -29.396 flat angles C4'-P-C4' energy: -17.636 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -29.110 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 503 Temperature: 0.950000 Total energy: -403.212206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.212206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.300996 (E_RNA) where: Base-Base interactions energy: -280.117 where: short stacking energy: -122.049 Base-Backbone interact. energy: -1.309 local terms energy: -121.874627 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -20.763 flat angles C4'-P-C4' energy: -23.979 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -32.189 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 503 Temperature: 1.000000 Total energy: -368.221816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.221816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.458121 (E_RNA) where: Base-Base interactions energy: -252.692 where: short stacking energy: -109.733 Base-Backbone interact. energy: -1.549 local terms energy: -114.216988 where: bonds (distance) C4'-P energy: -21.409 bonds (distance) P-C4' energy: -30.300 flat angles C4'-P-C4' energy: -22.858 flat angles P-C4'-P energy: -12.447 tors. eta vs tors. theta energy: -27.203 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 503 Temperature: 1.050000 Total energy: -366.254740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.254740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.394007 (E_RNA) where: Base-Base interactions energy: -248.324 where: short stacking energy: -100.933 Base-Backbone interact. energy: -1.480 local terms energy: -116.590107 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -22.637 flat angles C4'-P-C4' energy: -26.577 flat angles P-C4'-P energy: -17.832 tors. eta vs tors. theta energy: -22.998 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 503 Temperature: 1.100000 Total energy: -362.346220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.346220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.482452 (E_RNA) where: Base-Base interactions energy: -262.247 where: short stacking energy: -109.492 Base-Backbone interact. energy: -2.352 local terms energy: -97.883230 where: bonds (distance) C4'-P energy: -22.262 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -20.859 flat angles P-C4'-P energy: -10.650 tors. eta vs tors. theta energy: -21.019 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 503 Temperature: 1.150000 Total energy: -330.693702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.693702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.755686 (E_RNA) where: Base-Base interactions energy: -218.621 where: short stacking energy: -90.987 Base-Backbone interact. energy: -0.291 local terms energy: -111.843081 where: bonds (distance) C4'-P energy: -26.974 bonds (distance) P-C4' energy: -23.608 flat angles C4'-P-C4' energy: -26.195 flat angles P-C4'-P energy: -16.129 tors. eta vs tors. theta energy: -18.938 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 503 Temperature: 1.200000 Total energy: -334.533297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.533297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.585116 (E_RNA) where: Base-Base interactions energy: -233.425 where: short stacking energy: -104.679 Base-Backbone interact. energy: -0.415 local terms energy: -100.744897 where: bonds (distance) C4'-P energy: -18.559 bonds (distance) P-C4' energy: -17.823 flat angles C4'-P-C4' energy: -18.624 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -26.087 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 503 Temperature: 1.250000 Total energy: -303.185779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.185779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.450466 (E_RNA) where: Base-Base interactions energy: -206.078 where: short stacking energy: -83.122 Base-Backbone interact. energy: -1.069 local terms energy: -96.303384 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -15.361 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -15.755 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 503 Temperature: 1.300000 Total energy: -286.899097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.899097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.821982 (E_RNA) where: Base-Base interactions energy: -203.592 where: short stacking energy: -87.402 Base-Backbone interact. energy: -0.028 local terms energy: -91.202308 where: bonds (distance) C4'-P energy: -17.948 bonds (distance) P-C4' energy: -18.714 flat angles C4'-P-C4' energy: -14.562 flat angles P-C4'-P energy: -16.919 tors. eta vs tors. theta energy: -23.060 Dist. restrs. and SS energy: 7.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 503 Temperature: 1.350000 Total energy: -288.085279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.085279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.382486 (E_RNA) where: Base-Base interactions energy: -193.681 where: short stacking energy: -68.047 Base-Backbone interact. energy: 0.909 local terms energy: -96.131399 where: bonds (distance) C4'-P energy: -14.863 bonds (distance) P-C4' energy: -23.210 flat angles C4'-P-C4' energy: -23.244 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -15.041 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.521 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 504 Temperature: 0.900000 Total energy: -419.439034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.439034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.484966 (E_RNA) where: Base-Base interactions energy: -293.658 where: short stacking energy: -129.857 Base-Backbone interact. energy: -0.078 local terms energy: -125.748486 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -26.381 flat angles P-C4'-P energy: -18.284 tors. eta vs tors. theta energy: -30.905 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 504 Temperature: 0.950000 Total energy: -381.095586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.095586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.133880 (E_RNA) where: Base-Base interactions energy: -267.348 where: short stacking energy: -110.643 Base-Backbone interact. energy: 0.137 local terms energy: -113.923042 where: bonds (distance) C4'-P energy: -19.166 bonds (distance) P-C4' energy: -30.630 flat angles C4'-P-C4' energy: -19.739 flat angles P-C4'-P energy: -16.897 tors. eta vs tors. theta energy: -27.492 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 504 Temperature: 1.000000 Total energy: -373.803086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.803086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.952014 (E_RNA) where: Base-Base interactions energy: -249.160 where: short stacking energy: -105.905 Base-Backbone interact. energy: -0.446 local terms energy: -124.345807 where: bonds (distance) C4'-P energy: -21.317 bonds (distance) P-C4' energy: -31.076 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -23.848 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 504 Temperature: 1.050000 Total energy: -376.077428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.077428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.218363 (E_RNA) where: Base-Base interactions energy: -262.906 where: short stacking energy: -112.740 Base-Backbone interact. energy: -0.209 local terms energy: -113.102846 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -12.432 tors. eta vs tors. theta energy: -27.716 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 504 Temperature: 1.100000 Total energy: -336.567755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.567755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.159934 (E_RNA) where: Base-Base interactions energy: -226.877 where: short stacking energy: -95.996 Base-Backbone interact. energy: -0.787 local terms energy: -109.495716 where: bonds (distance) C4'-P energy: -18.490 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -20.881 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -23.851 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 504 Temperature: 1.150000 Total energy: -338.513656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.513656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.769777 (E_RNA) where: Base-Base interactions energy: -236.135 where: short stacking energy: -98.586 Base-Backbone interact. energy: -1.426 local terms energy: -101.208256 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -21.197 flat angles C4'-P-C4' energy: -22.084 flat angles P-C4'-P energy: -15.897 tors. eta vs tors. theta energy: -16.305 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 504 Temperature: 1.200000 Total energy: -356.120834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.120834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.157303 (E_RNA) where: Base-Base interactions energy: -241.213 where: short stacking energy: -100.461 Base-Backbone interact. energy: -0.208 local terms energy: -114.736560 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -24.702 flat angles P-C4'-P energy: -15.213 tors. eta vs tors. theta energy: -27.337 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 504 Temperature: 1.250000 Total energy: -311.909602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.909602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.240598 (E_RNA) where: Base-Base interactions energy: -215.092 where: short stacking energy: -83.412 Base-Backbone interact. energy: -0.336 local terms energy: -96.812082 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -23.706 flat angles P-C4'-P energy: -8.284 tors. eta vs tors. theta energy: -15.364 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 504 Temperature: 1.300000 Total energy: -311.475050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.475050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.567415 (E_RNA) where: Base-Base interactions energy: -230.445 where: short stacking energy: -91.487 Base-Backbone interact. energy: 0.789 local terms energy: -82.789632 where: bonds (distance) C4'-P energy: -20.207 bonds (distance) P-C4' energy: -23.098 flat angles C4'-P-C4' energy: -17.662 flat angles P-C4'-P energy: -11.636 tors. eta vs tors. theta energy: -10.187 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.878 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 504 Temperature: 1.350000 Total energy: -272.663204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.663204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.003570 (E_RNA) where: Base-Base interactions energy: -188.968 where: short stacking energy: -71.897 Base-Backbone interact. energy: -0.811 local terms energy: -92.224503 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -23.561 flat angles C4'-P-C4' energy: -12.917 flat angles P-C4'-P energy: -11.912 tors. eta vs tors. theta energy: -18.821 Dist. restrs. and SS energy: 9.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 505 Temperature: 0.900000 Total energy: -409.976333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.976333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.193190 (E_RNA) where: Base-Base interactions energy: -277.422 where: short stacking energy: -120.911 Base-Backbone interact. energy: -0.951 local terms energy: -131.820678 where: bonds (distance) C4'-P energy: -23.765 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -18.830 tors. eta vs tors. theta energy: -30.051 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 505 Temperature: 0.950000 Total energy: -382.692685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.692685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.210078 (E_RNA) where: Base-Base interactions energy: -254.641 where: short stacking energy: -116.395 Base-Backbone interact. energy: -0.670 local terms energy: -127.899687 where: bonds (distance) C4'-P energy: -20.249 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -29.963 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 505 Temperature: 1.000000 Total energy: -380.538549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.538549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.629276 (E_RNA) where: Base-Base interactions energy: -269.788 where: short stacking energy: -113.665 Base-Backbone interact. energy: -0.666 local terms energy: -110.175633 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -25.022 flat angles P-C4'-P energy: -16.218 tors. eta vs tors. theta energy: -26.148 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 505 Temperature: 1.050000 Total energy: -372.151697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.151697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.291809 (E_RNA) where: Base-Base interactions energy: -256.908 where: short stacking energy: -114.672 Base-Backbone interact. energy: -0.477 local terms energy: -114.906115 where: bonds (distance) C4'-P energy: -21.118 bonds (distance) P-C4' energy: -21.456 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -18.168 tors. eta vs tors. theta energy: -22.813 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 505 Temperature: 1.100000 Total energy: -350.245835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.245835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.265172 (E_RNA) where: Base-Base interactions energy: -233.965 where: short stacking energy: -95.833 Base-Backbone interact. energy: -0.736 local terms energy: -115.564252 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -20.473 flat angles P-C4'-P energy: -11.215 tors. eta vs tors. theta energy: -26.937 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 505 Temperature: 1.150000 Total energy: -346.873541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.873541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.903025 (E_RNA) where: Base-Base interactions energy: -233.810 where: short stacking energy: -105.169 Base-Backbone interact. energy: -0.326 local terms energy: -112.767642 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -19.819 flat angles C4'-P-C4' energy: -26.597 flat angles P-C4'-P energy: -17.310 tors. eta vs tors. theta energy: -25.830 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 505 Temperature: 1.200000 Total energy: -327.975127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.975127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.272959 (E_RNA) where: Base-Base interactions energy: -224.931 where: short stacking energy: -83.366 Base-Backbone interact. energy: -0.014 local terms energy: -103.328027 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -25.175 flat angles P-C4'-P energy: -14.770 tors. eta vs tors. theta energy: -16.923 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 505 Temperature: 1.250000 Total energy: -309.848318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.848318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.073299 (E_RNA) where: Base-Base interactions energy: -219.352 where: short stacking energy: -88.312 Base-Backbone interact. energy: 3.230 local terms energy: -95.772423 where: bonds (distance) C4'-P energy: -15.559 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -20.831 flat angles P-C4'-P energy: -15.645 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.821 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 505 Temperature: 1.300000 Total energy: -321.061296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.061296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.156244 (E_RNA) where: Base-Base interactions energy: -226.662 where: short stacking energy: -96.827 Base-Backbone interact. energy: -0.467 local terms energy: -94.026922 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -17.782 flat angles C4'-P-C4' energy: -20.589 flat angles P-C4'-P energy: -8.158 tors. eta vs tors. theta energy: -22.910 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 505 Temperature: 1.350000 Total energy: -286.304766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.304766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.269313 (E_RNA) where: Base-Base interactions energy: -199.914 where: short stacking energy: -78.291 Base-Backbone interact. energy: -0.561 local terms energy: -92.794295 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -17.223 flat angles C4'-P-C4' energy: -19.648 flat angles P-C4'-P energy: -12.974 tors. eta vs tors. theta energy: -16.350 Dist. restrs. and SS energy: 6.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 506 Temperature: 0.900000 Total energy: -420.502532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.502532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.558278 (E_RNA) where: Base-Base interactions energy: -283.124 where: short stacking energy: -122.468 Base-Backbone interact. energy: -2.128 local terms energy: -135.306540 where: bonds (distance) C4'-P energy: -26.753 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -34.738 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 506 Temperature: 0.950000 Total energy: -375.989779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.989779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.082345 (E_RNA) where: Base-Base interactions energy: -251.444 where: short stacking energy: -112.917 Base-Backbone interact. energy: -1.993 local terms energy: -122.645121 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -26.174 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -27.896 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 506 Temperature: 1.000000 Total energy: -391.423258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.423258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.514568 (E_RNA) where: Base-Base interactions energy: -264.558 where: short stacking energy: -116.574 Base-Backbone interact. energy: -0.900 local terms energy: -126.056234 where: bonds (distance) C4'-P energy: -17.650 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -19.775 tors. eta vs tors. theta energy: -33.158 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 506 Temperature: 1.050000 Total energy: -377.940622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.940622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.268757 (E_RNA) where: Base-Base interactions energy: -256.488 where: short stacking energy: -112.260 Base-Backbone interact. energy: -0.559 local terms energy: -121.221411 where: bonds (distance) C4'-P energy: -24.734 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -28.438 flat angles P-C4'-P energy: -17.676 tors. eta vs tors. theta energy: -27.065 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 506 Temperature: 1.100000 Total energy: -337.922417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.922417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.256328 (E_RNA) where: Base-Base interactions energy: -233.944 where: short stacking energy: -99.824 Base-Backbone interact. energy: -0.278 local terms energy: -104.034069 where: bonds (distance) C4'-P energy: -14.978 bonds (distance) P-C4' energy: -27.366 flat angles C4'-P-C4' energy: -22.301 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -19.630 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 506 Temperature: 1.150000 Total energy: -328.129301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.129301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.554623 (E_RNA) where: Base-Base interactions energy: -228.380 where: short stacking energy: -94.759 Base-Backbone interact. energy: -1.768 local terms energy: -98.406302 where: bonds (distance) C4'-P energy: -19.737 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -25.372 flat angles P-C4'-P energy: -13.946 tors. eta vs tors. theta energy: -22.297 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 506 Temperature: 1.200000 Total energy: -329.595403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.595403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.077180 (E_RNA) where: Base-Base interactions energy: -239.249 where: short stacking energy: -98.761 Base-Backbone interact. energy: -0.685 local terms energy: -90.143437 where: bonds (distance) C4'-P energy: -18.272 bonds (distance) P-C4' energy: -19.949 flat angles C4'-P-C4' energy: -15.360 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: -20.948 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 506 Temperature: 1.250000 Total energy: -318.371581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.371581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.407197 (E_RNA) where: Base-Base interactions energy: -220.566 where: short stacking energy: -85.989 Base-Backbone interact. energy: -0.988 local terms energy: -98.059796 where: bonds (distance) C4'-P energy: -21.508 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -25.350 flat angles P-C4'-P energy: -8.278 tors. eta vs tors. theta energy: -18.481 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.206 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 506 Temperature: 1.300000 Total energy: -321.243725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.243725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.316320 (E_RNA) where: Base-Base interactions energy: -225.011 where: short stacking energy: -96.752 Base-Backbone interact. energy: 0.642 local terms energy: -96.946816 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -24.992 flat angles C4'-P-C4' energy: -21.119 flat angles P-C4'-P energy: -8.926 tors. eta vs tors. theta energy: -20.550 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 506 Temperature: 1.350000 Total energy: -317.985648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.985648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.049666 (E_RNA) where: Base-Base interactions energy: -223.819 where: short stacking energy: -92.953 Base-Backbone interact. energy: 1.066 local terms energy: -104.296702 where: bonds (distance) C4'-P energy: -22.892 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -21.561 flat angles P-C4'-P energy: -11.967 tors. eta vs tors. theta energy: -23.081 Dist. restrs. and SS energy: 9.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 507 Temperature: 0.900000 Total energy: -406.703645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.703645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.835094 (E_RNA) where: Base-Base interactions energy: -271.950 where: short stacking energy: -118.131 Base-Backbone interact. energy: -1.055 local terms energy: -133.829557 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: -31.751 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 507 Temperature: 0.950000 Total energy: -391.524291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.524291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.571146 (E_RNA) where: Base-Base interactions energy: -264.797 where: short stacking energy: -124.235 Base-Backbone interact. energy: -0.177 local terms energy: -126.596790 where: bonds (distance) C4'-P energy: -22.352 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -17.628 tors. eta vs tors. theta energy: -30.722 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 507 Temperature: 1.000000 Total energy: -389.811340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.811340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.917531 (E_RNA) where: Base-Base interactions energy: -263.979 where: short stacking energy: -118.832 Base-Backbone interact. energy: 0.683 local terms energy: -126.621776 where: bonds (distance) C4'-P energy: -28.906 bonds (distance) P-C4' energy: -18.588 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -15.805 tors. eta vs tors. theta energy: -33.138 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 507 Temperature: 1.050000 Total energy: -375.897116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.897116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.897116 (E_RNA) where: Base-Base interactions energy: -261.823 where: short stacking energy: -100.826 Base-Backbone interact. energy: -0.447 local terms energy: -113.627032 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -23.040 flat angles P-C4'-P energy: -15.931 tors. eta vs tors. theta energy: -22.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 507 Temperature: 1.100000 Total energy: -345.208051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.208051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.400528 (E_RNA) where: Base-Base interactions energy: -237.187 where: short stacking energy: -100.673 Base-Backbone interact. energy: 1.028 local terms energy: -109.240700 where: bonds (distance) C4'-P energy: -16.654 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -19.748 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -23.098 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 507 Temperature: 1.150000 Total energy: -355.941847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.941847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.058781 (E_RNA) where: Base-Base interactions energy: -248.646 where: short stacking energy: -99.085 Base-Backbone interact. energy: -0.273 local terms energy: -107.140558 where: bonds (distance) C4'-P energy: -25.467 bonds (distance) P-C4' energy: -24.985 flat angles C4'-P-C4' energy: -21.470 flat angles P-C4'-P energy: -15.751 tors. eta vs tors. theta energy: -19.468 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 507 Temperature: 1.200000 Total energy: -338.734091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.734091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.264461 (E_RNA) where: Base-Base interactions energy: -223.574 where: short stacking energy: -88.652 Base-Backbone interact. energy: 0.649 local terms energy: -116.340171 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -23.424 flat angles P-C4'-P energy: -17.599 tors. eta vs tors. theta energy: -22.738 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 507 Temperature: 1.250000 Total energy: -325.524370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.524370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.880428 (E_RNA) where: Base-Base interactions energy: -225.349 where: short stacking energy: -91.499 Base-Backbone interact. energy: -0.524 local terms energy: -100.348834 where: bonds (distance) C4'-P energy: -17.442 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -25.919 flat angles P-C4'-P energy: -9.823 tors. eta vs tors. theta energy: -23.889 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 507 Temperature: 1.300000 Total energy: -302.417260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.417260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.542719 (E_RNA) where: Base-Base interactions energy: -213.574 where: short stacking energy: -85.121 Base-Backbone interact. energy: -0.630 local terms energy: -88.339275 where: bonds (distance) C4'-P energy: -16.362 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -23.361 flat angles P-C4'-P energy: -11.806 tors. eta vs tors. theta energy: -13.184 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 507 Temperature: 1.350000 Total energy: -308.534580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.534580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.351457 (E_RNA) where: Base-Base interactions energy: -214.016 where: short stacking energy: -88.584 Base-Backbone interact. energy: -1.067 local terms energy: -102.268443 where: bonds (distance) C4'-P energy: -20.179 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -23.329 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: -15.197 Dist. restrs. and SS energy: 8.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 508 Temperature: 0.900000 Total energy: -410.970850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.970850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.007553 (E_RNA) where: Base-Base interactions energy: -270.568 where: short stacking energy: -131.295 Base-Backbone interact. energy: -0.009 local terms energy: -140.431309 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -27.107 flat angles C4'-P-C4' energy: -27.082 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -33.971 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 508 Temperature: 0.950000 Total energy: -404.812232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.812232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.855167 (E_RNA) where: Base-Base interactions energy: -289.113 where: short stacking energy: -128.109 Base-Backbone interact. energy: 2.964 local terms energy: -118.706705 where: bonds (distance) C4'-P energy: -17.406 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -23.777 flat angles P-C4'-P energy: -16.717 tors. eta vs tors. theta energy: -32.237 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 508 Temperature: 1.000000 Total energy: -381.745073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.745073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.856500 (E_RNA) where: Base-Base interactions energy: -255.520 where: short stacking energy: -105.896 Base-Backbone interact. energy: -0.438 local terms energy: -125.898462 where: bonds (distance) C4'-P energy: -29.888 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -26.790 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -27.030 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 508 Temperature: 1.050000 Total energy: -367.709021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.709021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.774154 (E_RNA) where: Base-Base interactions energy: -249.848 where: short stacking energy: -103.904 Base-Backbone interact. energy: -0.491 local terms energy: -117.434930 where: bonds (distance) C4'-P energy: -20.861 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -25.592 flat angles P-C4'-P energy: -17.184 tors. eta vs tors. theta energy: -23.827 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 508 Temperature: 1.100000 Total energy: -368.864419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.864419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.274602 (E_RNA) where: Base-Base interactions energy: -254.255 where: short stacking energy: -102.696 Base-Backbone interact. energy: -1.426 local terms energy: -113.593564 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -28.506 flat angles C4'-P-C4' energy: -24.057 flat angles P-C4'-P energy: -14.985 tors. eta vs tors. theta energy: -22.757 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 508 Temperature: 1.150000 Total energy: -351.451440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.451440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.836211 (E_RNA) where: Base-Base interactions energy: -242.840 where: short stacking energy: -109.169 Base-Backbone interact. energy: -0.340 local terms energy: -108.656121 where: bonds (distance) C4'-P energy: -27.914 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -21.938 flat angles P-C4'-P energy: -10.525 tors. eta vs tors. theta energy: -22.871 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 508 Temperature: 1.200000 Total energy: -332.792632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.792632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.983308 (E_RNA) where: Base-Base interactions energy: -224.660 where: short stacking energy: -91.655 Base-Backbone interact. energy: -0.300 local terms energy: -108.023950 where: bonds (distance) C4'-P energy: -20.088 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -24.929 flat angles P-C4'-P energy: -16.419 tors. eta vs tors. theta energy: -20.833 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 508 Temperature: 1.250000 Total energy: -309.447570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.447570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.482700 (E_RNA) where: Base-Base interactions energy: -215.114 where: short stacking energy: -86.940 Base-Backbone interact. energy: -0.584 local terms energy: -93.784533 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -22.791 flat angles C4'-P-C4' energy: -14.121 flat angles P-C4'-P energy: -14.926 tors. eta vs tors. theta energy: -17.152 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 508 Temperature: 1.300000 Total energy: -314.406241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.406241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.503779 (E_RNA) where: Base-Base interactions energy: -221.071 where: short stacking energy: -95.585 Base-Backbone interact. energy: -1.251 local terms energy: -99.182039 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -13.530 flat angles C4'-P-C4' energy: -24.095 flat angles P-C4'-P energy: -13.581 tors. eta vs tors. theta energy: -24.075 Dist. restrs. and SS energy: 7.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 508 Temperature: 1.350000 Total energy: -298.867374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.867374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.088000 (E_RNA) where: Base-Base interactions energy: -206.659 where: short stacking energy: -78.374 Base-Backbone interact. energy: -0.269 local terms energy: -92.159463 where: bonds (distance) C4'-P energy: -14.769 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -23.536 flat angles P-C4'-P energy: -12.338 tors. eta vs tors. theta energy: -14.635 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 509 Temperature: 0.900000 Total energy: -406.894148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.894148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.918372 (E_RNA) where: Base-Base interactions energy: -276.312 where: short stacking energy: -125.657 Base-Backbone interact. energy: -0.239 local terms energy: -130.368223 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -24.236 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -33.361 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 509 Temperature: 0.950000 Total energy: -420.517852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.517852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.551300 (E_RNA) where: Base-Base interactions energy: -293.384 where: short stacking energy: -132.712 Base-Backbone interact. energy: -1.143 local terms energy: -126.024130 where: bonds (distance) C4'-P energy: -27.823 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -18.864 flat angles P-C4'-P energy: -16.791 tors. eta vs tors. theta energy: -35.742 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 509 Temperature: 1.000000 Total energy: -385.873858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.873858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.075197 (E_RNA) where: Base-Base interactions energy: -260.806 where: short stacking energy: -107.589 Base-Backbone interact. energy: -0.654 local terms energy: -124.614983 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -28.200 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -17.706 tors. eta vs tors. theta energy: -29.183 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 509 Temperature: 1.050000 Total energy: -368.344756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.344756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.455968 (E_RNA) where: Base-Base interactions energy: -255.797 where: short stacking energy: -103.925 Base-Backbone interact. energy: -0.817 local terms energy: -111.842099 where: bonds (distance) C4'-P energy: -23.570 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -25.565 flat angles P-C4'-P energy: -14.369 tors. eta vs tors. theta energy: -20.208 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 509 Temperature: 1.100000 Total energy: -355.150808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.150808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.233923 (E_RNA) where: Base-Base interactions energy: -242.293 where: short stacking energy: -105.088 Base-Backbone interact. energy: 0.604 local terms energy: -113.544066 where: bonds (distance) C4'-P energy: -26.286 bonds (distance) P-C4' energy: -25.367 flat angles C4'-P-C4' energy: -19.394 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -23.346 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 509 Temperature: 1.150000 Total energy: -333.174123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.174123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.380072 (E_RNA) where: Base-Base interactions energy: -229.871 where: short stacking energy: -97.984 Base-Backbone interact. energy: 1.901 local terms energy: -105.409462 where: bonds (distance) C4'-P energy: -21.264 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -21.749 flat angles P-C4'-P energy: -13.733 tors. eta vs tors. theta energy: -22.708 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 509 Temperature: 1.200000 Total energy: -329.066929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.066929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.524749 (E_RNA) where: Base-Base interactions energy: -229.131 where: short stacking energy: -93.788 Base-Backbone interact. energy: -0.123 local terms energy: -100.270870 where: bonds (distance) C4'-P energy: -16.503 bonds (distance) P-C4' energy: -20.439 flat angles C4'-P-C4' energy: -20.638 flat angles P-C4'-P energy: -18.653 tors. eta vs tors. theta energy: -24.039 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 509 Temperature: 1.250000 Total energy: -312.161733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.161733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.450620 (E_RNA) where: Base-Base interactions energy: -215.680 where: short stacking energy: -83.874 Base-Backbone interact. energy: 0.734 local terms energy: -97.504351 where: bonds (distance) C4'-P energy: -20.088 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -17.131 flat angles P-C4'-P energy: -15.854 tors. eta vs tors. theta energy: -21.487 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 509 Temperature: 1.300000 Total energy: -312.497704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.497704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.089102 (E_RNA) where: Base-Base interactions energy: -218.363 where: short stacking energy: -79.232 Base-Backbone interact. energy: 1.326 local terms energy: -106.051693 where: bonds (distance) C4'-P energy: -21.923 bonds (distance) P-C4' energy: -21.238 flat angles C4'-P-C4' energy: -26.281 flat angles P-C4'-P energy: -13.589 tors. eta vs tors. theta energy: -23.020 Dist. restrs. and SS energy: 10.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 509 Temperature: 1.350000 Total energy: -310.828294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.828294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.144024 (E_RNA) where: Base-Base interactions energy: -218.468 where: short stacking energy: -90.320 Base-Backbone interact. energy: -0.546 local terms energy: -92.130648 where: bonds (distance) C4'-P energy: -23.500 bonds (distance) P-C4' energy: -14.968 flat angles C4'-P-C4' energy: -24.910 flat angles P-C4'-P energy: -7.912 tors. eta vs tors. theta energy: -20.840 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 510 Temperature: 0.900000 Total energy: -404.542862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.542862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.664270 (E_RNA) where: Base-Base interactions energy: -271.488 where: short stacking energy: -129.431 Base-Backbone interact. energy: -0.366 local terms energy: -132.810378 where: bonds (distance) C4'-P energy: -27.056 bonds (distance) P-C4' energy: -21.702 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -19.153 tors. eta vs tors. theta energy: -33.948 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 510 Temperature: 0.950000 Total energy: -396.625492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.625492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.823260 (E_RNA) where: Base-Base interactions energy: -279.548 where: short stacking energy: -122.371 Base-Backbone interact. energy: -0.719 local terms energy: -116.556136 where: bonds (distance) C4'-P energy: -24.535 bonds (distance) P-C4' energy: -19.741 flat angles C4'-P-C4' energy: -25.470 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -27.076 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 510 Temperature: 1.000000 Total energy: -380.009431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.009431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.082286 (E_RNA) where: Base-Base interactions energy: -260.527 where: short stacking energy: -111.014 Base-Backbone interact. energy: -0.818 local terms energy: -118.737056 where: bonds (distance) C4'-P energy: -23.144 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -24.379 flat angles P-C4'-P energy: -15.961 tors. eta vs tors. theta energy: -29.872 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 510 Temperature: 1.050000 Total energy: -361.520649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.520649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.520649 (E_RNA) where: Base-Base interactions energy: -254.029 where: short stacking energy: -98.665 Base-Backbone interact. energy: -1.035 local terms energy: -106.457219 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -24.293 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -15.003 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 510 Temperature: 1.100000 Total energy: -326.656285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.656285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.872699 (E_RNA) where: Base-Base interactions energy: -218.522 where: short stacking energy: -92.398 Base-Backbone interact. energy: -0.583 local terms energy: -107.766763 where: bonds (distance) C4'-P energy: -22.916 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -24.871 flat angles P-C4'-P energy: -13.876 tors. eta vs tors. theta energy: -16.206 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 510 Temperature: 1.150000 Total energy: -335.741188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.741188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.003105 (E_RNA) where: Base-Base interactions energy: -243.818 where: short stacking energy: -97.479 Base-Backbone interact. energy: 1.570 local terms energy: -93.755357 where: bonds (distance) C4'-P energy: -13.029 bonds (distance) P-C4' energy: -23.167 flat angles C4'-P-C4' energy: -23.505 flat angles P-C4'-P energy: -12.039 tors. eta vs tors. theta energy: -22.015 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 510 Temperature: 1.200000 Total energy: -343.775860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.775860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.850133 (E_RNA) where: Base-Base interactions energy: -229.997 where: short stacking energy: -99.969 Base-Backbone interact. energy: -0.856 local terms energy: -112.997427 where: bonds (distance) C4'-P energy: -20.213 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -20.524 flat angles P-C4'-P energy: -17.934 tors. eta vs tors. theta energy: -25.126 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 510 Temperature: 1.250000 Total energy: -336.832720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.832720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.872995 (E_RNA) where: Base-Base interactions energy: -223.970 where: short stacking energy: -91.750 Base-Backbone interact. energy: -1.041 local terms energy: -111.862025 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -21.804 flat angles C4'-P-C4' energy: -19.755 flat angles P-C4'-P energy: -21.088 tors. eta vs tors. theta energy: -22.328 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 510 Temperature: 1.300000 Total energy: -302.147335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.147335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.502964 (E_RNA) where: Base-Base interactions energy: -199.316 where: short stacking energy: -82.327 Base-Backbone interact. energy: -0.539 local terms energy: -102.647751 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -22.092 flat angles C4'-P-C4' energy: -22.286 flat angles P-C4'-P energy: -14.906 tors. eta vs tors. theta energy: -16.848 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 510 Temperature: 1.350000 Total energy: -296.776841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.776841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.041469 (E_RNA) where: Base-Base interactions energy: -220.310 where: short stacking energy: -91.456 Base-Backbone interact. energy: 1.500 local terms energy: -85.178795 where: bonds (distance) C4'-P energy: -13.558 bonds (distance) P-C4' energy: -21.755 flat angles C4'-P-C4' energy: -22.910 flat angles P-C4'-P energy: -5.827 tors. eta vs tors. theta energy: -21.129 Dist. restrs. and SS energy: 6.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.948 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 511 Temperature: 0.900000 Total energy: -410.995378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.995378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.169108 (E_RNA) where: Base-Base interactions energy: -280.609 where: short stacking energy: -133.365 Base-Backbone interact. energy: -0.239 local terms energy: -130.321312 where: bonds (distance) C4'-P energy: -21.608 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -31.778 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 511 Temperature: 0.950000 Total energy: -402.204485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.204485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.454570 (E_RNA) where: Base-Base interactions energy: -281.290 where: short stacking energy: -118.045 Base-Backbone interact. energy: -0.944 local terms energy: -120.220120 where: bonds (distance) C4'-P energy: -26.377 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -26.174 flat angles P-C4'-P energy: -14.082 tors. eta vs tors. theta energy: -29.624 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 511 Temperature: 1.000000 Total energy: -370.413027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.413027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.647960 (E_RNA) where: Base-Base interactions energy: -249.568 where: short stacking energy: -103.398 Base-Backbone interact. energy: -1.946 local terms energy: -119.133903 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -25.154 flat angles C4'-P-C4' energy: -23.241 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -25.082 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 511 Temperature: 1.050000 Total energy: -353.832479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.832479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.148848 (E_RNA) where: Base-Base interactions energy: -252.382 where: short stacking energy: -96.585 Base-Backbone interact. energy: -0.280 local terms energy: -101.486707 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -17.089 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -15.062 tors. eta vs tors. theta energy: -18.232 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 511 Temperature: 1.100000 Total energy: -339.279896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.279896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.408216 (E_RNA) where: Base-Base interactions energy: -228.324 where: short stacking energy: -92.591 Base-Backbone interact. energy: -1.403 local terms energy: -109.681741 where: bonds (distance) C4'-P energy: -19.925 bonds (distance) P-C4' energy: -23.107 flat angles C4'-P-C4' energy: -26.641 flat angles P-C4'-P energy: -17.236 tors. eta vs tors. theta energy: -22.773 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 511 Temperature: 1.150000 Total energy: -350.436996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.436996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.505217 (E_RNA) where: Base-Base interactions energy: -235.296 where: short stacking energy: -109.349 Base-Backbone interact. energy: -0.199 local terms energy: -115.010165 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -26.319 flat angles C4'-P-C4' energy: -24.310 flat angles P-C4'-P energy: -15.253 tors. eta vs tors. theta energy: -26.118 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 511 Temperature: 1.200000 Total energy: -313.407924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.407924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.420448 (E_RNA) where: Base-Base interactions energy: -223.686 where: short stacking energy: -96.868 Base-Backbone interact. energy: -1.404 local terms energy: -91.330924 where: bonds (distance) C4'-P energy: -18.133 bonds (distance) P-C4' energy: -21.058 flat angles C4'-P-C4' energy: -21.121 flat angles P-C4'-P energy: -14.715 tors. eta vs tors. theta energy: -16.304 Dist. restrs. and SS energy: 3.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 511 Temperature: 1.250000 Total energy: -317.255506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.255506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.310325 (E_RNA) where: Base-Base interactions energy: -227.916 where: short stacking energy: -93.975 Base-Backbone interact. energy: -1.266 local terms energy: -88.127523 where: bonds (distance) C4'-P energy: -18.042 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -16.246 flat angles P-C4'-P energy: -14.002 tors. eta vs tors. theta energy: -17.646 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 511 Temperature: 1.300000 Total energy: -319.964736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.964736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.248705 (E_RNA) where: Base-Base interactions energy: -211.811 where: short stacking energy: -84.831 Base-Backbone interact. energy: -0.704 local terms energy: -107.733785 where: bonds (distance) C4'-P energy: -21.935 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -24.019 flat angles P-C4'-P energy: -16.386 tors. eta vs tors. theta energy: -19.057 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 511 Temperature: 1.350000 Total energy: -300.123206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.123206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.028610 (E_RNA) where: Base-Base interactions energy: -211.225 where: short stacking energy: -86.400 Base-Backbone interact. energy: 0.071 local terms energy: -96.874493 where: bonds (distance) C4'-P energy: -17.171 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -21.474 flat angles P-C4'-P energy: -11.959 tors. eta vs tors. theta energy: -23.347 Dist. restrs. and SS energy: 7.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 512 Temperature: 0.900000 Total energy: -408.023440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.023440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.024338 (E_RNA) where: Base-Base interactions energy: -273.354 where: short stacking energy: -111.981 Base-Backbone interact. energy: -1.947 local terms energy: -132.722989 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -30.087 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -26.082 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 512 Temperature: 0.950000 Total energy: -398.837999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.837999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.941159 (E_RNA) where: Base-Base interactions energy: -266.918 where: short stacking energy: -123.202 Base-Backbone interact. energy: -1.060 local terms energy: -130.963904 where: bonds (distance) C4'-P energy: -23.840 bonds (distance) P-C4' energy: -29.693 flat angles C4'-P-C4' energy: -24.029 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -29.499 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 512 Temperature: 1.000000 Total energy: -368.635208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.635208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.936791 (E_RNA) where: Base-Base interactions energy: -259.258 where: short stacking energy: -101.197 Base-Backbone interact. energy: -0.525 local terms energy: -109.153230 where: bonds (distance) C4'-P energy: -24.706 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -21.205 flat angles P-C4'-P energy: -16.233 tors. eta vs tors. theta energy: -21.730 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 512 Temperature: 1.050000 Total energy: -362.498388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.498388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.642505 (E_RNA) where: Base-Base interactions energy: -251.631 where: short stacking energy: -97.428 Base-Backbone interact. energy: -1.038 local terms energy: -109.973867 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -21.567 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -21.147 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 512 Temperature: 1.100000 Total energy: -352.943326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.943326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.052267 (E_RNA) where: Base-Base interactions energy: -236.409 where: short stacking energy: -103.763 Base-Backbone interact. energy: -0.476 local terms energy: -116.167391 where: bonds (distance) C4'-P energy: -20.982 bonds (distance) P-C4' energy: -22.681 flat angles C4'-P-C4' energy: -25.147 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -25.961 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 512 Temperature: 1.150000 Total energy: -318.337946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.337946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.677582 (E_RNA) where: Base-Base interactions energy: -210.537 where: short stacking energy: -90.253 Base-Backbone interact. energy: -0.714 local terms energy: -107.426115 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -26.511 flat angles C4'-P-C4' energy: -24.845 flat angles P-C4'-P energy: -15.834 tors. eta vs tors. theta energy: -17.484 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 512 Temperature: 1.200000 Total energy: -317.971326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.971326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.055142 (E_RNA) where: Base-Base interactions energy: -221.447 where: short stacking energy: -88.846 Base-Backbone interact. energy: -0.824 local terms energy: -95.783887 where: bonds (distance) C4'-P energy: -18.106 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -21.233 flat angles P-C4'-P energy: -12.667 tors. eta vs tors. theta energy: -17.033 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 512 Temperature: 1.250000 Total energy: -303.092184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.092184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.547514 (E_RNA) where: Base-Base interactions energy: -212.764 where: short stacking energy: -80.923 Base-Backbone interact. energy: -0.477 local terms energy: -90.306242 where: bonds (distance) C4'-P energy: -19.461 bonds (distance) P-C4' energy: -26.151 flat angles C4'-P-C4' energy: -14.125 flat angles P-C4'-P energy: -15.150 tors. eta vs tors. theta energy: -15.419 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 512 Temperature: 1.300000 Total energy: -315.337639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.337639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.651693 (E_RNA) where: Base-Base interactions energy: -218.241 where: short stacking energy: -87.712 Base-Backbone interact. energy: -0.724 local terms energy: -96.686602 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -15.706 flat angles C4'-P-C4' energy: -22.332 flat angles P-C4'-P energy: -16.178 tors. eta vs tors. theta energy: -19.739 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 512 Temperature: 1.350000 Total energy: -266.124919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.124919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.502853 (E_RNA) where: Base-Base interactions energy: -203.787 where: short stacking energy: -75.140 Base-Backbone interact. energy: -1.798 local terms energy: -68.010419 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -19.929 flat angles C4'-P-C4' energy: -10.610 flat angles P-C4'-P energy: -1.718 tors. eta vs tors. theta energy: -15.386 Dist. restrs. and SS energy: 7.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 513 Temperature: 0.900000 Total energy: -409.134245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.134245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.259379 (E_RNA) where: Base-Base interactions energy: -279.464 where: short stacking energy: -119.359 Base-Backbone interact. energy: -1.135 local terms energy: -128.660582 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -16.983 tors. eta vs tors. theta energy: -30.767 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 513 Temperature: 0.950000 Total energy: -391.772025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.772025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.119994 (E_RNA) where: Base-Base interactions energy: -267.736 where: short stacking energy: -131.983 Base-Backbone interact. energy: -1.134 local terms energy: -123.250144 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -20.230 flat angles C4'-P-C4' energy: -25.626 flat angles P-C4'-P energy: -15.038 tors. eta vs tors. theta energy: -33.583 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 513 Temperature: 1.000000 Total energy: -378.763024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.763024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.869022 (E_RNA) where: Base-Base interactions energy: -265.129 where: short stacking energy: -103.607 Base-Backbone interact. energy: 3.398 local terms energy: -117.137827 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -29.352 flat angles C4'-P-C4' energy: -25.283 flat angles P-C4'-P energy: -17.083 tors. eta vs tors. theta energy: -19.680 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 513 Temperature: 1.050000 Total energy: -355.589437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.589437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.930624 (E_RNA) where: Base-Base interactions energy: -239.683 where: short stacking energy: -99.401 Base-Backbone interact. energy: -1.149 local terms energy: -115.098464 where: bonds (distance) C4'-P energy: -28.906 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -26.289 flat angles P-C4'-P energy: -14.014 tors. eta vs tors. theta energy: -20.572 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 513 Temperature: 1.100000 Total energy: -358.088835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.088835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.100463 (E_RNA) where: Base-Base interactions energy: -242.597 where: short stacking energy: -105.622 Base-Backbone interact. energy: -0.262 local terms energy: -115.241252 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -23.870 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -27.738 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 513 Temperature: 1.150000 Total energy: -318.114395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.114395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.165236 (E_RNA) where: Base-Base interactions energy: -228.904 where: short stacking energy: -92.490 Base-Backbone interact. energy: -0.828 local terms energy: -88.433280 where: bonds (distance) C4'-P energy: -14.156 bonds (distance) P-C4' energy: -14.323 flat angles C4'-P-C4' energy: -26.207 flat angles P-C4'-P energy: -15.837 tors. eta vs tors. theta energy: -17.910 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 513 Temperature: 1.200000 Total energy: -303.431512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.431512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.930974 (E_RNA) where: Base-Base interactions energy: -210.990 where: short stacking energy: -84.914 Base-Backbone interact. energy: 3.246 local terms energy: -96.186634 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -21.617 flat angles C4'-P-C4' energy: -17.647 flat angles P-C4'-P energy: -12.192 tors. eta vs tors. theta energy: -21.438 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 513 Temperature: 1.250000 Total energy: -314.371307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.371307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.703270 (E_RNA) where: Base-Base interactions energy: -213.338 where: short stacking energy: -88.413 Base-Backbone interact. energy: -0.489 local terms energy: -100.915159 where: bonds (distance) C4'-P energy: -25.772 bonds (distance) P-C4' energy: -14.426 flat angles C4'-P-C4' energy: -20.719 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -18.999 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 513 Temperature: 1.300000 Total energy: -306.612175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.612175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.847035 (E_RNA) where: Base-Base interactions energy: -225.945 where: short stacking energy: -95.717 Base-Backbone interact. energy: -1.059 local terms energy: -79.843338 where: bonds (distance) C4'-P energy: -12.063 bonds (distance) P-C4' energy: -13.328 flat angles C4'-P-C4' energy: -23.412 flat angles P-C4'-P energy: -5.892 tors. eta vs tors. theta energy: -25.148 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 513 Temperature: 1.350000 Total energy: -272.490957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.490957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.611871 (E_RNA) where: Base-Base interactions energy: -202.011 where: short stacking energy: -74.828 Base-Backbone interact. energy: -0.712 local terms energy: -80.888805 where: bonds (distance) C4'-P energy: -15.464 bonds (distance) P-C4' energy: -23.054 flat angles C4'-P-C4' energy: -17.787 flat angles P-C4'-P energy: -7.404 tors. eta vs tors. theta energy: -17.180 Dist. restrs. and SS energy: 11.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 514 Temperature: 0.900000 Total energy: -401.546277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.546277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.626025 (E_RNA) where: Base-Base interactions energy: -269.097 where: short stacking energy: -127.039 Base-Backbone interact. energy: -0.621 local terms energy: -131.907771 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -30.628 flat angles C4'-P-C4' energy: -25.102 flat angles P-C4'-P energy: -18.708 tors. eta vs tors. theta energy: -33.281 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 514 Temperature: 0.950000 Total energy: -395.279960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.279960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.388288 (E_RNA) where: Base-Base interactions energy: -276.572 where: short stacking energy: -111.031 Base-Backbone interact. energy: -2.858 local terms energy: -115.957705 where: bonds (distance) C4'-P energy: -27.002 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -25.436 flat angles P-C4'-P energy: -13.209 tors. eta vs tors. theta energy: -27.053 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 514 Temperature: 1.000000 Total energy: -369.013497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.013497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.362035 (E_RNA) where: Base-Base interactions energy: -252.250 where: short stacking energy: -101.084 Base-Backbone interact. energy: -2.653 local terms energy: -114.458993 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -24.608 flat angles P-C4'-P energy: -16.926 tors. eta vs tors. theta energy: -19.388 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 514 Temperature: 1.050000 Total energy: -353.904817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.904817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.948714 (E_RNA) where: Base-Base interactions energy: -247.444 where: short stacking energy: -95.118 Base-Backbone interact. energy: -0.505 local terms energy: -105.999120 where: bonds (distance) C4'-P energy: -25.206 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -26.174 flat angles P-C4'-P energy: -16.695 tors. eta vs tors. theta energy: -12.841 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 514 Temperature: 1.100000 Total energy: -337.799426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.799426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.891324 (E_RNA) where: Base-Base interactions energy: -221.994 where: short stacking energy: -100.444 Base-Backbone interact. energy: 0.720 local terms energy: -116.617002 where: bonds (distance) C4'-P energy: -27.645 bonds (distance) P-C4' energy: -30.229 flat angles C4'-P-C4' energy: -28.200 flat angles P-C4'-P energy: -9.496 tors. eta vs tors. theta energy: -21.047 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 514 Temperature: 1.150000 Total energy: -317.473267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.473267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.918160 (E_RNA) where: Base-Base interactions energy: -214.426 where: short stacking energy: -84.035 Base-Backbone interact. energy: -1.082 local terms energy: -102.409782 where: bonds (distance) C4'-P energy: -23.248 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -19.774 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -16.698 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 514 Temperature: 1.200000 Total energy: -335.788221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.788221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.113067 (E_RNA) where: Base-Base interactions energy: -228.136 where: short stacking energy: -94.976 Base-Backbone interact. energy: 2.161 local terms energy: -110.138057 where: bonds (distance) C4'-P energy: -20.743 bonds (distance) P-C4' energy: -28.027 flat angles C4'-P-C4' energy: -23.334 flat angles P-C4'-P energy: -15.663 tors. eta vs tors. theta energy: -22.372 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 514 Temperature: 1.250000 Total energy: -303.513850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.513850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.777544 (E_RNA) where: Base-Base interactions energy: -206.761 where: short stacking energy: -83.271 Base-Backbone interact. energy: -0.422 local terms energy: -96.594578 where: bonds (distance) C4'-P energy: -21.103 bonds (distance) P-C4' energy: -22.535 flat angles C4'-P-C4' energy: -24.669 flat angles P-C4'-P energy: -12.200 tors. eta vs tors. theta energy: -16.087 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 514 Temperature: 1.300000 Total energy: -321.984715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.984715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.170096 (E_RNA) where: Base-Base interactions energy: -223.590 where: short stacking energy: -85.662 Base-Backbone interact. energy: 1.551 local terms energy: -100.130802 where: bonds (distance) C4'-P energy: -28.550 bonds (distance) P-C4' energy: -20.487 flat angles C4'-P-C4' energy: -26.773 flat angles P-C4'-P energy: -3.667 tors. eta vs tors. theta energy: -20.654 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 514 Temperature: 1.350000 Total energy: -292.383373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.383373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.596496 (E_RNA) where: Base-Base interactions energy: -202.399 where: short stacking energy: -82.330 Base-Backbone interact. energy: -0.969 local terms energy: -98.228864 where: bonds (distance) C4'-P energy: -21.964 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -18.747 flat angles P-C4'-P energy: -16.184 tors. eta vs tors. theta energy: -15.918 Dist. restrs. and SS energy: 9.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 515 Temperature: 0.900000 Total energy: -399.789972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.789972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.791003 (E_RNA) where: Base-Base interactions energy: -264.341 where: short stacking energy: -125.148 Base-Backbone interact. energy: 0.355 local terms energy: -135.804877 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -29.231 flat angles C4'-P-C4' energy: -26.393 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -33.432 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 515 Temperature: 0.950000 Total energy: -393.165094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.165094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.327278 (E_RNA) where: Base-Base interactions energy: -270.943 where: short stacking energy: -106.204 Base-Backbone interact. energy: 3.781 local terms energy: -126.165430 where: bonds (distance) C4'-P energy: -27.975 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -12.931 tors. eta vs tors. theta energy: -26.193 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 515 Temperature: 1.000000 Total energy: -368.580708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.580708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.635446 (E_RNA) where: Base-Base interactions energy: -262.192 where: short stacking energy: -100.555 Base-Backbone interact. energy: -2.811 local terms energy: -103.632657 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -21.919 flat angles C4'-P-C4' energy: -23.142 flat angles P-C4'-P energy: -10.723 tors. eta vs tors. theta energy: -22.562 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 515 Temperature: 1.050000 Total energy: -362.140140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.140140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.329457 (E_RNA) where: Base-Base interactions energy: -252.133 where: short stacking energy: -110.608 Base-Backbone interact. energy: -0.004 local terms energy: -110.192642 where: bonds (distance) C4'-P energy: -17.150 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -21.874 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -28.092 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 515 Temperature: 1.100000 Total energy: -354.673477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.673477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.728281 (E_RNA) where: Base-Base interactions energy: -248.582 where: short stacking energy: -97.003 Base-Backbone interact. energy: -0.802 local terms energy: -105.344145 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -19.977 flat angles P-C4'-P energy: -17.479 tors. eta vs tors. theta energy: -21.303 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 515 Temperature: 1.150000 Total energy: -343.529448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.529448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.609107 (E_RNA) where: Base-Base interactions energy: -238.383 where: short stacking energy: -94.184 Base-Backbone interact. energy: -0.971 local terms energy: -105.443751 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -24.544 flat angles C4'-P-C4' energy: -21.500 flat angles P-C4'-P energy: -17.127 tors. eta vs tors. theta energy: -18.478 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.189 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 515 Temperature: 1.200000 Total energy: -325.755475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.755475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.829240 (E_RNA) where: Base-Base interactions energy: -229.254 where: short stacking energy: -92.233 Base-Backbone interact. energy: -0.503 local terms energy: -96.072223 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -22.121 flat angles C4'-P-C4' energy: -20.979 flat angles P-C4'-P energy: -8.795 tors. eta vs tors. theta energy: -22.512 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 515 Temperature: 1.250000 Total energy: -323.383585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.383585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.403634 (E_RNA) where: Base-Base interactions energy: -233.511 where: short stacking energy: -82.773 Base-Backbone interact. energy: -1.112 local terms energy: -88.780787 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -22.207 flat angles P-C4'-P energy: -7.954 tors. eta vs tors. theta energy: -14.869 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 515 Temperature: 1.300000 Total energy: -310.922119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.922119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.276470 (E_RNA) where: Base-Base interactions energy: -218.348 where: short stacking energy: -85.113 Base-Backbone interact. energy: -0.545 local terms energy: -92.382962 where: bonds (distance) C4'-P energy: -23.015 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -17.245 flat angles P-C4'-P energy: -12.410 tors. eta vs tors. theta energy: -15.289 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 515 Temperature: 1.350000 Total energy: -252.551443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.551443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.845978 (E_RNA) where: Base-Base interactions energy: -180.130 where: short stacking energy: -71.165 Base-Backbone interact. energy: -1.186 local terms energy: -81.530029 where: bonds (distance) C4'-P energy: -19.684 bonds (distance) P-C4' energy: -19.816 flat angles C4'-P-C4' energy: -15.353 flat angles P-C4'-P energy: -16.607 tors. eta vs tors. theta energy: -10.070 Dist. restrs. and SS energy: 10.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 516 Temperature: 0.900000 Total energy: -409.109623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.109623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.594560 (E_RNA) where: Base-Base interactions energy: -283.974 where: short stacking energy: -116.041 Base-Backbone interact. energy: -0.993 local terms energy: -124.626999 where: bonds (distance) C4'-P energy: -20.482 bonds (distance) P-C4' energy: -30.617 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -15.302 tors. eta vs tors. theta energy: -27.940 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 516 Temperature: 0.950000 Total energy: -397.464173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.464173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.801133 (E_RNA) where: Base-Base interactions energy: -270.958 where: short stacking energy: -134.085 Base-Backbone interact. energy: -0.542 local terms energy: -126.300894 where: bonds (distance) C4'-P energy: -17.902 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -27.789 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -33.262 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 516 Temperature: 1.000000 Total energy: -367.663598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.663598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.718442 (E_RNA) where: Base-Base interactions energy: -236.360 where: short stacking energy: -98.467 Base-Backbone interact. energy: -0.330 local terms energy: -131.028169 where: bonds (distance) C4'-P energy: -28.451 bonds (distance) P-C4' energy: -28.638 flat angles C4'-P-C4' energy: -26.177 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -26.192 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 516 Temperature: 1.050000 Total energy: -366.443126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.443126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.449091 (E_RNA) where: Base-Base interactions energy: -259.586 where: short stacking energy: -102.031 Base-Backbone interact. energy: 0.853 local terms energy: -107.716420 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -24.172 flat angles C4'-P-C4' energy: -23.484 flat angles P-C4'-P energy: -16.518 tors. eta vs tors. theta energy: -17.957 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 516 Temperature: 1.100000 Total energy: -361.489808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.489808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.633472 (E_RNA) where: Base-Base interactions energy: -242.299 where: short stacking energy: -101.958 Base-Backbone interact. energy: -0.317 local terms energy: -119.017137 where: bonds (distance) C4'-P energy: -28.766 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -24.998 flat angles P-C4'-P energy: -14.826 tors. eta vs tors. theta energy: -23.340 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 516 Temperature: 1.150000 Total energy: -338.142297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.142297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.161524 (E_RNA) where: Base-Base interactions energy: -231.403 where: short stacking energy: -97.626 Base-Backbone interact. energy: -1.029 local terms energy: -107.101204 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -27.031 flat angles C4'-P-C4' energy: -21.067 flat angles P-C4'-P energy: -15.292 tors. eta vs tors. theta energy: -21.333 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.372 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 516 Temperature: 1.200000 Total energy: -308.441911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.441911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.829654 (E_RNA) where: Base-Base interactions energy: -213.634 where: short stacking energy: -80.988 Base-Backbone interact. energy: -1.363 local terms energy: -93.832700 where: bonds (distance) C4'-P energy: -18.519 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -23.943 flat angles P-C4'-P energy: -12.743 tors. eta vs tors. theta energy: -14.558 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 516 Temperature: 1.250000 Total energy: -320.597650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.597650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.803004 (E_RNA) where: Base-Base interactions energy: -220.608 where: short stacking energy: -92.789 Base-Backbone interact. energy: -0.436 local terms energy: -99.758832 where: bonds (distance) C4'-P energy: -17.987 bonds (distance) P-C4' energy: -29.183 flat angles C4'-P-C4' energy: -21.986 flat angles P-C4'-P energy: -13.205 tors. eta vs tors. theta energy: -17.397 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 516 Temperature: 1.300000 Total energy: -327.740619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.740619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.909204 (E_RNA) where: Base-Base interactions energy: -231.507 where: short stacking energy: -98.038 Base-Backbone interact. energy: -0.229 local terms energy: -96.172641 where: bonds (distance) C4'-P energy: -16.264 bonds (distance) P-C4' energy: -20.679 flat angles C4'-P-C4' energy: -22.766 flat angles P-C4'-P energy: -13.188 tors. eta vs tors. theta energy: -23.275 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 516 Temperature: 1.350000 Total energy: -254.018482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.018482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.767478 (E_RNA) where: Base-Base interactions energy: -186.446 where: short stacking energy: -75.610 Base-Backbone interact. energy: -1.197 local terms energy: -76.124610 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -17.835 flat angles C4'-P-C4' energy: -10.365 flat angles P-C4'-P energy: -15.665 tors. eta vs tors. theta energy: -9.615 Dist. restrs. and SS energy: 9.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 517 Temperature: 0.900000 Total energy: -406.267274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.267274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.422708 (E_RNA) where: Base-Base interactions energy: -275.555 where: short stacking energy: -119.443 Base-Backbone interact. energy: -0.642 local terms energy: -130.226354 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -26.478 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -27.593 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 517 Temperature: 0.950000 Total energy: -372.830912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.830912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.922124 (E_RNA) where: Base-Base interactions energy: -257.984 where: short stacking energy: -113.980 Base-Backbone interact. energy: -0.046 local terms energy: -114.891470 where: bonds (distance) C4'-P energy: -21.960 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -24.241 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: -25.669 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 517 Temperature: 1.000000 Total energy: -384.484748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.484748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.525185 (E_RNA) where: Base-Base interactions energy: -255.284 where: short stacking energy: -116.469 Base-Backbone interact. energy: -0.039 local terms energy: -129.202314 where: bonds (distance) C4'-P energy: -22.850 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -30.294 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 517 Temperature: 1.050000 Total energy: -347.867202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.867202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.149056 (E_RNA) where: Base-Base interactions energy: -232.781 where: short stacking energy: -83.735 Base-Backbone interact. energy: -0.515 local terms energy: -114.852913 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -28.292 flat angles P-C4'-P energy: -18.289 tors. eta vs tors. theta energy: -12.381 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 517 Temperature: 1.100000 Total energy: -365.877847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.877847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.906527 (E_RNA) where: Base-Base interactions energy: -255.076 where: short stacking energy: -99.036 Base-Backbone interact. energy: -1.561 local terms energy: -109.269666 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -20.365 flat angles P-C4'-P energy: -15.657 tors. eta vs tors. theta energy: -21.517 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 517 Temperature: 1.150000 Total energy: -336.684766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.684766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.730910 (E_RNA) where: Base-Base interactions energy: -227.734 where: short stacking energy: -85.858 Base-Backbone interact. energy: -2.499 local terms energy: -106.497478 where: bonds (distance) C4'-P energy: -15.282 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -23.855 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -18.168 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 517 Temperature: 1.200000 Total energy: -334.132151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.132151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.216533 (E_RNA) where: Base-Base interactions energy: -242.354 where: short stacking energy: -92.489 Base-Backbone interact. energy: 2.377 local terms energy: -95.116731 where: bonds (distance) C4'-P energy: -16.057 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -21.516 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: -22.382 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.877 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 517 Temperature: 1.250000 Total energy: -319.086718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.086718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.503568 (E_RNA) where: Base-Base interactions energy: -225.624 where: short stacking energy: -92.633 Base-Backbone interact. energy: 0.843 local terms energy: -94.722838 where: bonds (distance) C4'-P energy: -14.901 bonds (distance) P-C4' energy: -23.661 flat angles C4'-P-C4' energy: -15.966 flat angles P-C4'-P energy: -17.801 tors. eta vs tors. theta energy: -22.393 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 517 Temperature: 1.300000 Total energy: -316.663608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.663608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.868169 (E_RNA) where: Base-Base interactions energy: -224.864 where: short stacking energy: -90.387 Base-Backbone interact. energy: 0.271 local terms energy: -92.275056 where: bonds (distance) C4'-P energy: -14.029 bonds (distance) P-C4' energy: -18.962 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -12.479 tors. eta vs tors. theta energy: -17.523 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 517 Temperature: 1.350000 Total energy: -249.364219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.364219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.289000 (E_RNA) where: Base-Base interactions energy: -187.642 where: short stacking energy: -65.309 Base-Backbone interact. energy: -1.920 local terms energy: -68.727279 where: bonds (distance) C4'-P energy: -18.505 bonds (distance) P-C4' energy: -18.262 flat angles C4'-P-C4' energy: -18.216 flat angles P-C4'-P energy: -11.054 tors. eta vs tors. theta energy: -2.690 Dist. restrs. and SS energy: 8.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 518 Temperature: 0.900000 Total energy: -417.788455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.788455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.929862 (E_RNA) where: Base-Base interactions energy: -281.228 where: short stacking energy: -121.850 Base-Backbone interact. energy: -1.427 local terms energy: -135.274175 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -29.142 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -17.120 tors. eta vs tors. theta energy: -34.253 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 518 Temperature: 0.950000 Total energy: -385.791947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.791947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.905679 (E_RNA) where: Base-Base interactions energy: -262.814 where: short stacking energy: -124.024 Base-Backbone interact. energy: -0.124 local terms energy: -122.968063 where: bonds (distance) C4'-P energy: -19.219 bonds (distance) P-C4' energy: -23.602 flat angles C4'-P-C4' energy: -24.599 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -32.271 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 518 Temperature: 1.000000 Total energy: -384.490320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.490320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.697457 (E_RNA) where: Base-Base interactions energy: -255.903 where: short stacking energy: -121.771 Base-Backbone interact. energy: -0.329 local terms energy: -128.466034 where: bonds (distance) C4'-P energy: -19.844 bonds (distance) P-C4' energy: -31.341 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -18.660 tors. eta vs tors. theta energy: -29.403 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 518 Temperature: 1.050000 Total energy: -362.066888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.066888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.430109 (E_RNA) where: Base-Base interactions energy: -250.052 where: short stacking energy: -99.877 Base-Backbone interact. energy: -0.680 local terms energy: -111.698503 where: bonds (distance) C4'-P energy: -20.199 bonds (distance) P-C4' energy: -28.897 flat angles C4'-P-C4' energy: -26.072 flat angles P-C4'-P energy: -17.866 tors. eta vs tors. theta energy: -18.664 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 518 Temperature: 1.100000 Total energy: -338.673464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.673464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.795290 (E_RNA) where: Base-Base interactions energy: -228.491 where: short stacking energy: -95.975 Base-Backbone interact. energy: -0.354 local terms energy: -109.950856 where: bonds (distance) C4'-P energy: -19.136 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -20.306 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -24.367 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 518 Temperature: 1.150000 Total energy: -336.449736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.449736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.503662 (E_RNA) where: Base-Base interactions energy: -240.137 where: short stacking energy: -96.912 Base-Backbone interact. energy: -1.126 local terms energy: -95.240872 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -12.394 flat angles C4'-P-C4' energy: -22.461 flat angles P-C4'-P energy: -10.919 tors. eta vs tors. theta energy: -22.976 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 518 Temperature: 1.200000 Total energy: -333.794492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.794492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.066042 (E_RNA) where: Base-Base interactions energy: -228.639 where: short stacking energy: -94.676 Base-Backbone interact. energy: 0.998 local terms energy: -106.425368 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -23.748 flat angles P-C4'-P energy: -13.582 tors. eta vs tors. theta energy: -17.179 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 518 Temperature: 1.250000 Total energy: -324.770412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.770412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.881041 (E_RNA) where: Base-Base interactions energy: -230.185 where: short stacking energy: -94.808 Base-Backbone interact. energy: -0.625 local terms energy: -95.058096 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -15.203 flat angles C4'-P-C4' energy: -19.115 flat angles P-C4'-P energy: -15.023 tors. eta vs tors. theta energy: -20.202 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.986 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 518 Temperature: 1.300000 Total energy: -258.281257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.281257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.409877 (E_RNA) where: Base-Base interactions energy: -177.911 where: short stacking energy: -70.715 Base-Backbone interact. energy: 0.503 local terms energy: -89.002237 where: bonds (distance) C4'-P energy: -19.215 bonds (distance) P-C4' energy: -21.216 flat angles C4'-P-C4' energy: -24.085 flat angles P-C4'-P energy: -11.847 tors. eta vs tors. theta energy: -12.640 Dist. restrs. and SS energy: 8.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 518 Temperature: 1.350000 Total energy: -301.205015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.205015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.498912 (E_RNA) where: Base-Base interactions energy: -202.599 where: short stacking energy: -82.667 Base-Backbone interact. energy: 1.459 local terms energy: -100.358903 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -15.083 flat angles C4'-P-C4' energy: -21.651 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -20.717 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 519 Temperature: 0.900000 Total energy: -411.959187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.959187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.031696 (E_RNA) where: Base-Base interactions energy: -284.239 where: short stacking energy: -125.224 Base-Backbone interact. energy: 2.346 local terms energy: -130.139108 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -25.146 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -35.400 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 519 Temperature: 0.950000 Total energy: -378.358310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.358310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.387547 (E_RNA) where: Base-Base interactions energy: -257.255 where: short stacking energy: -117.121 Base-Backbone interact. energy: -0.315 local terms energy: -120.817544 where: bonds (distance) C4'-P energy: -19.149 bonds (distance) P-C4' energy: -30.436 flat angles C4'-P-C4' energy: -22.809 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -29.003 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 519 Temperature: 1.000000 Total energy: -386.410370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.410370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.457763 (E_RNA) where: Base-Base interactions energy: -260.498 where: short stacking energy: -122.585 Base-Backbone interact. energy: 0.038 local terms energy: -125.997690 where: bonds (distance) C4'-P energy: -22.709 bonds (distance) P-C4' energy: -31.173 flat angles C4'-P-C4' energy: -25.521 flat angles P-C4'-P energy: -18.339 tors. eta vs tors. theta energy: -28.255 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 519 Temperature: 1.050000 Total energy: -370.348479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.348479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.492805 (E_RNA) where: Base-Base interactions energy: -256.210 where: short stacking energy: -106.232 Base-Backbone interact. energy: 0.006 local terms energy: -114.288625 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -15.261 tors. eta vs tors. theta energy: -17.056 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 519 Temperature: 1.100000 Total energy: -328.210436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.210436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.317347 (E_RNA) where: Base-Base interactions energy: -220.565 where: short stacking energy: -88.720 Base-Backbone interact. energy: -1.604 local terms energy: -106.148361 where: bonds (distance) C4'-P energy: -21.852 bonds (distance) P-C4' energy: -20.114 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -17.218 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 519 Temperature: 1.150000 Total energy: -326.255129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.255129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.395700 (E_RNA) where: Base-Base interactions energy: -225.689 where: short stacking energy: -94.140 Base-Backbone interact. energy: 1.009 local terms energy: -101.715006 where: bonds (distance) C4'-P energy: -18.697 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -21.755 flat angles P-C4'-P energy: -18.069 tors. eta vs tors. theta energy: -18.017 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 519 Temperature: 1.200000 Total energy: -329.202137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.202137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.774809 (E_RNA) where: Base-Base interactions energy: -245.389 where: short stacking energy: -100.295 Base-Backbone interact. energy: -0.848 local terms energy: -83.538118 where: bonds (distance) C4'-P energy: -8.331 bonds (distance) P-C4' energy: -18.621 flat angles C4'-P-C4' energy: -23.575 flat angles P-C4'-P energy: -15.112 tors. eta vs tors. theta energy: -17.899 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 519 Temperature: 1.250000 Total energy: -321.677391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.677391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.076258 (E_RNA) where: Base-Base interactions energy: -234.522 where: short stacking energy: -102.071 Base-Backbone interact. energy: -0.706 local terms energy: -87.316490 where: bonds (distance) C4'-P energy: -15.670 bonds (distance) P-C4' energy: -20.357 flat angles C4'-P-C4' energy: -19.679 flat angles P-C4'-P energy: -10.720 tors. eta vs tors. theta energy: -20.891 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 519 Temperature: 1.300000 Total energy: -267.276325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.276325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.110076 (E_RNA) where: Base-Base interactions energy: -185.946 where: short stacking energy: -79.050 Base-Backbone interact. energy: -1.049 local terms energy: -89.114465 where: bonds (distance) C4'-P energy: -13.073 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -24.423 flat angles P-C4'-P energy: -14.454 tors. eta vs tors. theta energy: -11.208 Dist. restrs. and SS energy: 8.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 519 Temperature: 1.350000 Total energy: -312.170307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.170307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.317264 (E_RNA) where: Base-Base interactions energy: -205.763 where: short stacking energy: -80.652 Base-Backbone interact. energy: -1.312 local terms energy: -105.242600 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -28.874 flat angles P-C4'-P energy: -11.168 tors. eta vs tors. theta energy: -16.962 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 520 Temperature: 0.900000 Total energy: -397.018328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.018328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.051572 (E_RNA) where: Base-Base interactions energy: -261.289 where: short stacking energy: -121.232 Base-Backbone interact. energy: -0.034 local terms energy: -135.728756 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -32.128 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 520 Temperature: 0.950000 Total energy: -410.755654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.755654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.911308 (E_RNA) where: Base-Base interactions energy: -288.948 where: short stacking energy: -122.249 Base-Backbone interact. energy: -0.322 local terms energy: -121.641453 where: bonds (distance) C4'-P energy: -22.063 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -23.833 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -31.317 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 520 Temperature: 1.000000 Total energy: -371.413510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.413510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.702956 (E_RNA) where: Base-Base interactions energy: -258.276 where: short stacking energy: -103.037 Base-Backbone interact. energy: 0.378 local terms energy: -113.804870 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -26.591 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: -16.038 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 520 Temperature: 1.050000 Total energy: -373.190416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.190416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.272395 (E_RNA) where: Base-Base interactions energy: -259.685 where: short stacking energy: -111.952 Base-Backbone interact. energy: -1.296 local terms energy: -112.291769 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -19.255 flat angles C4'-P-C4' energy: -29.133 flat angles P-C4'-P energy: -12.919 tors. eta vs tors. theta energy: -25.598 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 520 Temperature: 1.100000 Total energy: -335.643424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.643424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.997663 (E_RNA) where: Base-Base interactions energy: -236.651 where: short stacking energy: -95.856 Base-Backbone interact. energy: -0.498 local terms energy: -98.848635 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -12.461 flat angles C4'-P-C4' energy: -25.598 flat angles P-C4'-P energy: -16.656 tors. eta vs tors. theta energy: -17.800 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 520 Temperature: 1.150000 Total energy: -338.496686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.496686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.591677 (E_RNA) where: Base-Base interactions energy: -240.030 where: short stacking energy: -99.042 Base-Backbone interact. energy: -0.837 local terms energy: -97.724525 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -18.940 flat angles C4'-P-C4' energy: -18.784 flat angles P-C4'-P energy: -18.798 tors. eta vs tors. theta energy: -20.354 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 520 Temperature: 1.200000 Total energy: -325.191105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.191105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.268924 (E_RNA) where: Base-Base interactions energy: -239.061 where: short stacking energy: -94.896 Base-Backbone interact. energy: -0.729 local terms energy: -85.478115 where: bonds (distance) C4'-P energy: -20.950 bonds (distance) P-C4' energy: -20.239 flat angles C4'-P-C4' energy: -16.839 flat angles P-C4'-P energy: -5.349 tors. eta vs tors. theta energy: -22.101 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 520 Temperature: 1.250000 Total energy: -311.196245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.196245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.760210 (E_RNA) where: Base-Base interactions energy: -208.341 where: short stacking energy: -84.907 Base-Backbone interact. energy: -0.896 local terms energy: -104.226822 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -18.209 flat angles P-C4'-P energy: -17.994 tors. eta vs tors. theta energy: -19.156 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.704 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 520 Temperature: 1.300000 Total energy: -260.104939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.104939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.217797 (E_RNA) where: Base-Base interactions energy: -179.608 where: short stacking energy: -69.940 Base-Backbone interact. energy: -0.269 local terms energy: -88.340784 where: bonds (distance) C4'-P energy: -18.247 bonds (distance) P-C4' energy: -22.660 flat angles C4'-P-C4' energy: -25.071 flat angles P-C4'-P energy: -8.691 tors. eta vs tors. theta energy: -13.672 Dist. restrs. and SS energy: 8.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 520 Temperature: 1.350000 Total energy: -316.823522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.823522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.443601 (E_RNA) where: Base-Base interactions energy: -212.780 where: short stacking energy: -91.744 Base-Backbone interact. energy: -0.400 local terms energy: -104.263918 where: bonds (distance) C4'-P energy: -23.140 bonds (distance) P-C4' energy: -22.151 flat angles C4'-P-C4' energy: -26.514 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -16.736 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 521 Temperature: 0.900000 Total energy: -400.394270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.394270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.430634 (E_RNA) where: Base-Base interactions energy: -273.224 where: short stacking energy: -126.612 Base-Backbone interact. energy: -0.122 local terms energy: -127.085257 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -26.714 flat angles C4'-P-C4' energy: -25.687 flat angles P-C4'-P energy: -16.957 tors. eta vs tors. theta energy: -34.757 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 521 Temperature: 0.950000 Total energy: -409.155442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.155442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.323930 (E_RNA) where: Base-Base interactions energy: -285.519 where: short stacking energy: -125.195 Base-Backbone interact. energy: -1.262 local terms energy: -122.542335 where: bonds (distance) C4'-P energy: -17.628 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -16.020 tors. eta vs tors. theta energy: -34.159 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 521 Temperature: 1.000000 Total energy: -399.964909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.964909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.032793 (E_RNA) where: Base-Base interactions energy: -269.004 where: short stacking energy: -107.850 Base-Backbone interact. energy: 1.071 local terms energy: -132.100122 where: bonds (distance) C4'-P energy: -24.225 bonds (distance) P-C4' energy: -31.672 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -25.808 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 521 Temperature: 1.050000 Total energy: -369.736115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.736115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.776826 (E_RNA) where: Base-Base interactions energy: -265.594 where: short stacking energy: -113.018 Base-Backbone interact. energy: -0.373 local terms energy: -103.810078 where: bonds (distance) C4'-P energy: -19.645 bonds (distance) P-C4' energy: -16.036 flat angles C4'-P-C4' energy: -28.102 flat angles P-C4'-P energy: -15.739 tors. eta vs tors. theta energy: -24.289 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 521 Temperature: 1.100000 Total energy: -347.497514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.497514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.871657 (E_RNA) where: Base-Base interactions energy: -234.386 where: short stacking energy: -90.832 Base-Backbone interact. energy: -0.211 local terms energy: -113.275273 where: bonds (distance) C4'-P energy: -24.125 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -27.761 flat angles P-C4'-P energy: -13.703 tors. eta vs tors. theta energy: -22.190 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 521 Temperature: 1.150000 Total energy: -329.442567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.442567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.687234 (E_RNA) where: Base-Base interactions energy: -229.579 where: short stacking energy: -91.448 Base-Backbone interact. energy: -0.822 local terms energy: -99.286573 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -24.348 flat angles C4'-P-C4' energy: -14.862 flat angles P-C4'-P energy: -18.123 tors. eta vs tors. theta energy: -20.418 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 521 Temperature: 1.200000 Total energy: -329.559674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.559674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.619971 (E_RNA) where: Base-Base interactions energy: -234.775 where: short stacking energy: -90.186 Base-Backbone interact. energy: -1.317 local terms energy: -93.527899 where: bonds (distance) C4'-P energy: -25.607 bonds (distance) P-C4' energy: -21.852 flat angles C4'-P-C4' energy: -18.927 flat angles P-C4'-P energy: -14.793 tors. eta vs tors. theta energy: -12.348 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 521 Temperature: 1.250000 Total energy: -278.001072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.001072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.759653 (E_RNA) where: Base-Base interactions energy: -201.397 where: short stacking energy: -69.801 Base-Backbone interact. energy: -0.034 local terms energy: -84.327814 where: bonds (distance) C4'-P energy: -14.646 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -20.702 flat angles P-C4'-P energy: -11.668 tors. eta vs tors. theta energy: -11.237 Dist. restrs. and SS energy: 7.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 521 Temperature: 1.300000 Total energy: -308.833686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.833686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.213152 (E_RNA) where: Base-Base interactions energy: -207.280 where: short stacking energy: -88.710 Base-Backbone interact. energy: 0.923 local terms energy: -103.582671 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -18.796 flat angles C4'-P-C4' energy: -23.446 flat angles P-C4'-P energy: -16.807 tors. eta vs tors. theta energy: -23.724 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.726 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 521 Temperature: 1.350000 Total energy: -301.768209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.768209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.280110 (E_RNA) where: Base-Base interactions energy: -204.217 where: short stacking energy: -83.184 Base-Backbone interact. energy: -0.357 local terms energy: -97.705926 where: bonds (distance) C4'-P energy: -18.957 bonds (distance) P-C4' energy: -23.013 flat angles C4'-P-C4' energy: -20.211 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -16.784 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 522 Temperature: 0.900000 Total energy: -424.913177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.913177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.349569 (E_RNA) where: Base-Base interactions energy: -294.346 where: short stacking energy: -128.160 Base-Backbone interact. energy: -0.043 local terms energy: -130.960027 where: bonds (distance) C4'-P energy: -25.359 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -30.755 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 522 Temperature: 0.950000 Total energy: -391.502168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.502168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.779207 (E_RNA) where: Base-Base interactions energy: -267.665 where: short stacking energy: -124.426 Base-Backbone interact. energy: -0.083 local terms energy: -124.030894 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -22.838 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -13.710 tors. eta vs tors. theta energy: -31.239 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 522 Temperature: 1.000000 Total energy: -366.706087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.706087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.996901 (E_RNA) where: Base-Base interactions energy: -246.337 where: short stacking energy: -105.355 Base-Backbone interact. energy: -0.265 local terms energy: -120.394913 where: bonds (distance) C4'-P energy: -27.387 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -23.352 flat angles P-C4'-P energy: -14.097 tors. eta vs tors. theta energy: -30.547 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 522 Temperature: 1.050000 Total energy: -387.343774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.343774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.389536 (E_RNA) where: Base-Base interactions energy: -260.742 where: short stacking energy: -104.062 Base-Backbone interact. energy: -1.425 local terms energy: -125.222012 where: bonds (distance) C4'-P energy: -18.858 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -25.799 tors. eta vs tors. theta energy: -25.812 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 522 Temperature: 1.100000 Total energy: -349.936068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.936068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.153990 (E_RNA) where: Base-Base interactions energy: -240.182 where: short stacking energy: -105.413 Base-Backbone interact. energy: 1.202 local terms energy: -111.174040 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -24.338 flat angles C4'-P-C4' energy: -25.819 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -19.706 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 522 Temperature: 1.150000 Total energy: -331.692228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.692228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.896608 (E_RNA) where: Base-Base interactions energy: -228.434 where: short stacking energy: -94.100 Base-Backbone interact. energy: -0.874 local terms energy: -102.588668 where: bonds (distance) C4'-P energy: -24.097 bonds (distance) P-C4' energy: -25.432 flat angles C4'-P-C4' energy: -19.253 flat angles P-C4'-P energy: -16.694 tors. eta vs tors. theta energy: -17.112 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 522 Temperature: 1.200000 Total energy: -335.068716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.068716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.863369 (E_RNA) where: Base-Base interactions energy: -236.489 where: short stacking energy: -88.819 Base-Backbone interact. energy: -1.510 local terms energy: -97.865009 where: bonds (distance) C4'-P energy: -15.784 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -23.851 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -18.266 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 522 Temperature: 1.250000 Total energy: -308.409172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.409172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.141295 (E_RNA) where: Base-Base interactions energy: -215.717 where: short stacking energy: -93.542 Base-Backbone interact. energy: -1.886 local terms energy: -103.360226 where: bonds (distance) C4'-P energy: -22.059 bonds (distance) P-C4' energy: -17.635 flat angles C4'-P-C4' energy: -24.754 flat angles P-C4'-P energy: -17.853 tors. eta vs tors. theta energy: -21.058 Dist. restrs. and SS energy: 11.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.822 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 522 Temperature: 1.300000 Total energy: -315.034906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.034906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.119166 (E_RNA) where: Base-Base interactions energy: -219.796 where: short stacking energy: -85.326 Base-Backbone interact. energy: -1.295 local terms energy: -95.378571 where: bonds (distance) C4'-P energy: -16.119 bonds (distance) P-C4' energy: -28.939 flat angles C4'-P-C4' energy: -22.001 flat angles P-C4'-P energy: -4.711 tors. eta vs tors. theta energy: -23.609 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.351 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 522 Temperature: 1.350000 Total energy: -302.487110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.487110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.614153 (E_RNA) where: Base-Base interactions energy: -210.418 where: short stacking energy: -87.452 Base-Backbone interact. energy: -0.076 local terms energy: -93.119748 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -9.865 flat angles P-C4'-P energy: -18.449 tors. eta vs tors. theta energy: -17.676 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 523 Temperature: 0.900000 Total energy: -394.386085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.386085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.459937 (E_RNA) where: Base-Base interactions energy: -266.429 where: short stacking energy: -119.010 Base-Backbone interact. energy: -0.191 local terms energy: -127.840311 where: bonds (distance) C4'-P energy: -24.667 bonds (distance) P-C4' energy: -27.243 flat angles C4'-P-C4' energy: -23.603 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -31.354 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 523 Temperature: 0.950000 Total energy: -380.695768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.695768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.965723 (E_RNA) where: Base-Base interactions energy: -256.380 where: short stacking energy: -123.928 Base-Backbone interact. energy: -0.062 local terms energy: -124.523174 where: bonds (distance) C4'-P energy: -26.071 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -24.235 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -28.838 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 523 Temperature: 1.000000 Total energy: -377.318984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.318984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.464725 (E_RNA) where: Base-Base interactions energy: -250.735 where: short stacking energy: -114.266 Base-Backbone interact. energy: -0.421 local terms energy: -126.308470 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -17.643 tors. eta vs tors. theta energy: -28.977 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 523 Temperature: 1.050000 Total energy: -365.803661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.803661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.295812 (E_RNA) where: Base-Base interactions energy: -252.528 where: short stacking energy: -106.826 Base-Backbone interact. energy: -0.897 local terms energy: -112.871053 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -27.147 flat angles C4'-P-C4' energy: -24.203 flat angles P-C4'-P energy: -15.481 tors. eta vs tors. theta energy: -22.457 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 523 Temperature: 1.100000 Total energy: -332.778195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.778195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.827479 (E_RNA) where: Base-Base interactions energy: -225.733 where: short stacking energy: -89.631 Base-Backbone interact. energy: -0.180 local terms energy: -106.913881 where: bonds (distance) C4'-P energy: -18.598 bonds (distance) P-C4' energy: -30.897 flat angles C4'-P-C4' energy: -25.728 flat angles P-C4'-P energy: -13.298 tors. eta vs tors. theta energy: -18.393 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 523 Temperature: 1.150000 Total energy: -339.715799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.715799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.767151 (E_RNA) where: Base-Base interactions energy: -238.971 where: short stacking energy: -100.591 Base-Backbone interact. energy: 0.211 local terms energy: -101.007996 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -16.933 flat angles C4'-P-C4' energy: -24.981 flat angles P-C4'-P energy: -11.182 tors. eta vs tors. theta energy: -25.200 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 523 Temperature: 1.200000 Total energy: -331.405758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.405758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.754365 (E_RNA) where: Base-Base interactions energy: -218.528 where: short stacking energy: -87.967 Base-Backbone interact. energy: 0.045 local terms energy: -113.271462 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -22.294 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -21.079 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 523 Temperature: 1.250000 Total energy: -331.878689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.878689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.068706 (E_RNA) where: Base-Base interactions energy: -247.491 where: short stacking energy: -92.355 Base-Backbone interact. energy: -1.082 local terms energy: -86.082815 where: bonds (distance) C4'-P energy: -19.785 bonds (distance) P-C4' energy: -16.202 flat angles C4'-P-C4' energy: -18.251 flat angles P-C4'-P energy: -12.418 tors. eta vs tors. theta energy: -19.428 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.587 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 523 Temperature: 1.300000 Total energy: -325.001009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.001009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.195412 (E_RNA) where: Base-Base interactions energy: -226.351 where: short stacking energy: -98.642 Base-Backbone interact. energy: 0.245 local terms energy: -110.089665 where: bonds (distance) C4'-P energy: -23.749 bonds (distance) P-C4' energy: -21.245 flat angles C4'-P-C4' energy: -24.605 flat angles P-C4'-P energy: -11.490 tors. eta vs tors. theta energy: -29.001 Dist. restrs. and SS energy: 11.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 523 Temperature: 1.350000 Total energy: -314.237385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.237385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.444954 (E_RNA) where: Base-Base interactions energy: -214.688 where: short stacking energy: -85.567 Base-Backbone interact. energy: -0.963 local terms energy: -98.793586 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -17.167 flat angles P-C4'-P energy: -13.908 tors. eta vs tors. theta energy: -17.919 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 524 Temperature: 0.900000 Total energy: -396.249316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.249316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.292472 (E_RNA) where: Base-Base interactions energy: -273.416 where: short stacking energy: -119.119 Base-Backbone interact. energy: -0.071 local terms energy: -122.804985 where: bonds (distance) C4'-P energy: -20.631 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -20.429 tors. eta vs tors. theta energy: -27.102 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 524 Temperature: 0.950000 Total energy: -387.044827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.044827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.074723 (E_RNA) where: Base-Base interactions energy: -269.437 where: short stacking energy: -116.266 Base-Backbone interact. energy: -1.566 local terms energy: -116.071101 where: bonds (distance) C4'-P energy: -20.253 bonds (distance) P-C4' energy: -20.208 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -16.325 tors. eta vs tors. theta energy: -28.500 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 524 Temperature: 1.000000 Total energy: -379.380436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.380436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.441264 (E_RNA) where: Base-Base interactions energy: -274.542 where: short stacking energy: -123.007 Base-Backbone interact. energy: -0.758 local terms energy: -104.141605 where: bonds (distance) C4'-P energy: -26.217 bonds (distance) P-C4' energy: -18.271 flat angles C4'-P-C4' energy: -19.619 flat angles P-C4'-P energy: -10.665 tors. eta vs tors. theta energy: -29.370 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 524 Temperature: 1.050000 Total energy: -361.448413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.448413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.475132 (E_RNA) where: Base-Base interactions energy: -249.659 where: short stacking energy: -109.023 Base-Backbone interact. energy: -0.480 local terms energy: -111.336585 where: bonds (distance) C4'-P energy: -20.411 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -26.872 flat angles P-C4'-P energy: -16.823 tors. eta vs tors. theta energy: -26.795 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 524 Temperature: 1.100000 Total energy: -358.248498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.248498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.300061 (E_RNA) where: Base-Base interactions energy: -239.697 where: short stacking energy: -92.231 Base-Backbone interact. energy: -1.400 local terms energy: -117.203397 where: bonds (distance) C4'-P energy: -20.589 bonds (distance) P-C4' energy: -28.516 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -19.105 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 524 Temperature: 1.150000 Total energy: -342.689995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.689995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.811441 (E_RNA) where: Base-Base interactions energy: -230.858 where: short stacking energy: -95.077 Base-Backbone interact. energy: 3.212 local terms energy: -115.165489 where: bonds (distance) C4'-P energy: -27.049 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -24.854 flat angles P-C4'-P energy: -16.350 tors. eta vs tors. theta energy: -22.817 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 524 Temperature: 1.200000 Total energy: -335.391730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.391730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.404921 (E_RNA) where: Base-Base interactions energy: -241.802 where: short stacking energy: -103.269 Base-Backbone interact. energy: 0.313 local terms energy: -97.095112 where: bonds (distance) C4'-P energy: -17.006 bonds (distance) P-C4' energy: -16.323 flat angles C4'-P-C4' energy: -26.309 flat angles P-C4'-P energy: -13.554 tors. eta vs tors. theta energy: -23.903 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.180 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 524 Temperature: 1.250000 Total energy: -322.379598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.379598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.783330 (E_RNA) where: Base-Base interactions energy: -229.497 where: short stacking energy: -105.717 Base-Backbone interact. energy: -0.891 local terms energy: -92.395201 where: bonds (distance) C4'-P energy: -20.012 bonds (distance) P-C4' energy: -17.682 flat angles C4'-P-C4' energy: -19.951 flat angles P-C4'-P energy: -12.108 tors. eta vs tors. theta energy: -22.642 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 524 Temperature: 1.300000 Total energy: -305.901160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.901160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.040588 (E_RNA) where: Base-Base interactions energy: -211.377 where: short stacking energy: -89.838 Base-Backbone interact. energy: -0.646 local terms energy: -106.017098 where: bonds (distance) C4'-P energy: -26.809 bonds (distance) P-C4' energy: -22.375 flat angles C4'-P-C4' energy: -24.690 flat angles P-C4'-P energy: -11.870 tors. eta vs tors. theta energy: -20.274 Dist. restrs. and SS energy: 12.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 524 Temperature: 1.350000 Total energy: -311.711922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.711922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.882820 (E_RNA) where: Base-Base interactions energy: -217.129 where: short stacking energy: -76.832 Base-Backbone interact. energy: -0.155 local terms energy: -94.598684 where: bonds (distance) C4'-P energy: -19.597 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -22.064 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -10.134 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 525 Temperature: 0.900000 Total energy: -400.833522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.833522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.061125 (E_RNA) where: Base-Base interactions energy: -267.176 where: short stacking energy: -127.934 Base-Backbone interact. energy: -0.625 local terms energy: -133.259955 where: bonds (distance) C4'-P energy: -22.754 bonds (distance) P-C4' energy: -30.864 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -17.128 tors. eta vs tors. theta energy: -30.063 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 525 Temperature: 0.950000 Total energy: -387.612790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.612790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.861047 (E_RNA) where: Base-Base interactions energy: -258.568 where: short stacking energy: -123.962 Base-Backbone interact. energy: -1.147 local terms energy: -128.145867 where: bonds (distance) C4'-P energy: -25.354 bonds (distance) P-C4' energy: -25.348 flat angles C4'-P-C4' energy: -25.657 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -32.793 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 525 Temperature: 1.000000 Total energy: -382.834713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.834713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.174516 (E_RNA) where: Base-Base interactions energy: -261.487 where: short stacking energy: -108.473 Base-Backbone interact. energy: -1.092 local terms energy: -120.595236 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -27.542 flat angles P-C4'-P energy: -16.487 tors. eta vs tors. theta energy: -25.796 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 525 Temperature: 1.050000 Total energy: -360.163423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.163423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.222849 (E_RNA) where: Base-Base interactions energy: -249.410 where: short stacking energy: -101.848 Base-Backbone interact. energy: -0.500 local terms energy: -110.312753 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -23.693 flat angles C4'-P-C4' energy: -22.942 flat angles P-C4'-P energy: -18.067 tors. eta vs tors. theta energy: -21.516 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 525 Temperature: 1.100000 Total energy: -347.725228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.725228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.863634 (E_RNA) where: Base-Base interactions energy: -231.597 where: short stacking energy: -100.944 Base-Backbone interact. energy: -0.172 local terms energy: -116.094476 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -21.732 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -23.074 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 525 Temperature: 1.150000 Total energy: -316.351400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.351400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.614370 (E_RNA) where: Base-Base interactions energy: -213.770 where: short stacking energy: -83.997 Base-Backbone interact. energy: -1.556 local terms energy: -102.010774 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -23.181 flat angles C4'-P-C4' energy: -21.694 flat angles P-C4'-P energy: -12.866 tors. eta vs tors. theta energy: -16.659 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.722 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 525 Temperature: 1.200000 Total energy: -326.116235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.116235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.481628 (E_RNA) where: Base-Base interactions energy: -239.232 where: short stacking energy: -93.417 Base-Backbone interact. energy: -1.645 local terms energy: -85.604116 where: bonds (distance) C4'-P energy: -22.117 bonds (distance) P-C4' energy: -15.598 flat angles C4'-P-C4' energy: -17.575 flat angles P-C4'-P energy: -11.605 tors. eta vs tors. theta energy: -18.710 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 525 Temperature: 1.250000 Total energy: -304.926415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.926415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.791616 (E_RNA) where: Base-Base interactions energy: -220.776 where: short stacking energy: -91.643 Base-Backbone interact. energy: -0.781 local terms energy: -94.234862 where: bonds (distance) C4'-P energy: -17.811 bonds (distance) P-C4' energy: -22.136 flat angles C4'-P-C4' energy: -20.104 flat angles P-C4'-P energy: -16.813 tors. eta vs tors. theta energy: -17.371 Dist. restrs. and SS energy: 10.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 525 Temperature: 1.300000 Total energy: -322.191658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.191658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.399016 (E_RNA) where: Base-Base interactions energy: -228.467 where: short stacking energy: -97.624 Base-Backbone interact. energy: 0.037 local terms energy: -93.968543 where: bonds (distance) C4'-P energy: -20.729 bonds (distance) P-C4' energy: -22.733 flat angles C4'-P-C4' energy: -19.734 flat angles P-C4'-P energy: -10.774 tors. eta vs tors. theta energy: -19.998 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 525 Temperature: 1.350000 Total energy: -311.934123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.934123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.273237 (E_RNA) where: Base-Base interactions energy: -215.323 where: short stacking energy: -84.685 Base-Backbone interact. energy: -0.761 local terms energy: -96.189028 where: bonds (distance) C4'-P energy: -19.678 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -25.297 flat angles P-C4'-P energy: -11.951 tors. eta vs tors. theta energy: -14.234 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 526 Temperature: 0.900000 Total energy: -405.111368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.111368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.308692 (E_RNA) where: Base-Base interactions energy: -271.587 where: short stacking energy: -126.047 Base-Backbone interact. energy: -0.056 local terms energy: -133.666307 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -29.516 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -28.081 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 526 Temperature: 0.950000 Total energy: -394.523928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.523928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.747312 (E_RNA) where: Base-Base interactions energy: -267.429 where: short stacking energy: -118.093 Base-Backbone interact. energy: -0.373 local terms energy: -126.945646 where: bonds (distance) C4'-P energy: -18.847 bonds (distance) P-C4' energy: -28.816 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -29.608 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 526 Temperature: 1.000000 Total energy: -398.838835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.838835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.842439 (E_RNA) where: Base-Base interactions energy: -283.262 where: short stacking energy: -121.166 Base-Backbone interact. energy: -1.640 local terms energy: -113.940331 where: bonds (distance) C4'-P energy: -25.368 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -24.010 flat angles P-C4'-P energy: -15.801 tors. eta vs tors. theta energy: -25.504 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 526 Temperature: 1.050000 Total energy: -362.175129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.175129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.397868 (E_RNA) where: Base-Base interactions energy: -245.614 where: short stacking energy: -104.748 Base-Backbone interact. energy: -1.147 local terms energy: -115.636009 where: bonds (distance) C4'-P energy: -20.899 bonds (distance) P-C4' energy: -24.810 flat angles C4'-P-C4' energy: -25.591 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -24.819 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 526 Temperature: 1.100000 Total energy: -349.139721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.139721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.303310 (E_RNA) where: Base-Base interactions energy: -234.881 where: short stacking energy: -105.734 Base-Backbone interact. energy: -0.182 local terms energy: -114.240416 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -27.788 flat angles C4'-P-C4' energy: -23.159 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: -21.790 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 526 Temperature: 1.150000 Total energy: -337.186299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.186299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.247815 (E_RNA) where: Base-Base interactions energy: -237.879 where: short stacking energy: -96.106 Base-Backbone interact. energy: 3.255 local terms energy: -102.623934 where: bonds (distance) C4'-P energy: -21.041 bonds (distance) P-C4' energy: -27.784 flat angles C4'-P-C4' energy: -14.608 flat angles P-C4'-P energy: -18.042 tors. eta vs tors. theta energy: -21.149 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 526 Temperature: 1.200000 Total energy: -317.176007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.176007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.715487 (E_RNA) where: Base-Base interactions energy: -215.450 where: short stacking energy: -100.500 Base-Backbone interact. energy: -0.405 local terms energy: -108.447542 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -19.802 flat angles P-C4'-P energy: -14.866 tors. eta vs tors. theta energy: -25.447 Dist. restrs. and SS energy: 6.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 526 Temperature: 1.250000 Total energy: -331.169077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.169077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.185208 (E_RNA) where: Base-Base interactions energy: -232.080 where: short stacking energy: -88.014 Base-Backbone interact. energy: -0.153 local terms energy: -98.952336 where: bonds (distance) C4'-P energy: -17.104 bonds (distance) P-C4' energy: -24.004 flat angles C4'-P-C4' energy: -26.252 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -13.906 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 526 Temperature: 1.300000 Total energy: -314.792268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.792268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.881436 (E_RNA) where: Base-Base interactions energy: -223.784 where: short stacking energy: -93.789 Base-Backbone interact. energy: -0.130 local terms energy: -90.967201 where: bonds (distance) C4'-P energy: -16.889 bonds (distance) P-C4' energy: -17.581 flat angles C4'-P-C4' energy: -22.551 flat angles P-C4'-P energy: -13.836 tors. eta vs tors. theta energy: -20.110 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 526 Temperature: 1.350000 Total energy: -290.895297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.895297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.342247 (E_RNA) where: Base-Base interactions energy: -208.017 where: short stacking energy: -77.858 Base-Backbone interact. energy: -1.188 local terms energy: -82.137624 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -24.034 flat angles C4'-P-C4' energy: -21.365 flat angles P-C4'-P energy: -5.338 tors. eta vs tors. theta energy: -8.921 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 527 Temperature: 0.900000 Total energy: -397.078722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.078722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.078722 (E_RNA) where: Base-Base interactions energy: -272.404 where: short stacking energy: -125.997 Base-Backbone interact. energy: 0.225 local terms energy: -124.899597 where: bonds (distance) C4'-P energy: -27.441 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -23.804 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -26.732 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 527 Temperature: 0.950000 Total energy: -388.303355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.303355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.561250 (E_RNA) where: Base-Base interactions energy: -269.425 where: short stacking energy: -116.958 Base-Backbone interact. energy: -2.002 local terms energy: -117.134413 where: bonds (distance) C4'-P energy: -24.664 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -21.100 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -28.024 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 527 Temperature: 1.000000 Total energy: -369.444854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.444854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.632923 (E_RNA) where: Base-Base interactions energy: -250.825 where: short stacking energy: -110.749 Base-Backbone interact. energy: 0.834 local terms energy: -119.641869 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -23.342 flat angles C4'-P-C4' energy: -26.966 flat angles P-C4'-P energy: -13.316 tors. eta vs tors. theta energy: -31.091 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 527 Temperature: 1.050000 Total energy: -358.259897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.259897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.298191 (E_RNA) where: Base-Base interactions energy: -242.289 where: short stacking energy: -103.969 Base-Backbone interact. energy: 0.818 local terms energy: -116.826908 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -22.848 flat angles P-C4'-P energy: -17.236 tors. eta vs tors. theta energy: -23.678 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 527 Temperature: 1.100000 Total energy: -344.111563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.111563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.236811 (E_RNA) where: Base-Base interactions energy: -246.556 where: short stacking energy: -101.363 Base-Backbone interact. energy: -0.138 local terms energy: -97.542754 where: bonds (distance) C4'-P energy: -20.243 bonds (distance) P-C4' energy: -21.122 flat angles C4'-P-C4' energy: -23.521 flat angles P-C4'-P energy: -9.835 tors. eta vs tors. theta energy: -22.821 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 527 Temperature: 1.150000 Total energy: -350.787461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.787461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.921859 (E_RNA) where: Base-Base interactions energy: -242.096 where: short stacking energy: -102.784 Base-Backbone interact. energy: -0.513 local terms energy: -108.313022 where: bonds (distance) C4'-P energy: -19.411 bonds (distance) P-C4' energy: -21.746 flat angles C4'-P-C4' energy: -27.714 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -19.781 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 527 Temperature: 1.200000 Total energy: -306.838359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.838359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.264417 (E_RNA) where: Base-Base interactions energy: -202.382 where: short stacking energy: -94.612 Base-Backbone interact. energy: -0.120 local terms energy: -111.761673 where: bonds (distance) C4'-P energy: -20.222 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -24.456 flat angles P-C4'-P energy: -17.683 tors. eta vs tors. theta energy: -23.407 Dist. restrs. and SS energy: 7.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 527 Temperature: 1.250000 Total energy: -326.126357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.126357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.328869 (E_RNA) where: Base-Base interactions energy: -221.424 where: short stacking energy: -86.566 Base-Backbone interact. energy: -0.784 local terms energy: -104.120471 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -27.346 flat angles C4'-P-C4' energy: -23.281 flat angles P-C4'-P energy: -15.857 tors. eta vs tors. theta energy: -14.855 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 527 Temperature: 1.300000 Total energy: -322.750702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.750702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.901777 (E_RNA) where: Base-Base interactions energy: -221.481 where: short stacking energy: -77.695 Base-Backbone interact. energy: -0.537 local terms energy: -100.883998 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -24.213 flat angles C4'-P-C4' energy: -24.179 flat angles P-C4'-P energy: -12.458 tors. eta vs tors. theta energy: -16.250 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 527 Temperature: 1.350000 Total energy: -293.439046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.439046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.201344 (E_RNA) where: Base-Base interactions energy: -204.878 where: short stacking energy: -81.485 Base-Backbone interact. energy: -0.623 local terms energy: -88.700401 where: bonds (distance) C4'-P energy: -16.229 bonds (distance) P-C4' energy: -19.704 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -13.056 tors. eta vs tors. theta energy: -11.650 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 528 Temperature: 0.900000 Total energy: -400.799371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.799371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.851322 (E_RNA) where: Base-Base interactions energy: -274.557 where: short stacking energy: -125.394 Base-Backbone interact. energy: -0.732 local terms energy: -125.561986 where: bonds (distance) C4'-P energy: -26.373 bonds (distance) P-C4' energy: -22.692 flat angles C4'-P-C4' energy: -29.420 flat angles P-C4'-P energy: -18.330 tors. eta vs tors. theta energy: -28.747 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 528 Temperature: 0.950000 Total energy: -399.018364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.018364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.133318 (E_RNA) where: Base-Base interactions energy: -275.663 where: short stacking energy: -112.219 Base-Backbone interact. energy: -1.425 local terms energy: -122.044684 where: bonds (distance) C4'-P energy: -25.657 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -27.751 flat angles P-C4'-P energy: -18.915 tors. eta vs tors. theta energy: -23.775 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 528 Temperature: 1.000000 Total energy: -365.074352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.074352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.291397 (E_RNA) where: Base-Base interactions energy: -250.366 where: short stacking energy: -100.080 Base-Backbone interact. energy: -1.991 local terms energy: -112.934806 where: bonds (distance) C4'-P energy: -21.454 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -26.294 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -22.155 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 528 Temperature: 1.050000 Total energy: -365.472182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.472182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.745243 (E_RNA) where: Base-Base interactions energy: -244.166 where: short stacking energy: -107.979 Base-Backbone interact. energy: -0.699 local terms energy: -120.880500 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -22.786 flat angles C4'-P-C4' energy: -23.343 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -25.086 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 528 Temperature: 1.100000 Total energy: -332.866955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.866955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.437737 (E_RNA) where: Base-Base interactions energy: -230.291 where: short stacking energy: -94.983 Base-Backbone interact. energy: -1.415 local terms energy: -101.731565 where: bonds (distance) C4'-P energy: -26.419 bonds (distance) P-C4' energy: -17.332 flat angles C4'-P-C4' energy: -21.247 flat angles P-C4'-P energy: -14.788 tors. eta vs tors. theta energy: -21.945 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 528 Temperature: 1.150000 Total energy: -347.452073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.452073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.549378 (E_RNA) where: Base-Base interactions energy: -237.774 where: short stacking energy: -103.675 Base-Backbone interact. energy: -0.291 local terms energy: -109.484522 where: bonds (distance) C4'-P energy: -20.207 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -24.984 flat angles P-C4'-P energy: -11.871 tors. eta vs tors. theta energy: -24.629 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 528 Temperature: 1.200000 Total energy: -336.218510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.218510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.407229 (E_RNA) where: Base-Base interactions energy: -224.722 where: short stacking energy: -87.963 Base-Backbone interact. energy: 3.688 local terms energy: -115.373037 where: bonds (distance) C4'-P energy: -21.454 bonds (distance) P-C4' energy: -23.227 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -22.216 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 528 Temperature: 1.250000 Total energy: -300.879933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.879933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.619633 (E_RNA) where: Base-Base interactions energy: -210.814 where: short stacking energy: -94.246 Base-Backbone interact. energy: -0.282 local terms energy: -97.520315 where: bonds (distance) C4'-P energy: -20.354 bonds (distance) P-C4' energy: -21.332 flat angles C4'-P-C4' energy: -20.228 flat angles P-C4'-P energy: -11.456 tors. eta vs tors. theta energy: -24.150 Dist. restrs. and SS energy: 5.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.997 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 528 Temperature: 1.300000 Total energy: -307.758141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.758141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.073930 (E_RNA) where: Base-Base interactions energy: -206.159 where: short stacking energy: -74.465 Base-Backbone interact. energy: -2.247 local terms energy: -99.668812 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -18.190 flat angles P-C4'-P energy: -16.460 tors. eta vs tors. theta energy: -11.168 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 528 Temperature: 1.350000 Total energy: -317.545119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.545119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.626305 (E_RNA) where: Base-Base interactions energy: -220.986 where: short stacking energy: -89.439 Base-Backbone interact. energy: -0.421 local terms energy: -96.219453 where: bonds (distance) C4'-P energy: -21.534 bonds (distance) P-C4' energy: -18.775 flat angles C4'-P-C4' energy: -22.272 flat angles P-C4'-P energy: -17.472 tors. eta vs tors. theta energy: -16.166 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 529 Temperature: 0.900000 Total energy: -395.656575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.656575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.756230 (E_RNA) where: Base-Base interactions energy: -262.548 where: short stacking energy: -119.634 Base-Backbone interact. energy: 0.068 local terms energy: -133.276531 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -24.587 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -31.592 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 529 Temperature: 0.950000 Total energy: -368.899151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.899151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.303942 (E_RNA) where: Base-Base interactions energy: -256.520 where: short stacking energy: -109.521 Base-Backbone interact. energy: -1.430 local terms energy: -111.353445 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -21.300 flat angles P-C4'-P energy: -15.192 tors. eta vs tors. theta energy: -23.813 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 529 Temperature: 1.000000 Total energy: -385.475717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.475717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.766395 (E_RNA) where: Base-Base interactions energy: -260.577 where: short stacking energy: -105.889 Base-Backbone interact. energy: -0.669 local terms energy: -124.520582 where: bonds (distance) C4'-P energy: -21.997 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -25.396 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 529 Temperature: 1.050000 Total energy: -364.380044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.380044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.427863 (E_RNA) where: Base-Base interactions energy: -250.028 where: short stacking energy: -107.231 Base-Backbone interact. energy: 1.403 local terms energy: -115.802778 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -25.396 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -22.690 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 529 Temperature: 1.100000 Total energy: -348.664233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.664233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.942295 (E_RNA) where: Base-Base interactions energy: -236.927 where: short stacking energy: -101.618 Base-Backbone interact. energy: -0.677 local terms energy: -111.630211 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -19.373 flat angles C4'-P-C4' energy: -27.129 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -22.634 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 529 Temperature: 1.150000 Total energy: -322.634346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.634346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.172375 (E_RNA) where: Base-Base interactions energy: -218.698 where: short stacking energy: -84.563 Base-Backbone interact. energy: 0.034 local terms energy: -104.508151 where: bonds (distance) C4'-P energy: -22.104 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -25.683 flat angles P-C4'-P energy: -16.664 tors. eta vs tors. theta energy: -10.649 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 529 Temperature: 1.200000 Total energy: -319.777313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.777313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.818574 (E_RNA) where: Base-Base interactions energy: -223.591 where: short stacking energy: -85.350 Base-Backbone interact. energy: 0.008 local terms energy: -96.235743 where: bonds (distance) C4'-P energy: -16.188 bonds (distance) P-C4' energy: -28.782 flat angles C4'-P-C4' energy: -23.295 flat angles P-C4'-P energy: -12.466 tors. eta vs tors. theta energy: -15.504 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 529 Temperature: 1.250000 Total energy: -301.066990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.066990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.467164 (E_RNA) where: Base-Base interactions energy: -215.227 where: short stacking energy: -86.039 Base-Backbone interact. energy: -0.577 local terms energy: -85.663017 where: bonds (distance) C4'-P energy: -16.516 bonds (distance) P-C4' energy: -21.882 flat angles C4'-P-C4' energy: -26.490 flat angles P-C4'-P energy: -9.822 tors. eta vs tors. theta energy: -10.952 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 529 Temperature: 1.300000 Total energy: -293.477183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.477183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.805380 (E_RNA) where: Base-Base interactions energy: -210.906 where: short stacking energy: -93.701 Base-Backbone interact. energy: -0.609 local terms energy: -88.289832 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -11.233 flat angles C4'-P-C4' energy: -18.707 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -19.455 Dist. restrs. and SS energy: 6.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 529 Temperature: 1.350000 Total energy: -313.590458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.590458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.854979 (E_RNA) where: Base-Base interactions energy: -219.537 where: short stacking energy: -96.973 Base-Backbone interact. energy: 3.011 local terms energy: -97.329100 where: bonds (distance) C4'-P energy: -21.187 bonds (distance) P-C4' energy: -20.778 flat angles C4'-P-C4' energy: -22.829 flat angles P-C4'-P energy: -12.849 tors. eta vs tors. theta energy: -19.685 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 530 Temperature: 0.900000 Total energy: -384.341319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.341319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.389086 (E_RNA) where: Base-Base interactions energy: -258.356 where: short stacking energy: -120.061 Base-Backbone interact. energy: -0.442 local terms energy: -125.591634 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -25.218 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -17.203 tors. eta vs tors. theta energy: -30.959 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 530 Temperature: 0.950000 Total energy: -366.980184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.980184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.038001 (E_RNA) where: Base-Base interactions energy: -256.598 where: short stacking energy: -102.182 Base-Backbone interact. energy: -1.224 local terms energy: -109.216029 where: bonds (distance) C4'-P energy: -26.261 bonds (distance) P-C4' energy: -24.261 flat angles C4'-P-C4' energy: -22.289 flat angles P-C4'-P energy: -15.209 tors. eta vs tors. theta energy: -21.196 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 530 Temperature: 1.000000 Total energy: -396.908590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.908590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.973954 (E_RNA) where: Base-Base interactions energy: -281.480 where: short stacking energy: -122.566 Base-Backbone interact. energy: -0.033 local terms energy: -115.460742 where: bonds (distance) C4'-P energy: -22.879 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -22.992 flat angles P-C4'-P energy: -13.558 tors. eta vs tors. theta energy: -28.002 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 530 Temperature: 1.050000 Total energy: -376.428480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.428480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.625537 (E_RNA) where: Base-Base interactions energy: -252.151 where: short stacking energy: -108.693 Base-Backbone interact. energy: -1.162 local terms energy: -123.312130 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -26.181 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -26.563 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 530 Temperature: 1.100000 Total energy: -330.778878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.778878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.065558 (E_RNA) where: Base-Base interactions energy: -225.611 where: short stacking energy: -94.022 Base-Backbone interact. energy: -0.470 local terms energy: -104.984583 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -25.899 flat angles P-C4'-P energy: -16.555 tors. eta vs tors. theta energy: -16.329 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 530 Temperature: 1.150000 Total energy: -342.362031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.362031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.895264 (E_RNA) where: Base-Base interactions energy: -225.995 where: short stacking energy: -94.031 Base-Backbone interact. energy: -0.584 local terms energy: -116.316477 where: bonds (distance) C4'-P energy: -23.082 bonds (distance) P-C4' energy: -26.390 flat angles C4'-P-C4' energy: -26.205 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -20.604 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 530 Temperature: 1.200000 Total energy: -326.416517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.416517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.659732 (E_RNA) where: Base-Base interactions energy: -235.814 where: short stacking energy: -96.002 Base-Backbone interact. energy: -0.306 local terms energy: -90.539796 where: bonds (distance) C4'-P energy: -19.437 bonds (distance) P-C4' energy: -21.557 flat angles C4'-P-C4' energy: -12.818 flat angles P-C4'-P energy: -12.897 tors. eta vs tors. theta energy: -23.831 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 530 Temperature: 1.250000 Total energy: -298.434620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.434620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.861689 (E_RNA) where: Base-Base interactions energy: -197.218 where: short stacking energy: -80.180 Base-Backbone interact. energy: -0.445 local terms energy: -101.199197 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -23.949 flat angles C4'-P-C4' energy: -21.460 flat angles P-C4'-P energy: -18.124 tors. eta vs tors. theta energy: -12.971 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 530 Temperature: 1.300000 Total energy: -329.686672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.686672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.121845 (E_RNA) where: Base-Base interactions energy: -225.343 where: short stacking energy: -94.567 Base-Backbone interact. energy: -0.853 local terms energy: -103.925212 where: bonds (distance) C4'-P energy: -18.660 bonds (distance) P-C4' energy: -26.094 flat angles C4'-P-C4' energy: -20.642 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -18.754 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 530 Temperature: 1.350000 Total energy: -302.331772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.331772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.857321 (E_RNA) where: Base-Base interactions energy: -220.058 where: short stacking energy: -92.165 Base-Backbone interact. energy: 0.677 local terms energy: -89.476549 where: bonds (distance) C4'-P energy: -18.977 bonds (distance) P-C4' energy: -15.781 flat angles C4'-P-C4' energy: -24.370 flat angles P-C4'-P energy: -12.602 tors. eta vs tors. theta energy: -17.747 Dist. restrs. and SS energy: 6.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 531 Temperature: 0.900000 Total energy: -389.800990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.800990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.800990 (E_RNA) where: Base-Base interactions energy: -266.117 where: short stacking energy: -116.199 Base-Backbone interact. energy: -0.473 local terms energy: -123.210994 where: bonds (distance) C4'-P energy: -25.927 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -15.608 tors. eta vs tors. theta energy: -29.574 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 531 Temperature: 0.950000 Total energy: -409.229162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.229162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.565583 (E_RNA) where: Base-Base interactions energy: -281.015 where: short stacking energy: -123.021 Base-Backbone interact. energy: -0.671 local terms energy: -127.879718 where: bonds (distance) C4'-P energy: -22.573 bonds (distance) P-C4' energy: -24.696 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -29.352 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 531 Temperature: 1.000000 Total energy: -372.582003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.582003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.685735 (E_RNA) where: Base-Base interactions energy: -258.887 where: short stacking energy: -102.530 Base-Backbone interact. energy: -1.527 local terms energy: -112.272124 where: bonds (distance) C4'-P energy: -22.295 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -24.976 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -21.449 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 531 Temperature: 1.050000 Total energy: -341.663648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.663648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.715058 (E_RNA) where: Base-Base interactions energy: -243.980 where: short stacking energy: -95.451 Base-Backbone interact. energy: -0.207 local terms energy: -97.527495 where: bonds (distance) C4'-P energy: -14.800 bonds (distance) P-C4' energy: -24.122 flat angles C4'-P-C4' energy: -24.440 flat angles P-C4'-P energy: -12.323 tors. eta vs tors. theta energy: -21.843 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 531 Temperature: 1.100000 Total energy: -373.396326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.396326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.451880 (E_RNA) where: Base-Base interactions energy: -262.416 where: short stacking energy: -113.985 Base-Backbone interact. energy: 1.314 local terms energy: -112.350274 where: bonds (distance) C4'-P energy: -19.645 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -25.305 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -25.187 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 531 Temperature: 1.150000 Total energy: -314.298559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.298559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.367363 (E_RNA) where: Base-Base interactions energy: -223.948 where: short stacking energy: -81.366 Base-Backbone interact. energy: -0.760 local terms energy: -89.659874 where: bonds (distance) C4'-P energy: -19.782 bonds (distance) P-C4' energy: -21.692 flat angles C4'-P-C4' energy: -17.935 flat angles P-C4'-P energy: -14.726 tors. eta vs tors. theta energy: -15.524 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 531 Temperature: 1.200000 Total energy: -322.359898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.359898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.625579 (E_RNA) where: Base-Base interactions energy: -226.714 where: short stacking energy: -95.677 Base-Backbone interact. energy: 2.020 local terms energy: -98.047081 where: bonds (distance) C4'-P energy: -17.903 bonds (distance) P-C4' energy: -28.563 flat angles C4'-P-C4' energy: -19.285 flat angles P-C4'-P energy: -15.197 tors. eta vs tors. theta energy: -17.100 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 531 Temperature: 1.250000 Total energy: -312.426924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.426924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.527847 (E_RNA) where: Base-Base interactions energy: -214.796 where: short stacking energy: -85.841 Base-Backbone interact. energy: -1.093 local terms energy: -96.638562 where: bonds (distance) C4'-P energy: -20.937 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -21.957 flat angles P-C4'-P energy: -6.612 tors. eta vs tors. theta energy: -19.573 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 531 Temperature: 1.300000 Total energy: -285.178588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.178588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.516315 (E_RNA) where: Base-Base interactions energy: -198.109 where: short stacking energy: -74.928 Base-Backbone interact. energy: 0.671 local terms energy: -88.078891 where: bonds (distance) C4'-P energy: -24.937 bonds (distance) P-C4' energy: -17.815 flat angles C4'-P-C4' energy: -21.999 flat angles P-C4'-P energy: -5.852 tors. eta vs tors. theta energy: -17.475 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 531 Temperature: 1.350000 Total energy: -288.219668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.219668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.431628 (E_RNA) where: Base-Base interactions energy: -204.432 where: short stacking energy: -83.587 Base-Backbone interact. energy: 0.393 local terms energy: -97.773698 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -19.678 flat angles C4'-P-C4' energy: -18.333 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -17.512 Dist. restrs. and SS energy: 11.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.381 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 532 Temperature: 0.900000 Total energy: -411.909469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.909469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.925487 (E_RNA) where: Base-Base interactions energy: -288.873 where: short stacking energy: -125.426 Base-Backbone interact. energy: 0.027 local terms energy: -123.078978 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -26.671 flat angles C4'-P-C4' energy: -25.412 flat angles P-C4'-P energy: -17.574 tors. eta vs tors. theta energy: -31.169 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 532 Temperature: 0.950000 Total energy: -386.051985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.051985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.169491 (E_RNA) where: Base-Base interactions energy: -260.853 where: short stacking energy: -113.778 Base-Backbone interact. energy: 0.638 local terms energy: -125.954575 where: bonds (distance) C4'-P energy: -26.523 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -24.708 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: -27.932 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 532 Temperature: 1.000000 Total energy: -358.004678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.004678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.119335 (E_RNA) where: Base-Base interactions energy: -254.050 where: short stacking energy: -103.674 Base-Backbone interact. energy: -0.401 local terms energy: -103.668670 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -19.449 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -18.073 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 532 Temperature: 1.050000 Total energy: -355.564250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.564250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.776369 (E_RNA) where: Base-Base interactions energy: -247.974 where: short stacking energy: -105.806 Base-Backbone interact. energy: -1.379 local terms energy: -106.423483 where: bonds (distance) C4'-P energy: -20.689 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -27.522 flat angles P-C4'-P energy: -13.524 tors. eta vs tors. theta energy: -20.478 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 532 Temperature: 1.100000 Total energy: -331.272894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.272894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.318646 (E_RNA) where: Base-Base interactions energy: -224.624 where: short stacking energy: -85.230 Base-Backbone interact. energy: -0.326 local terms energy: -106.368581 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -25.090 flat angles P-C4'-P energy: -12.525 tors. eta vs tors. theta energy: -16.195 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 532 Temperature: 1.150000 Total energy: -366.550162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.550162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.642489 (E_RNA) where: Base-Base interactions energy: -254.023 where: short stacking energy: -108.150 Base-Backbone interact. energy: -0.641 local terms energy: -111.979302 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -23.110 flat angles P-C4'-P energy: -14.335 tors. eta vs tors. theta energy: -25.709 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 532 Temperature: 1.200000 Total energy: -329.328074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.328074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.417537 (E_RNA) where: Base-Base interactions energy: -228.930 where: short stacking energy: -95.311 Base-Backbone interact. energy: -0.675 local terms energy: -100.828763 where: bonds (distance) C4'-P energy: -18.825 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -20.644 flat angles P-C4'-P energy: -15.912 tors. eta vs tors. theta energy: -21.090 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.016 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 532 Temperature: 1.250000 Total energy: -318.856117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.856117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.974674 (E_RNA) where: Base-Base interactions energy: -232.943 where: short stacking energy: -85.159 Base-Backbone interact. energy: 0.316 local terms energy: -86.347389 where: bonds (distance) C4'-P energy: -19.853 bonds (distance) P-C4' energy: -22.187 flat angles C4'-P-C4' energy: -13.077 flat angles P-C4'-P energy: -15.873 tors. eta vs tors. theta energy: -15.357 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 532 Temperature: 1.300000 Total energy: -296.244540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.244540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.579612 (E_RNA) where: Base-Base interactions energy: -194.029 where: short stacking energy: -77.235 Base-Backbone interact. energy: -0.252 local terms energy: -102.298480 where: bonds (distance) C4'-P energy: -16.979 bonds (distance) P-C4' energy: -29.023 flat angles C4'-P-C4' energy: -25.467 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -12.136 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 532 Temperature: 1.350000 Total energy: -276.898485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.898485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.923169 (E_RNA) where: Base-Base interactions energy: -193.339 where: short stacking energy: -79.485 Base-Backbone interact. energy: -0.473 local terms energy: -92.110837 where: bonds (distance) C4'-P energy: -19.297 bonds (distance) P-C4' energy: -20.123 flat angles C4'-P-C4' energy: -26.155 flat angles P-C4'-P energy: -13.766 tors. eta vs tors. theta energy: -12.770 Dist. restrs. and SS energy: 9.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 533 Temperature: 0.900000 Total energy: -413.959562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.959562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.048867 (E_RNA) where: Base-Base interactions energy: -291.396 where: short stacking energy: -130.104 Base-Backbone interact. energy: -1.580 local terms energy: -121.072684 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -26.023 flat angles P-C4'-P energy: -12.744 tors. eta vs tors. theta energy: -32.788 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 533 Temperature: 0.950000 Total energy: -367.085081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.085081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.268168 (E_RNA) where: Base-Base interactions energy: -260.454 where: short stacking energy: -111.884 Base-Backbone interact. energy: -0.074 local terms energy: -106.740447 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -27.618 flat angles C4'-P-C4' energy: -26.712 flat angles P-C4'-P energy: -14.972 tors. eta vs tors. theta energy: -17.633 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 533 Temperature: 1.000000 Total energy: -353.647319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.647319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.692604 (E_RNA) where: Base-Base interactions energy: -242.727 where: short stacking energy: -100.231 Base-Backbone interact. energy: 2.141 local terms energy: -113.106482 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -20.488 flat angles C4'-P-C4' energy: -28.280 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -18.025 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 533 Temperature: 1.050000 Total energy: -362.060465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.060465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.060465 (E_RNA) where: Base-Base interactions energy: -258.749 where: short stacking energy: -100.501 Base-Backbone interact. energy: -2.730 local terms energy: -100.581077 where: bonds (distance) C4'-P energy: -13.016 bonds (distance) P-C4' energy: -29.253 flat angles C4'-P-C4' energy: -22.539 flat angles P-C4'-P energy: -14.296 tors. eta vs tors. theta energy: -21.477 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 533 Temperature: 1.100000 Total energy: -331.110572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.110572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.291022 (E_RNA) where: Base-Base interactions energy: -223.915 where: short stacking energy: -92.530 Base-Backbone interact. energy: 0.656 local terms energy: -108.031978 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -23.507 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -16.837 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 533 Temperature: 1.150000 Total energy: -355.672252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.672252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.746152 (E_RNA) where: Base-Base interactions energy: -246.676 where: short stacking energy: -98.722 Base-Backbone interact. energy: 1.439 local terms energy: -110.508649 where: bonds (distance) C4'-P energy: -20.878 bonds (distance) P-C4' energy: -28.679 flat angles C4'-P-C4' energy: -22.269 flat angles P-C4'-P energy: -13.882 tors. eta vs tors. theta energy: -24.800 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 533 Temperature: 1.200000 Total energy: -314.723606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.723606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.934671 (E_RNA) where: Base-Base interactions energy: -209.767 where: short stacking energy: -77.718 Base-Backbone interact. energy: 3.856 local terms energy: -109.919882 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -27.973 flat angles C4'-P-C4' energy: -22.406 flat angles P-C4'-P energy: -16.359 tors. eta vs tors. theta energy: -18.280 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.896 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 533 Temperature: 1.250000 Total energy: -300.857342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.857342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.097708 (E_RNA) where: Base-Base interactions energy: -211.068 where: short stacking energy: -82.858 Base-Backbone interact. energy: 0.035 local terms energy: -90.065175 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -21.686 flat angles C4'-P-C4' energy: -14.020 flat angles P-C4'-P energy: -8.440 tors. eta vs tors. theta energy: -18.496 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 533 Temperature: 1.300000 Total energy: -282.335182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.335182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.847151 (E_RNA) where: Base-Base interactions energy: -197.482 where: short stacking energy: -77.797 Base-Backbone interact. energy: -0.716 local terms energy: -89.648337 where: bonds (distance) C4'-P energy: -17.096 bonds (distance) P-C4' energy: -22.189 flat angles C4'-P-C4' energy: -25.404 flat angles P-C4'-P energy: -10.078 tors. eta vs tors. theta energy: -14.882 Dist. restrs. and SS energy: 5.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 533 Temperature: 1.350000 Total energy: -245.618643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.618643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.067444 (E_RNA) where: Base-Base interactions energy: -172.566 where: short stacking energy: -65.467 Base-Backbone interact. energy: -0.424 local terms energy: -84.578536 where: bonds (distance) C4'-P energy: -16.722 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -22.853 flat angles P-C4'-P energy: -15.127 tors. eta vs tors. theta energy: -6.704 Dist. restrs. and SS energy: 6.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.502 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 534 Temperature: 0.900000 Total energy: -417.153400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.153400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.468944 (E_RNA) where: Base-Base interactions energy: -291.919 where: short stacking energy: -135.529 Base-Backbone interact. energy: -3.040 local terms energy: -122.509866 where: bonds (distance) C4'-P energy: -24.101 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -23.598 flat angles P-C4'-P energy: -15.574 tors. eta vs tors. theta energy: -33.496 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 534 Temperature: 0.950000 Total energy: -359.687814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.687814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.823729 (E_RNA) where: Base-Base interactions energy: -253.519 where: short stacking energy: -107.569 Base-Backbone interact. energy: -0.758 local terms energy: -105.546696 where: bonds (distance) C4'-P energy: -21.285 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -23.943 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -17.858 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 534 Temperature: 1.000000 Total energy: -372.989326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.989326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.357979 (E_RNA) where: Base-Base interactions energy: -250.425 where: short stacking energy: -113.381 Base-Backbone interact. energy: -0.642 local terms energy: -122.291228 where: bonds (distance) C4'-P energy: -24.220 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -24.917 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 534 Temperature: 1.050000 Total energy: -348.129819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.129819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.429627 (E_RNA) where: Base-Base interactions energy: -243.402 where: short stacking energy: -98.355 Base-Backbone interact. energy: -0.229 local terms energy: -107.082411 where: bonds (distance) C4'-P energy: -24.539 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -24.968 flat angles P-C4'-P energy: -14.840 tors. eta vs tors. theta energy: -17.678 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.283 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 534 Temperature: 1.100000 Total energy: -367.978668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.978668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.214590 (E_RNA) where: Base-Base interactions energy: -259.485 where: short stacking energy: -108.653 Base-Backbone interact. energy: -0.377 local terms energy: -108.352472 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -16.470 flat angles C4'-P-C4' energy: -19.457 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: -28.842 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 534 Temperature: 1.150000 Total energy: -320.492134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.492134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.719512 (E_RNA) where: Base-Base interactions energy: -222.108 where: short stacking energy: -91.938 Base-Backbone interact. energy: -0.700 local terms energy: -97.911205 where: bonds (distance) C4'-P energy: -24.282 bonds (distance) P-C4' energy: -18.692 flat angles C4'-P-C4' energy: -21.339 flat angles P-C4'-P energy: -15.980 tors. eta vs tors. theta energy: -17.619 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 534 Temperature: 1.200000 Total energy: -316.402957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.402957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.877015 (E_RNA) where: Base-Base interactions energy: -215.462 where: short stacking energy: -90.997 Base-Backbone interact. energy: -0.418 local terms energy: -100.997607 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -17.460 flat angles C4'-P-C4' energy: -21.837 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -17.992 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 534 Temperature: 1.250000 Total energy: -295.709460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.709460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.788053 (E_RNA) where: Base-Base interactions energy: -206.373 where: short stacking energy: -83.970 Base-Backbone interact. energy: 0.466 local terms energy: -92.820873 where: bonds (distance) C4'-P energy: -18.425 bonds (distance) P-C4' energy: -21.947 flat angles C4'-P-C4' energy: -25.802 flat angles P-C4'-P energy: -8.494 tors. eta vs tors. theta energy: -18.153 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.940 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 534 Temperature: 1.300000 Total energy: -287.122920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.122920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.207430 (E_RNA) where: Base-Base interactions energy: -208.125 where: short stacking energy: -76.280 Base-Backbone interact. energy: -1.399 local terms energy: -77.684033 where: bonds (distance) C4'-P energy: -11.727 bonds (distance) P-C4' energy: -29.047 flat angles C4'-P-C4' energy: -17.439 flat angles P-C4'-P energy: -6.168 tors. eta vs tors. theta energy: -13.303 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 534 Temperature: 1.350000 Total energy: -275.008921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.008921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.112287 (E_RNA) where: Base-Base interactions energy: -195.443 where: short stacking energy: -77.877 Base-Backbone interact. energy: 0.351 local terms energy: -92.163398 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -14.464 flat angles C4'-P-C4' energy: -19.237 flat angles P-C4'-P energy: -9.818 tors. eta vs tors. theta energy: -20.767 Dist. restrs. and SS energy: 9.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.144 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 535 Temperature: 0.900000 Total energy: -417.373776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.373776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.418727 (E_RNA) where: Base-Base interactions energy: -285.551 where: short stacking energy: -128.710 Base-Backbone interact. energy: -1.477 local terms energy: -130.390914 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -26.250 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -32.698 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 535 Temperature: 0.950000 Total energy: -374.185311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.185311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.270283 (E_RNA) where: Base-Base interactions energy: -258.857 where: short stacking energy: -109.629 Base-Backbone interact. energy: -1.062 local terms energy: -114.351890 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -28.396 flat angles C4'-P-C4' energy: -24.876 flat angles P-C4'-P energy: -14.931 tors. eta vs tors. theta energy: -26.642 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 535 Temperature: 1.000000 Total energy: -359.156838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.156838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.166512 (E_RNA) where: Base-Base interactions energy: -245.848 where: short stacking energy: -105.201 Base-Backbone interact. energy: -0.690 local terms energy: -112.628735 where: bonds (distance) C4'-P energy: -23.446 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -27.247 flat angles P-C4'-P energy: -13.654 tors. eta vs tors. theta energy: -21.706 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 535 Temperature: 1.050000 Total energy: -367.166265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.166265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.200520 (E_RNA) where: Base-Base interactions energy: -257.545 where: short stacking energy: -103.212 Base-Backbone interact. energy: 1.463 local terms energy: -111.118175 where: bonds (distance) C4'-P energy: -21.818 bonds (distance) P-C4' energy: -21.733 flat angles C4'-P-C4' energy: -26.115 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -24.642 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 535 Temperature: 1.100000 Total energy: -356.898839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.898839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.005475 (E_RNA) where: Base-Base interactions energy: -248.559 where: short stacking energy: -103.351 Base-Backbone interact. energy: 1.484 local terms energy: -109.930771 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -23.333 flat angles P-C4'-P energy: -15.412 tors. eta vs tors. theta energy: -16.932 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 535 Temperature: 1.150000 Total energy: -306.168624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.168624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.324155 (E_RNA) where: Base-Base interactions energy: -210.319 where: short stacking energy: -84.793 Base-Backbone interact. energy: 1.407 local terms energy: -97.412463 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -15.483 flat angles C4'-P-C4' energy: -24.561 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -12.620 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 535 Temperature: 1.200000 Total energy: -330.305139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.305139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.591571 (E_RNA) where: Base-Base interactions energy: -224.725 where: short stacking energy: -100.351 Base-Backbone interact. energy: 0.259 local terms energy: -106.125330 where: bonds (distance) C4'-P energy: -23.881 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -16.964 flat angles P-C4'-P energy: -14.681 tors. eta vs tors. theta energy: -22.338 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 535 Temperature: 1.250000 Total energy: -299.269419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.269419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.720815 (E_RNA) where: Base-Base interactions energy: -209.295 where: short stacking energy: -79.964 Base-Backbone interact. energy: -0.272 local terms energy: -90.154111 where: bonds (distance) C4'-P energy: -25.814 bonds (distance) P-C4' energy: -24.284 flat angles C4'-P-C4' energy: -14.849 flat angles P-C4'-P energy: -9.086 tors. eta vs tors. theta energy: -16.121 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 535 Temperature: 1.300000 Total energy: -300.258994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.258994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.745779 (E_RNA) where: Base-Base interactions energy: -208.397 where: short stacking energy: -88.245 Base-Backbone interact. energy: -1.126 local terms energy: -95.601458 where: bonds (distance) C4'-P energy: -14.884 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -21.974 flat angles P-C4'-P energy: -15.712 tors. eta vs tors. theta energy: -17.612 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.379 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 535 Temperature: 1.350000 Total energy: -302.520283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.520283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.241377 (E_RNA) where: Base-Base interactions energy: -218.052 where: short stacking energy: -95.566 Base-Backbone interact. energy: -1.552 local terms energy: -90.637280 where: bonds (distance) C4'-P energy: -12.843 bonds (distance) P-C4' energy: -21.871 flat angles C4'-P-C4' energy: -20.382 flat angles P-C4'-P energy: -16.522 tors. eta vs tors. theta energy: -19.020 Dist. restrs. and SS energy: 7.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 536 Temperature: 0.900000 Total energy: -404.591640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.591640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.695506 (E_RNA) where: Base-Base interactions energy: -277.470 where: short stacking energy: -118.952 Base-Backbone interact. energy: -0.943 local terms energy: -126.282510 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -23.469 flat angles P-C4'-P energy: -19.308 tors. eta vs tors. theta energy: -30.526 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 536 Temperature: 0.950000 Total energy: -377.703839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.703839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.036110 (E_RNA) where: Base-Base interactions energy: -263.045 where: short stacking energy: -114.166 Base-Backbone interact. energy: 0.957 local terms energy: -115.948645 where: bonds (distance) C4'-P energy: -19.145 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -22.914 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 536 Temperature: 1.000000 Total energy: -383.381527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.381527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.478602 (E_RNA) where: Base-Base interactions energy: -264.242 where: short stacking energy: -110.926 Base-Backbone interact. energy: 0.195 local terms energy: -119.431324 where: bonds (distance) C4'-P energy: -16.934 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -24.213 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -29.945 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 536 Temperature: 1.050000 Total energy: -351.060104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.060104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.196654 (E_RNA) where: Base-Base interactions energy: -228.470 where: short stacking energy: -93.212 Base-Backbone interact. energy: -0.462 local terms energy: -122.264986 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -26.508 flat angles P-C4'-P energy: -16.669 tors. eta vs tors. theta energy: -25.100 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 536 Temperature: 1.100000 Total energy: -337.084496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.084496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.413169 (E_RNA) where: Base-Base interactions energy: -244.895 where: short stacking energy: -96.649 Base-Backbone interact. energy: 0.147 local terms energy: -94.170001 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -15.849 flat angles C4'-P-C4' energy: -21.141 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -18.386 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.505 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 536 Temperature: 1.150000 Total energy: -309.298004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.298004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.490031 (E_RNA) where: Base-Base interactions energy: -218.170 where: short stacking energy: -79.501 Base-Backbone interact. energy: 0.169 local terms energy: -91.488063 where: bonds (distance) C4'-P energy: -18.082 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -20.719 flat angles P-C4'-P energy: -17.856 tors. eta vs tors. theta energy: -13.747 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 536 Temperature: 1.200000 Total energy: -334.106692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.106692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.112012 (E_RNA) where: Base-Base interactions energy: -237.276 where: short stacking energy: -97.586 Base-Backbone interact. energy: 0.312 local terms energy: -97.148024 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -20.628 flat angles C4'-P-C4' energy: -17.876 flat angles P-C4'-P energy: -14.370 tors. eta vs tors. theta energy: -18.655 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 536 Temperature: 1.250000 Total energy: -301.967532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.967532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.466342 (E_RNA) where: Base-Base interactions energy: -217.149 where: short stacking energy: -80.566 Base-Backbone interact. energy: -0.242 local terms energy: -85.075662 where: bonds (distance) C4'-P energy: -17.586 bonds (distance) P-C4' energy: -19.999 flat angles C4'-P-C4' energy: -23.443 flat angles P-C4'-P energy: -9.236 tors. eta vs tors. theta energy: -14.812 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 536 Temperature: 1.300000 Total energy: -302.006241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.006241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.207791 (E_RNA) where: Base-Base interactions energy: -207.875 where: short stacking energy: -89.528 Base-Backbone interact. energy: -0.170 local terms energy: -103.910629 where: bonds (distance) C4'-P energy: -20.370 bonds (distance) P-C4' energy: -22.489 flat angles C4'-P-C4' energy: -20.143 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -21.146 Dist. restrs. and SS energy: 8.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.748 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 536 Temperature: 1.350000 Total energy: -275.272300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.272300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.590613 (E_RNA) where: Base-Base interactions energy: -191.844 where: short stacking energy: -75.043 Base-Backbone interact. energy: -0.787 local terms energy: -89.805943 where: bonds (distance) C4'-P energy: -16.997 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -5.818 tors. eta vs tors. theta energy: -11.167 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.847 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 537 Temperature: 0.900000 Total energy: -407.929919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.929919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.984065 (E_RNA) where: Base-Base interactions energy: -281.318 where: short stacking energy: -120.846 Base-Backbone interact. energy: 0.465 local terms energy: -127.131714 where: bonds (distance) C4'-P energy: -23.053 bonds (distance) P-C4' energy: -29.719 flat angles C4'-P-C4' energy: -27.375 flat angles P-C4'-P energy: -17.073 tors. eta vs tors. theta energy: -29.911 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 537 Temperature: 0.950000 Total energy: -388.194378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.194378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.661792 (E_RNA) where: Base-Base interactions energy: -256.096 where: short stacking energy: -114.476 Base-Backbone interact. energy: -0.325 local terms energy: -132.239928 where: bonds (distance) C4'-P energy: -23.562 bonds (distance) P-C4' energy: -28.452 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -25.558 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 537 Temperature: 1.000000 Total energy: -364.976637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.976637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.201375 (E_RNA) where: Base-Base interactions energy: -242.253 where: short stacking energy: -100.709 Base-Backbone interact. energy: -2.064 local terms energy: -120.884235 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -14.515 tors. eta vs tors. theta energy: -25.911 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 537 Temperature: 1.050000 Total energy: -352.925911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.925911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.039039 (E_RNA) where: Base-Base interactions energy: -245.582 where: short stacking energy: -105.904 Base-Backbone interact. energy: -0.891 local terms energy: -106.566369 where: bonds (distance) C4'-P energy: -24.936 bonds (distance) P-C4' energy: -21.790 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -13.138 tors. eta vs tors. theta energy: -17.725 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 537 Temperature: 1.100000 Total energy: -349.356059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.356059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.531097 (E_RNA) where: Base-Base interactions energy: -241.751 where: short stacking energy: -108.192 Base-Backbone interact. energy: -0.732 local terms energy: -107.048194 where: bonds (distance) C4'-P energy: -20.663 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -23.681 flat angles P-C4'-P energy: -14.980 tors. eta vs tors. theta energy: -20.983 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 537 Temperature: 1.150000 Total energy: -328.210676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.210676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.322221 (E_RNA) where: Base-Base interactions energy: -228.033 where: short stacking energy: -94.172 Base-Backbone interact. energy: 0.863 local terms energy: -101.152471 where: bonds (distance) C4'-P energy: -11.551 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -22.630 flat angles P-C4'-P energy: -17.726 tors. eta vs tors. theta energy: -22.692 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 537 Temperature: 1.200000 Total energy: -296.766600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.766600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.979897 (E_RNA) where: Base-Base interactions energy: -212.118 where: short stacking energy: -71.284 Base-Backbone interact. energy: -0.077 local terms energy: -84.784912 where: bonds (distance) C4'-P energy: -17.074 bonds (distance) P-C4' energy: -20.723 flat angles C4'-P-C4' energy: -21.326 flat angles P-C4'-P energy: -13.966 tors. eta vs tors. theta energy: -11.695 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 537 Temperature: 1.250000 Total energy: -267.954502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.954502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.788938 (E_RNA) where: Base-Base interactions energy: -198.313 where: short stacking energy: -84.119 Base-Backbone interact. energy: 1.249 local terms energy: -79.933045 where: bonds (distance) C4'-P energy: -10.462 bonds (distance) P-C4' energy: -21.109 flat angles C4'-P-C4' energy: -17.031 flat angles P-C4'-P energy: -11.600 tors. eta vs tors. theta energy: -19.730 Dist. restrs. and SS energy: 7.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.209 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 537 Temperature: 1.300000 Total energy: -317.705705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.705705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.580515 (E_RNA) where: Base-Base interactions energy: -221.853 where: short stacking energy: -88.287 Base-Backbone interact. energy: 0.256 local terms energy: -96.983426 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -24.334 flat angles C4'-P-C4' energy: -22.927 flat angles P-C4'-P energy: -7.034 tors. eta vs tors. theta energy: -16.950 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 537 Temperature: 1.350000 Total energy: -294.378586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.378586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.795418 (E_RNA) where: Base-Base interactions energy: -197.826 where: short stacking energy: -74.267 Base-Backbone interact. energy: -0.649 local terms energy: -100.567574 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -22.140 flat angles P-C4'-P energy: -15.750 tors. eta vs tors. theta energy: -14.170 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.248 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 538 Temperature: 0.900000 Total energy: -393.923899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.923899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.202562 (E_RNA) where: Base-Base interactions energy: -269.585 where: short stacking energy: -118.913 Base-Backbone interact. energy: 0.772 local terms energy: -125.388964 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -25.619 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -28.640 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 538 Temperature: 0.950000 Total energy: -398.127035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.127035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.174612 (E_RNA) where: Base-Base interactions energy: -269.197 where: short stacking energy: -116.835 Base-Backbone interact. energy: -0.923 local terms energy: -128.054732 where: bonds (distance) C4'-P energy: -23.852 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -24.588 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -30.340 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 538 Temperature: 1.000000 Total energy: -367.607875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.607875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.617459 (E_RNA) where: Base-Base interactions energy: -248.308 where: short stacking energy: -105.944 Base-Backbone interact. energy: -0.962 local terms energy: -118.347379 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -24.991 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -16.839 tors. eta vs tors. theta energy: -25.259 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 538 Temperature: 1.050000 Total energy: -351.965298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.965298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.111657 (E_RNA) where: Base-Base interactions energy: -251.786 where: short stacking energy: -111.387 Base-Backbone interact. energy: 0.960 local terms energy: -101.285636 where: bonds (distance) C4'-P energy: -20.411 bonds (distance) P-C4' energy: -16.702 flat angles C4'-P-C4' energy: -21.055 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -24.831 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 538 Temperature: 1.100000 Total energy: -350.606388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.606388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.776884 (E_RNA) where: Base-Base interactions energy: -235.721 where: short stacking energy: -101.779 Base-Backbone interact. energy: -0.332 local terms energy: -114.761714 where: bonds (distance) C4'-P energy: -23.624 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -23.388 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -18.730 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 538 Temperature: 1.150000 Total energy: -327.981673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.981673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.135593 (E_RNA) where: Base-Base interactions energy: -228.558 where: short stacking energy: -99.302 Base-Backbone interact. energy: -0.452 local terms energy: -99.125863 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -19.759 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: -17.086 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 538 Temperature: 1.200000 Total energy: -325.537335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.537335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.692373 (E_RNA) where: Base-Base interactions energy: -224.751 where: short stacking energy: -87.529 Base-Backbone interact. energy: -0.283 local terms energy: -100.658433 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -22.678 flat angles C4'-P-C4' energy: -21.383 flat angles P-C4'-P energy: -17.048 tors. eta vs tors. theta energy: -12.912 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 538 Temperature: 1.250000 Total energy: -314.015623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.015623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.833538 (E_RNA) where: Base-Base interactions energy: -225.757 where: short stacking energy: -98.200 Base-Backbone interact. energy: -0.417 local terms energy: -99.618499 where: bonds (distance) C4'-P energy: -11.940 bonds (distance) P-C4' energy: -21.842 flat angles C4'-P-C4' energy: -25.795 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -20.247 Dist. restrs. and SS energy: 10.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.959 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 538 Temperature: 1.300000 Total energy: -296.713718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.713718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.169147 (E_RNA) where: Base-Base interactions energy: -203.030 where: short stacking energy: -77.220 Base-Backbone interact. energy: 6.665 local terms energy: -103.372259 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -21.453 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -11.094 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.568 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 538 Temperature: 1.350000 Total energy: -279.855651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.855651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.214996 (E_RNA) where: Base-Base interactions energy: -193.997 where: short stacking energy: -77.369 Base-Backbone interact. energy: -2.369 local terms energy: -84.849560 where: bonds (distance) C4'-P energy: -24.519 bonds (distance) P-C4' energy: -23.969 flat angles C4'-P-C4' energy: -16.360 flat angles P-C4'-P energy: -8.560 tors. eta vs tors. theta energy: -11.442 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 539 Temperature: 0.900000 Total energy: -398.130066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.130066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.246746 (E_RNA) where: Base-Base interactions energy: -269.280 where: short stacking energy: -115.051 Base-Backbone interact. energy: -0.967 local terms energy: -127.999332 where: bonds (distance) C4'-P energy: -22.109 bonds (distance) P-C4' energy: -29.524 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -24.469 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 539 Temperature: 0.950000 Total energy: -390.892452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.892452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.926516 (E_RNA) where: Base-Base interactions energy: -262.067 where: short stacking energy: -109.407 Base-Backbone interact. energy: -0.391 local terms energy: -128.468169 where: bonds (distance) C4'-P energy: -25.773 bonds (distance) P-C4' energy: -26.782 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -27.417 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 539 Temperature: 1.000000 Total energy: -367.736974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.736974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.039103 (E_RNA) where: Base-Base interactions energy: -256.569 where: short stacking energy: -115.566 Base-Backbone interact. energy: -0.934 local terms energy: -110.535764 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -21.608 flat angles C4'-P-C4' energy: -22.822 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -24.729 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 539 Temperature: 1.050000 Total energy: -340.728682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.728682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.883265 (E_RNA) where: Base-Base interactions energy: -220.405 where: short stacking energy: -87.731 Base-Backbone interact. energy: -0.381 local terms energy: -120.097358 where: bonds (distance) C4'-P energy: -27.168 bonds (distance) P-C4' energy: -30.522 flat angles C4'-P-C4' energy: -26.085 flat angles P-C4'-P energy: -17.889 tors. eta vs tors. theta energy: -18.435 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 539 Temperature: 1.100000 Total energy: -358.041177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.041177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.448775 (E_RNA) where: Base-Base interactions energy: -252.980 where: short stacking energy: -107.337 Base-Backbone interact. energy: 1.633 local terms energy: -107.101516 where: bonds (distance) C4'-P energy: -25.190 bonds (distance) P-C4' energy: -24.234 flat angles C4'-P-C4' energy: -21.976 flat angles P-C4'-P energy: -10.090 tors. eta vs tors. theta energy: -25.612 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 539 Temperature: 1.150000 Total energy: -335.159932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.159932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.512925 (E_RNA) where: Base-Base interactions energy: -232.315 where: short stacking energy: -107.629 Base-Backbone interact. energy: -0.471 local terms energy: -102.727611 where: bonds (distance) C4'-P energy: -15.730 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -22.331 flat angles P-C4'-P energy: -16.355 tors. eta vs tors. theta energy: -24.136 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 539 Temperature: 1.200000 Total energy: -303.326306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.326306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.848259 (E_RNA) where: Base-Base interactions energy: -197.558 where: short stacking energy: -75.721 Base-Backbone interact. energy: -1.107 local terms energy: -105.183457 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -25.367 flat angles C4'-P-C4' energy: -28.014 flat angles P-C4'-P energy: -17.206 tors. eta vs tors. theta energy: -13.192 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 539 Temperature: 1.250000 Total energy: -302.677809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.677809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.825948 (E_RNA) where: Base-Base interactions energy: -220.312 where: short stacking energy: -89.015 Base-Backbone interact. energy: -0.508 local terms energy: -85.742598 where: bonds (distance) C4'-P energy: -19.463 bonds (distance) P-C4' energy: -17.941 flat angles C4'-P-C4' energy: -21.468 flat angles P-C4'-P energy: -10.284 tors. eta vs tors. theta energy: -16.586 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.737 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 539 Temperature: 1.300000 Total energy: -297.044414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.044414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.067423 (E_RNA) where: Base-Base interactions energy: -208.629 where: short stacking energy: -89.267 Base-Backbone interact. energy: 0.328 local terms energy: -94.765620 where: bonds (distance) C4'-P energy: -22.809 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -17.934 flat angles P-C4'-P energy: -10.617 tors. eta vs tors. theta energy: -19.704 Dist. restrs. and SS energy: 6.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 539 Temperature: 1.350000 Total energy: -293.752372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.752372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.197526 (E_RNA) where: Base-Base interactions energy: -201.429 where: short stacking energy: -85.949 Base-Backbone interact. energy: -1.159 local terms energy: -91.608563 where: bonds (distance) C4'-P energy: -18.622 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -17.203 flat angles P-C4'-P energy: -13.315 tors. eta vs tors. theta energy: -17.687 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 540 Temperature: 0.900000 Total energy: -396.733219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.733219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.786343 (E_RNA) where: Base-Base interactions energy: -265.843 where: short stacking energy: -114.283 Base-Backbone interact. energy: -0.152 local terms energy: -130.791271 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -28.120 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -29.926 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 540 Temperature: 0.950000 Total energy: -388.700173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.700173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.862661 (E_RNA) where: Base-Base interactions energy: -281.252 where: short stacking energy: -122.712 Base-Backbone interact. energy: 1.354 local terms energy: -108.964907 where: bonds (distance) C4'-P energy: -20.705 bonds (distance) P-C4' energy: -20.183 flat angles C4'-P-C4' energy: -23.685 flat angles P-C4'-P energy: -15.371 tors. eta vs tors. theta energy: -29.021 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 540 Temperature: 1.000000 Total energy: -372.116608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.116608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.353903 (E_RNA) where: Base-Base interactions energy: -257.250 where: short stacking energy: -110.575 Base-Backbone interact. energy: -0.301 local terms energy: -114.802472 where: bonds (distance) C4'-P energy: -24.763 bonds (distance) P-C4' energy: -17.328 flat angles C4'-P-C4' energy: -28.631 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -22.696 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 540 Temperature: 1.050000 Total energy: -353.924095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.924095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.291809 (E_RNA) where: Base-Base interactions energy: -242.564 where: short stacking energy: -106.877 Base-Backbone interact. energy: -0.642 local terms energy: -111.469904 where: bonds (distance) C4'-P energy: -20.535 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -27.217 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: -21.719 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 540 Temperature: 1.100000 Total energy: -359.862287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.862287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.941562 (E_RNA) where: Base-Base interactions energy: -254.203 where: short stacking energy: -107.465 Base-Backbone interact. energy: 4.581 local terms energy: -110.319258 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -25.753 flat angles P-C4'-P energy: -13.510 tors. eta vs tors. theta energy: -21.290 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 540 Temperature: 1.150000 Total energy: -341.849517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.849517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.923816 (E_RNA) where: Base-Base interactions energy: -231.552 where: short stacking energy: -96.946 Base-Backbone interact. energy: -0.643 local terms energy: -109.728412 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -15.554 tors. eta vs tors. theta energy: -22.391 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 540 Temperature: 1.200000 Total energy: -311.027221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.027221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.130373 (E_RNA) where: Base-Base interactions energy: -210.650 where: short stacking energy: -84.208 Base-Backbone interact. energy: -1.915 local terms energy: -98.565420 where: bonds (distance) C4'-P energy: -18.407 bonds (distance) P-C4' energy: -26.485 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -13.865 tors. eta vs tors. theta energy: -11.217 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 540 Temperature: 1.250000 Total energy: -310.841558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.841558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.084071 (E_RNA) where: Base-Base interactions energy: -209.405 where: short stacking energy: -85.390 Base-Backbone interact. energy: -0.002 local terms energy: -101.810299 where: bonds (distance) C4'-P energy: -23.149 bonds (distance) P-C4' energy: -19.825 flat angles C4'-P-C4' energy: -22.468 flat angles P-C4'-P energy: -15.394 tors. eta vs tors. theta energy: -20.974 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 540 Temperature: 1.300000 Total energy: -304.376401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.376401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.609741 (E_RNA) where: Base-Base interactions energy: -209.428 where: short stacking energy: -82.436 Base-Backbone interact. energy: -1.821 local terms energy: -96.361212 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -23.496 flat angles C4'-P-C4' energy: -14.090 flat angles P-C4'-P energy: -16.439 tors. eta vs tors. theta energy: -17.004 Dist. restrs. and SS energy: 3.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 540 Temperature: 1.350000 Total energy: -275.100802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.100802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.501334 (E_RNA) where: Base-Base interactions energy: -200.453 where: short stacking energy: -75.086 Base-Backbone interact. energy: 2.755 local terms energy: -85.803310 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -23.190 flat angles C4'-P-C4' energy: -17.326 flat angles P-C4'-P energy: -9.243 tors. eta vs tors. theta energy: -13.361 Dist. restrs. and SS energy: 8.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 541 Temperature: 0.900000 Total energy: -400.110369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.110369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.566709 (E_RNA) where: Base-Base interactions energy: -267.241 where: short stacking energy: -115.865 Base-Backbone interact. energy: -0.054 local terms energy: -133.271931 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -27.298 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -32.998 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 541 Temperature: 0.950000 Total energy: -372.057023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.057023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.107187 (E_RNA) where: Base-Base interactions energy: -250.305 where: short stacking energy: -112.246 Base-Backbone interact. energy: 0.623 local terms energy: -122.424311 where: bonds (distance) C4'-P energy: -28.496 bonds (distance) P-C4' energy: -28.854 flat angles C4'-P-C4' energy: -24.570 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -21.329 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 541 Temperature: 1.000000 Total energy: -393.818318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.818318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.067235 (E_RNA) where: Base-Base interactions energy: -278.618 where: short stacking energy: -125.933 Base-Backbone interact. energy: 1.389 local terms energy: -116.838576 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -16.763 tors. eta vs tors. theta energy: -27.366 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 541 Temperature: 1.050000 Total energy: -345.638108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.638108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.260988 (E_RNA) where: Base-Base interactions energy: -238.219 where: short stacking energy: -104.851 Base-Backbone interact. energy: 0.853 local terms energy: -108.894905 where: bonds (distance) C4'-P energy: -17.695 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -12.782 tors. eta vs tors. theta energy: -23.738 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 541 Temperature: 1.100000 Total energy: -360.253016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.253016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.433745 (E_RNA) where: Base-Base interactions energy: -248.248 where: short stacking energy: -100.818 Base-Backbone interact. energy: 0.436 local terms energy: -112.621227 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -12.865 tors. eta vs tors. theta energy: -24.395 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 541 Temperature: 1.150000 Total energy: -331.666549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.666549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.925489 (E_RNA) where: Base-Base interactions energy: -233.996 where: short stacking energy: -103.932 Base-Backbone interact. energy: -0.180 local terms energy: -97.750081 where: bonds (distance) C4'-P energy: -19.981 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -22.185 flat angles P-C4'-P energy: -9.304 tors. eta vs tors. theta energy: -19.863 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 541 Temperature: 1.200000 Total energy: -307.328962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.328962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.416505 (E_RNA) where: Base-Base interactions energy: -218.276 where: short stacking energy: -85.443 Base-Backbone interact. energy: -0.240 local terms energy: -88.899872 where: bonds (distance) C4'-P energy: -17.992 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -23.154 flat angles P-C4'-P energy: -8.378 tors. eta vs tors. theta energy: -12.629 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 541 Temperature: 1.250000 Total energy: -315.187257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.187257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.183354 (E_RNA) where: Base-Base interactions energy: -218.398 where: short stacking energy: -85.267 Base-Backbone interact. energy: -1.507 local terms energy: -96.277661 where: bonds (distance) C4'-P energy: -22.672 bonds (distance) P-C4' energy: -17.835 flat angles C4'-P-C4' energy: -23.625 flat angles P-C4'-P energy: -14.920 tors. eta vs tors. theta energy: -17.226 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 541 Temperature: 1.300000 Total energy: -314.162760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.162760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.304691 (E_RNA) where: Base-Base interactions energy: -229.573 where: short stacking energy: -99.582 Base-Backbone interact. energy: 4.824 local terms energy: -91.214719 where: bonds (distance) C4'-P energy: -19.445 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -17.501 flat angles P-C4'-P energy: -10.874 tors. eta vs tors. theta energy: -16.621 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.659 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 541 Temperature: 1.350000 Total energy: -294.754210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.754210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.219689 (E_RNA) where: Base-Base interactions energy: -209.776 where: short stacking energy: -87.754 Base-Backbone interact. energy: 1.035 local terms energy: -92.478795 where: bonds (distance) C4'-P energy: -21.322 bonds (distance) P-C4' energy: -15.461 flat angles C4'-P-C4' energy: -19.483 flat angles P-C4'-P energy: -15.593 tors. eta vs tors. theta energy: -20.619 Dist. restrs. and SS energy: 6.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 542 Temperature: 0.900000 Total energy: -405.165952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.165952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.272344 (E_RNA) where: Base-Base interactions energy: -280.477 where: short stacking energy: -125.467 Base-Backbone interact. energy: -0.268 local terms energy: -124.527758 where: bonds (distance) C4'-P energy: -22.631 bonds (distance) P-C4' energy: -25.344 flat angles C4'-P-C4' energy: -24.918 flat angles P-C4'-P energy: -18.792 tors. eta vs tors. theta energy: -32.842 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 542 Temperature: 0.950000 Total energy: -379.848958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.848958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.962191 (E_RNA) where: Base-Base interactions energy: -263.380 where: short stacking energy: -118.021 Base-Backbone interact. energy: -0.332 local terms energy: -116.250602 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -23.507 flat angles C4'-P-C4' energy: -25.598 flat angles P-C4'-P energy: -17.213 tors. eta vs tors. theta energy: -25.236 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 542 Temperature: 1.000000 Total energy: -387.489706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.489706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.649176 (E_RNA) where: Base-Base interactions energy: -276.163 where: short stacking energy: -122.232 Base-Backbone interact. energy: -0.635 local terms energy: -110.851043 where: bonds (distance) C4'-P energy: -18.967 bonds (distance) P-C4' energy: -19.428 flat angles C4'-P-C4' energy: -24.258 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: -30.982 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 542 Temperature: 1.050000 Total energy: -356.835828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.835828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.836843 (E_RNA) where: Base-Base interactions energy: -246.407 where: short stacking energy: -99.753 Base-Backbone interact. energy: 0.082 local terms energy: -110.512168 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -15.685 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -14.016 tors. eta vs tors. theta energy: -23.179 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 542 Temperature: 1.100000 Total energy: -352.080820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.080820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.401097 (E_RNA) where: Base-Base interactions energy: -237.608 where: short stacking energy: -102.135 Base-Backbone interact. energy: -0.397 local terms energy: -116.395505 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -23.745 flat angles P-C4'-P energy: -14.462 tors. eta vs tors. theta energy: -25.282 Dist. restrs. and SS energy: 2.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 542 Temperature: 1.150000 Total energy: -334.780279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.780279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.935079 (E_RNA) where: Base-Base interactions energy: -227.440 where: short stacking energy: -83.222 Base-Backbone interact. energy: 0.213 local terms energy: -107.708445 where: bonds (distance) C4'-P energy: -27.511 bonds (distance) P-C4' energy: -26.214 flat angles C4'-P-C4' energy: -26.182 flat angles P-C4'-P energy: -10.643 tors. eta vs tors. theta energy: -17.158 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 542 Temperature: 1.200000 Total energy: -308.357253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.357253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.468631 (E_RNA) where: Base-Base interactions energy: -217.465 where: short stacking energy: -86.587 Base-Backbone interact. energy: -2.057 local terms energy: -92.947138 where: bonds (distance) C4'-P energy: -17.701 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -18.088 flat angles P-C4'-P energy: -16.916 tors. eta vs tors. theta energy: -17.272 Dist. restrs. and SS energy: 4.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 542 Temperature: 1.250000 Total energy: -319.931421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.931421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.044828 (E_RNA) where: Base-Base interactions energy: -227.886 where: short stacking energy: -90.316 Base-Backbone interact. energy: -0.638 local terms energy: -91.520843 where: bonds (distance) C4'-P energy: -12.797 bonds (distance) P-C4' energy: -19.228 flat angles C4'-P-C4' energy: -24.807 flat angles P-C4'-P energy: -15.410 tors. eta vs tors. theta energy: -19.280 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 542 Temperature: 1.300000 Total energy: -306.557080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.557080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.825936 (E_RNA) where: Base-Base interactions energy: -206.988 where: short stacking energy: -81.743 Base-Backbone interact. energy: -0.314 local terms energy: -102.070931 where: bonds (distance) C4'-P energy: -22.704 bonds (distance) P-C4' energy: -29.453 flat angles C4'-P-C4' energy: -24.872 flat angles P-C4'-P energy: -8.358 tors. eta vs tors. theta energy: -16.684 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.547 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 542 Temperature: 1.350000 Total energy: -275.198269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.198269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.447587 (E_RNA) where: Base-Base interactions energy: -201.603 where: short stacking energy: -83.005 Base-Backbone interact. energy: 2.672 local terms energy: -83.723992 where: bonds (distance) C4'-P energy: -16.998 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -17.725 flat angles P-C4'-P energy: -9.216 tors. eta vs tors. theta energy: -17.219 Dist. restrs. and SS energy: 7.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 543 Temperature: 0.900000 Total energy: -398.820110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.820110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.917070 (E_RNA) where: Base-Base interactions energy: -279.600 where: short stacking energy: -115.915 Base-Backbone interact. energy: -0.420 local terms energy: -118.897259 where: bonds (distance) C4'-P energy: -24.420 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -26.994 flat angles P-C4'-P energy: -14.485 tors. eta vs tors. theta energy: -27.851 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 543 Temperature: 0.950000 Total energy: -389.418639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.418639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.418639 (E_RNA) where: Base-Base interactions energy: -267.459 where: short stacking energy: -114.951 Base-Backbone interact. energy: -1.221 local terms energy: -120.738389 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -26.291 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -25.519 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 543 Temperature: 1.000000 Total energy: -383.284392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.284392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.387326 (E_RNA) where: Base-Base interactions energy: -259.899 where: short stacking energy: -119.145 Base-Backbone interact. energy: -0.511 local terms energy: -122.976843 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -24.239 flat angles C4'-P-C4' energy: -28.230 flat angles P-C4'-P energy: -16.704 tors. eta vs tors. theta energy: -30.269 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 543 Temperature: 1.050000 Total energy: -348.739672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.739672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.014359 (E_RNA) where: Base-Base interactions energy: -238.426 where: short stacking energy: -94.879 Base-Backbone interact. energy: -0.191 local terms energy: -110.768510 where: bonds (distance) C4'-P energy: -20.933 bonds (distance) P-C4' energy: -23.251 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -18.343 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 543 Temperature: 1.100000 Total energy: -339.078588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.078588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.137025 (E_RNA) where: Base-Base interactions energy: -241.101 where: short stacking energy: -91.213 Base-Backbone interact. energy: -0.678 local terms energy: -97.358004 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -21.737 flat angles C4'-P-C4' energy: -21.866 flat angles P-C4'-P energy: -10.397 tors. eta vs tors. theta energy: -22.121 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 543 Temperature: 1.150000 Total energy: -329.346747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.346747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.703512 (E_RNA) where: Base-Base interactions energy: -228.404 where: short stacking energy: -102.594 Base-Backbone interact. energy: -0.643 local terms energy: -100.656895 where: bonds (distance) C4'-P energy: -28.749 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -20.684 flat angles P-C4'-P energy: -6.073 tors. eta vs tors. theta energy: -22.263 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 543 Temperature: 1.200000 Total energy: -313.334837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.334837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.382450 (E_RNA) where: Base-Base interactions energy: -218.152 where: short stacking energy: -80.571 Base-Backbone interact. energy: 0.008 local terms energy: -95.237699 where: bonds (distance) C4'-P energy: -19.471 bonds (distance) P-C4' energy: -17.201 flat angles C4'-P-C4' energy: -20.209 flat angles P-C4'-P energy: -14.611 tors. eta vs tors. theta energy: -23.746 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 543 Temperature: 1.250000 Total energy: -321.558102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.558102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.927999 (E_RNA) where: Base-Base interactions energy: -232.903 where: short stacking energy: -98.375 Base-Backbone interact. energy: -0.833 local terms energy: -89.639339 where: bonds (distance) C4'-P energy: -12.565 bonds (distance) P-C4' energy: -15.712 flat angles C4'-P-C4' energy: -20.326 flat angles P-C4'-P energy: -16.765 tors. eta vs tors. theta energy: -24.271 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.448 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 543 Temperature: 1.300000 Total energy: -302.404170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.404170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.532337 (E_RNA) where: Base-Base interactions energy: -208.606 where: short stacking energy: -81.094 Base-Backbone interact. energy: -0.436 local terms energy: -93.490774 where: bonds (distance) C4'-P energy: -13.035 bonds (distance) P-C4' energy: -23.077 flat angles C4'-P-C4' energy: -17.522 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -18.385 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 543 Temperature: 1.350000 Total energy: -286.608045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.608045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.115335 (E_RNA) where: Base-Base interactions energy: -202.743 where: short stacking energy: -80.909 Base-Backbone interact. energy: -1.371 local terms energy: -93.174711 where: bonds (distance) C4'-P energy: -15.873 bonds (distance) P-C4' energy: -19.428 flat angles C4'-P-C4' energy: -20.281 flat angles P-C4'-P energy: -18.676 tors. eta vs tors. theta energy: -18.916 Dist. restrs. and SS energy: 8.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.173 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 544 Temperature: 0.900000 Total energy: -409.081883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.081883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.277123 (E_RNA) where: Base-Base interactions energy: -283.649 where: short stacking energy: -125.221 Base-Backbone interact. energy: -1.103 local terms energy: -124.525220 where: bonds (distance) C4'-P energy: -27.391 bonds (distance) P-C4' energy: -20.561 flat angles C4'-P-C4' energy: -27.273 flat angles P-C4'-P energy: -16.461 tors. eta vs tors. theta energy: -32.840 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 544 Temperature: 0.950000 Total energy: -394.257109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.257109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.357041 (E_RNA) where: Base-Base interactions energy: -271.069 where: short stacking energy: -112.326 Base-Backbone interact. energy: -0.606 local terms energy: -122.681498 where: bonds (distance) C4'-P energy: -20.360 bonds (distance) P-C4' energy: -30.642 flat angles C4'-P-C4' energy: -24.750 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -29.095 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 544 Temperature: 1.000000 Total energy: -378.807103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.807103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.849736 (E_RNA) where: Base-Base interactions energy: -258.254 where: short stacking energy: -113.551 Base-Backbone interact. energy: 0.156 local terms energy: -120.751534 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -25.543 flat angles C4'-P-C4' energy: -26.482 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: -28.714 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 544 Temperature: 1.050000 Total energy: -347.106738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.106738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.185229 (E_RNA) where: Base-Base interactions energy: -239.076 where: short stacking energy: -104.660 Base-Backbone interact. energy: -0.123 local terms energy: -107.985907 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -19.417 flat angles C4'-P-C4' energy: -25.375 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -22.098 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 544 Temperature: 1.100000 Total energy: -347.084689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.084689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.252280 (E_RNA) where: Base-Base interactions energy: -237.386 where: short stacking energy: -99.502 Base-Backbone interact. energy: -1.275 local terms energy: -108.591310 where: bonds (distance) C4'-P energy: -23.864 bonds (distance) P-C4' energy: -22.894 flat angles C4'-P-C4' energy: -22.778 flat angles P-C4'-P energy: -16.816 tors. eta vs tors. theta energy: -22.239 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 544 Temperature: 1.150000 Total energy: -328.887687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.887687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.993354 (E_RNA) where: Base-Base interactions energy: -227.832 where: short stacking energy: -88.934 Base-Backbone interact. energy: -0.896 local terms energy: -100.264932 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -20.593 flat angles C4'-P-C4' energy: -20.812 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -14.995 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 544 Temperature: 1.200000 Total energy: -332.023850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.023850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.235136 (E_RNA) where: Base-Base interactions energy: -231.008 where: short stacking energy: -95.453 Base-Backbone interact. energy: -1.033 local terms energy: -101.209033 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -21.630 flat angles C4'-P-C4' energy: -18.400 flat angles P-C4'-P energy: -10.451 tors. eta vs tors. theta energy: -24.155 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.015 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 544 Temperature: 1.250000 Total energy: -312.950125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.950125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.062628 (E_RNA) where: Base-Base interactions energy: -215.647 where: short stacking energy: -81.840 Base-Backbone interact. energy: -0.629 local terms energy: -96.786651 where: bonds (distance) C4'-P energy: -14.142 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -22.100 flat angles P-C4'-P energy: -16.963 tors. eta vs tors. theta energy: -15.237 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 544 Temperature: 1.300000 Total energy: -267.288214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.288214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.504190 (E_RNA) where: Base-Base interactions energy: -184.622 where: short stacking energy: -66.065 Base-Backbone interact. energy: 0.036 local terms energy: -92.509654 where: bonds (distance) C4'-P energy: -26.891 bonds (distance) P-C4' energy: -17.545 flat angles C4'-P-C4' energy: -18.007 flat angles P-C4'-P energy: -17.140 tors. eta vs tors. theta energy: -12.927 Dist. restrs. and SS energy: 9.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 544 Temperature: 1.350000 Total energy: -279.462003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.462003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.861547 (E_RNA) where: Base-Base interactions energy: -198.443 where: short stacking energy: -74.245 Base-Backbone interact. energy: 2.586 local terms energy: -84.004483 where: bonds (distance) C4'-P energy: -24.485 bonds (distance) P-C4' energy: -21.172 flat angles C4'-P-C4' energy: -17.856 flat angles P-C4'-P energy: -3.979 tors. eta vs tors. theta energy: -16.512 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 545 Temperature: 0.900000 Total energy: -421.036495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.036495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.122033 (E_RNA) where: Base-Base interactions energy: -291.265 where: short stacking energy: -131.147 Base-Backbone interact. energy: -1.149 local terms energy: -128.708085 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -29.525 flat angles C4'-P-C4' energy: -21.898 flat angles P-C4'-P energy: -20.032 tors. eta vs tors. theta energy: -32.297 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 545 Temperature: 0.950000 Total energy: -409.517566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.517566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.633546 (E_RNA) where: Base-Base interactions energy: -282.760 where: short stacking energy: -112.927 Base-Backbone interact. energy: -0.730 local terms energy: -126.143161 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -20.737 flat angles C4'-P-C4' energy: -25.678 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -31.341 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 545 Temperature: 1.000000 Total energy: -380.504471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.504471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.790616 (E_RNA) where: Base-Base interactions energy: -253.633 where: short stacking energy: -115.156 Base-Backbone interact. energy: -0.229 local terms energy: -126.928470 where: bonds (distance) C4'-P energy: -24.594 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -28.403 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -28.602 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 545 Temperature: 1.050000 Total energy: -369.243052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.243052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.413650 (E_RNA) where: Base-Base interactions energy: -261.853 where: short stacking energy: -111.192 Base-Backbone interact. energy: -0.771 local terms energy: -106.789635 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -21.949 flat angles C4'-P-C4' energy: -23.546 flat angles P-C4'-P energy: -9.545 tors. eta vs tors. theta energy: -29.229 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 545 Temperature: 1.100000 Total energy: -329.341177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.341177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.743214 (E_RNA) where: Base-Base interactions energy: -230.810 where: short stacking energy: -100.144 Base-Backbone interact. energy: -0.182 local terms energy: -98.751982 where: bonds (distance) C4'-P energy: -15.796 bonds (distance) P-C4' energy: -23.044 flat angles C4'-P-C4' energy: -26.578 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -13.975 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 545 Temperature: 1.150000 Total energy: -341.558032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.558032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.647780 (E_RNA) where: Base-Base interactions energy: -231.691 where: short stacking energy: -98.493 Base-Backbone interact. energy: 0.213 local terms energy: -111.176912 where: bonds (distance) C4'-P energy: -24.200 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -10.411 tors. eta vs tors. theta energy: -22.275 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.008 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 545 Temperature: 1.200000 Total energy: -323.233540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.233540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.534997 (E_RNA) where: Base-Base interactions energy: -222.081 where: short stacking energy: -98.926 Base-Backbone interact. energy: 0.654 local terms energy: -102.107827 where: bonds (distance) C4'-P energy: -25.720 bonds (distance) P-C4' energy: -14.520 flat angles C4'-P-C4' energy: -23.763 flat angles P-C4'-P energy: -14.812 tors. eta vs tors. theta energy: -23.292 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 545 Temperature: 1.250000 Total energy: -293.559090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.559090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.294903 (E_RNA) where: Base-Base interactions energy: -204.942 where: short stacking energy: -87.209 Base-Backbone interact. energy: -1.354 local terms energy: -99.999270 where: bonds (distance) C4'-P energy: -19.694 bonds (distance) P-C4' energy: -24.974 flat angles C4'-P-C4' energy: -20.359 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -17.497 Dist. restrs. and SS energy: 12.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 545 Temperature: 1.300000 Total energy: -310.364224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.364224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.457347 (E_RNA) where: Base-Base interactions energy: -207.268 where: short stacking energy: -84.821 Base-Backbone interact. energy: -0.546 local terms energy: -102.642618 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -19.881 flat angles P-C4'-P energy: -11.230 tors. eta vs tors. theta energy: -18.124 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 545 Temperature: 1.350000 Total energy: -268.838305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.838305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.628915 (E_RNA) where: Base-Base interactions energy: -185.402 where: short stacking energy: -64.364 Base-Backbone interact. energy: -0.332 local terms energy: -83.894807 where: bonds (distance) C4'-P energy: -25.070 bonds (distance) P-C4' energy: -15.557 flat angles C4'-P-C4' energy: -16.456 flat angles P-C4'-P energy: -11.642 tors. eta vs tors. theta energy: -15.171 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 546 Temperature: 0.900000 Total energy: -403.007192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.007192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.045824 (E_RNA) where: Base-Base interactions energy: -266.164 where: short stacking energy: -113.566 Base-Backbone interact. energy: -1.782 local terms energy: -135.099366 where: bonds (distance) C4'-P energy: -30.495 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -27.237 flat angles P-C4'-P energy: -17.713 tors. eta vs tors. theta energy: -32.162 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 546 Temperature: 0.950000 Total energy: -403.649776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.649776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.967443 (E_RNA) where: Base-Base interactions energy: -277.052 where: short stacking energy: -117.319 Base-Backbone interact. energy: -0.522 local terms energy: -126.393132 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -22.643 flat angles C4'-P-C4' energy: -29.522 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: -30.688 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 546 Temperature: 1.000000 Total energy: -379.890678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.890678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.092078 (E_RNA) where: Base-Base interactions energy: -250.695 where: short stacking energy: -112.950 Base-Backbone interact. energy: -0.455 local terms energy: -128.942400 where: bonds (distance) C4'-P energy: -22.519 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -29.599 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 546 Temperature: 1.050000 Total energy: -361.798080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.798080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.992403 (E_RNA) where: Base-Base interactions energy: -246.665 where: short stacking energy: -105.588 Base-Backbone interact. energy: -2.146 local terms energy: -113.181107 where: bonds (distance) C4'-P energy: -18.872 bonds (distance) P-C4' energy: -27.633 flat angles C4'-P-C4' energy: -24.338 flat angles P-C4'-P energy: -18.804 tors. eta vs tors. theta energy: -23.534 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 546 Temperature: 1.100000 Total energy: -340.806992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.806992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.091345 (E_RNA) where: Base-Base interactions energy: -229.953 where: short stacking energy: -96.094 Base-Backbone interact. energy: -1.805 local terms energy: -111.064873 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -21.638 flat angles P-C4'-P energy: -18.168 tors. eta vs tors. theta energy: -23.673 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.732 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 546 Temperature: 1.150000 Total energy: -329.428939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.428939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.582350 (E_RNA) where: Base-Base interactions energy: -228.631 where: short stacking energy: -94.486 Base-Backbone interact. energy: -0.892 local terms energy: -100.058766 where: bonds (distance) C4'-P energy: -24.096 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -21.429 flat angles P-C4'-P energy: -12.645 tors. eta vs tors. theta energy: -18.847 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 546 Temperature: 1.200000 Total energy: -294.314507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.314507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.882877 (E_RNA) where: Base-Base interactions energy: -210.821 where: short stacking energy: -94.736 Base-Backbone interact. energy: 1.015 local terms energy: -96.077686 where: bonds (distance) C4'-P energy: -16.186 bonds (distance) P-C4' energy: -22.797 flat angles C4'-P-C4' energy: -24.883 flat angles P-C4'-P energy: -15.177 tors. eta vs tors. theta energy: -17.035 Dist. restrs. and SS energy: 11.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 546 Temperature: 1.250000 Total energy: -311.908928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.908928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.109086 (E_RNA) where: Base-Base interactions energy: -212.876 where: short stacking energy: -83.211 Base-Backbone interact. energy: -0.093 local terms energy: -99.140514 where: bonds (distance) C4'-P energy: -20.937 bonds (distance) P-C4' energy: -23.656 flat angles C4'-P-C4' energy: -24.794 flat angles P-C4'-P energy: -11.030 tors. eta vs tors. theta energy: -18.723 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 546 Temperature: 1.300000 Total energy: -303.631173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.631173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.725329 (E_RNA) where: Base-Base interactions energy: -219.381 where: short stacking energy: -88.806 Base-Backbone interact. energy: -0.720 local terms energy: -83.624561 where: bonds (distance) C4'-P energy: -14.030 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -16.409 flat angles P-C4'-P energy: -14.076 tors. eta vs tors. theta energy: -16.283 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 546 Temperature: 1.350000 Total energy: -289.656960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.656960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.462987 (E_RNA) where: Base-Base interactions energy: -199.147 where: short stacking energy: -72.295 Base-Backbone interact. energy: -1.623 local terms energy: -89.693090 where: bonds (distance) C4'-P energy: -18.308 bonds (distance) P-C4' energy: -15.902 flat angles C4'-P-C4' energy: -23.152 flat angles P-C4'-P energy: -15.170 tors. eta vs tors. theta energy: -17.161 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 547 Temperature: 0.900000 Total energy: -411.149126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.149126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.153401 (E_RNA) where: Base-Base interactions energy: -282.082 where: short stacking energy: -123.089 Base-Backbone interact. energy: -1.459 local terms energy: -127.612546 where: bonds (distance) C4'-P energy: -25.927 bonds (distance) P-C4' energy: -22.634 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -28.623 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 547 Temperature: 0.950000 Total energy: -391.766736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.766736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.921821 (E_RNA) where: Base-Base interactions energy: -278.066 where: short stacking energy: -122.254 Base-Backbone interact. energy: 0.803 local terms energy: -114.658720 where: bonds (distance) C4'-P energy: -18.559 bonds (distance) P-C4' energy: -27.626 flat angles C4'-P-C4' energy: -21.860 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: -27.184 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 547 Temperature: 1.000000 Total energy: -378.725330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.725330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.916280 (E_RNA) where: Base-Base interactions energy: -255.120 where: short stacking energy: -117.405 Base-Backbone interact. energy: -0.189 local terms energy: -123.607378 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -26.077 flat angles P-C4'-P energy: -18.016 tors. eta vs tors. theta energy: -27.997 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 547 Temperature: 1.050000 Total energy: -346.631198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.631198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.884814 (E_RNA) where: Base-Base interactions energy: -243.122 where: short stacking energy: -103.526 Base-Backbone interact. energy: 0.668 local terms energy: -104.430353 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -26.099 flat angles C4'-P-C4' energy: -23.220 flat angles P-C4'-P energy: -10.318 tors. eta vs tors. theta energy: -21.688 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 547 Temperature: 1.100000 Total energy: -339.365444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.365444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.456544 (E_RNA) where: Base-Base interactions energy: -233.097 where: short stacking energy: -101.749 Base-Backbone interact. energy: -0.586 local terms energy: -108.166105 where: bonds (distance) C4'-P energy: -20.303 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -23.203 flat angles P-C4'-P energy: -19.107 tors. eta vs tors. theta energy: -21.031 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.392 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 547 Temperature: 1.150000 Total energy: -312.756893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.756893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.470166 (E_RNA) where: Base-Base interactions energy: -218.964 where: short stacking energy: -89.163 Base-Backbone interact. energy: 0.045 local terms energy: -100.551834 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -25.096 flat angles C4'-P-C4' energy: -20.974 flat angles P-C4'-P energy: -13.611 tors. eta vs tors. theta energy: -18.743 Dist. restrs. and SS energy: 6.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 547 Temperature: 1.200000 Total energy: -316.679948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.679948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.973187 (E_RNA) where: Base-Base interactions energy: -217.204 where: short stacking energy: -77.240 Base-Backbone interact. energy: -0.702 local terms energy: -99.066692 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -20.150 flat angles P-C4'-P energy: -15.498 tors. eta vs tors. theta energy: -11.906 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 547 Temperature: 1.250000 Total energy: -309.732282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.732282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.886002 (E_RNA) where: Base-Base interactions energy: -225.652 where: short stacking energy: -92.738 Base-Backbone interact. energy: 0.070 local terms energy: -84.303997 where: bonds (distance) C4'-P energy: -9.799 bonds (distance) P-C4' energy: -23.858 flat angles C4'-P-C4' energy: -21.479 flat angles P-C4'-P energy: -13.013 tors. eta vs tors. theta energy: -16.155 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 547 Temperature: 1.300000 Total energy: -311.182893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.182893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.237271 (E_RNA) where: Base-Base interactions energy: -210.325 where: short stacking energy: -83.322 Base-Backbone interact. energy: -0.496 local terms energy: -100.415541 where: bonds (distance) C4'-P energy: -19.640 bonds (distance) P-C4' energy: -21.343 flat angles C4'-P-C4' energy: -23.935 flat angles P-C4'-P energy: -15.306 tors. eta vs tors. theta energy: -20.193 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 547 Temperature: 1.350000 Total energy: -296.411539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.411539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.835934 (E_RNA) where: Base-Base interactions energy: -200.621 where: short stacking energy: -77.161 Base-Backbone interact. energy: -0.478 local terms energy: -95.736821 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -12.095 tors. eta vs tors. theta energy: -11.805 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 548 Temperature: 0.900000 Total energy: -410.539180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.539180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.598341 (E_RNA) where: Base-Base interactions energy: -281.764 where: short stacking energy: -125.472 Base-Backbone interact. energy: -1.528 local terms energy: -127.306347 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -29.505 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 548 Temperature: 0.950000 Total energy: -404.627407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.627407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.733795 (E_RNA) where: Base-Base interactions energy: -278.601 where: short stacking energy: -119.730 Base-Backbone interact. energy: -1.022 local terms energy: -125.111367 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -15.740 tors. eta vs tors. theta energy: -27.779 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 548 Temperature: 1.000000 Total energy: -369.161668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.161668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.202641 (E_RNA) where: Base-Base interactions energy: -252.600 where: short stacking energy: -109.849 Base-Backbone interact. energy: -0.235 local terms energy: -116.367778 where: bonds (distance) C4'-P energy: -21.011 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -22.814 flat angles P-C4'-P energy: -17.270 tors. eta vs tors. theta energy: -28.269 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 548 Temperature: 1.050000 Total energy: -354.444758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.444758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.532464 (E_RNA) where: Base-Base interactions energy: -254.659 where: short stacking energy: -104.548 Base-Backbone interact. energy: -1.215 local terms energy: -98.658267 where: bonds (distance) C4'-P energy: -25.706 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -22.964 flat angles P-C4'-P energy: -3.011 tors. eta vs tors. theta energy: -22.772 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 548 Temperature: 1.100000 Total energy: -318.471596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.471596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.989313 (E_RNA) where: Base-Base interactions energy: -227.714 where: short stacking energy: -105.172 Base-Backbone interact. energy: -0.285 local terms energy: -101.989998 where: bonds (distance) C4'-P energy: -25.019 bonds (distance) P-C4' energy: -17.910 flat angles C4'-P-C4' energy: -22.898 flat angles P-C4'-P energy: -15.178 tors. eta vs tors. theta energy: -20.985 Dist. restrs. and SS energy: 11.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 548 Temperature: 1.150000 Total energy: -325.668898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.668898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.740898 (E_RNA) where: Base-Base interactions energy: -225.784 where: short stacking energy: -89.990 Base-Backbone interact. energy: -0.226 local terms energy: -104.720881 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -26.337 flat angles C4'-P-C4' energy: -24.853 flat angles P-C4'-P energy: -8.044 tors. eta vs tors. theta energy: -19.972 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.990 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 548 Temperature: 1.200000 Total energy: -320.925790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.925790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.253545 (E_RNA) where: Base-Base interactions energy: -221.058 where: short stacking energy: -85.411 Base-Backbone interact. energy: -0.419 local terms energy: -99.777152 where: bonds (distance) C4'-P energy: -12.569 bonds (distance) P-C4' energy: -21.228 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -17.014 tors. eta vs tors. theta energy: -19.538 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 548 Temperature: 1.250000 Total energy: -296.646196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.646196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.358105 (E_RNA) where: Base-Base interactions energy: -210.898 where: short stacking energy: -80.974 Base-Backbone interact. energy: -0.859 local terms energy: -85.600963 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -12.167 flat angles P-C4'-P energy: -13.612 tors. eta vs tors. theta energy: -13.838 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 548 Temperature: 1.300000 Total energy: -319.764725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.764725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.898088 (E_RNA) where: Base-Base interactions energy: -224.126 where: short stacking energy: -94.465 Base-Backbone interact. energy: -0.787 local terms energy: -94.984910 where: bonds (distance) C4'-P energy: -14.292 bonds (distance) P-C4' energy: -22.670 flat angles C4'-P-C4' energy: -25.366 flat angles P-C4'-P energy: -15.562 tors. eta vs tors. theta energy: -17.095 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 548 Temperature: 1.350000 Total energy: -305.263071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.263071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.347882 (E_RNA) where: Base-Base interactions energy: -215.860 where: short stacking energy: -88.601 Base-Backbone interact. energy: -2.884 local terms energy: -86.604143 where: bonds (distance) C4'-P energy: -12.924 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -23.420 flat angles P-C4'-P energy: -15.075 tors. eta vs tors. theta energy: -16.091 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 549 Temperature: 0.900000 Total energy: -402.066268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.066268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.542965 (E_RNA) where: Base-Base interactions energy: -272.650 where: short stacking energy: -120.004 Base-Backbone interact. energy: -2.051 local terms energy: -127.841752 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -31.872 flat angles C4'-P-C4' energy: -24.542 flat angles P-C4'-P energy: -16.085 tors. eta vs tors. theta energy: -30.428 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 549 Temperature: 0.950000 Total energy: -409.229843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.229843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.316115 (E_RNA) where: Base-Base interactions energy: -285.669 where: short stacking energy: -124.023 Base-Backbone interact. energy: -0.936 local terms energy: -122.711397 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -29.848 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: -25.616 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 549 Temperature: 1.000000 Total energy: -369.312451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.312451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.340789 (E_RNA) where: Base-Base interactions energy: -251.437 where: short stacking energy: -106.061 Base-Backbone interact. energy: -0.230 local terms energy: -117.673497 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -26.629 flat angles C4'-P-C4' energy: -26.040 flat angles P-C4'-P energy: -15.642 tors. eta vs tors. theta energy: -25.360 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 549 Temperature: 1.050000 Total energy: -340.381624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.381624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.452480 (E_RNA) where: Base-Base interactions energy: -230.658 where: short stacking energy: -109.998 Base-Backbone interact. energy: -0.948 local terms energy: -117.846406 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -27.176 flat angles P-C4'-P energy: -14.574 tors. eta vs tors. theta energy: -22.950 Dist. restrs. and SS energy: 9.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 549 Temperature: 1.100000 Total energy: -348.739251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.739251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.825840 (E_RNA) where: Base-Base interactions energy: -246.056 where: short stacking energy: -100.214 Base-Backbone interact. energy: -1.755 local terms energy: -101.014977 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -20.701 flat angles P-C4'-P energy: -10.216 tors. eta vs tors. theta energy: -25.429 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 549 Temperature: 1.150000 Total energy: -327.247974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.247974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.260159 (E_RNA) where: Base-Base interactions energy: -221.582 where: short stacking energy: -91.388 Base-Backbone interact. energy: -0.587 local terms energy: -105.091593 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -24.192 flat angles P-C4'-P energy: -15.909 tors. eta vs tors. theta energy: -14.401 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 549 Temperature: 1.200000 Total energy: -328.605885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.605885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.946043 (E_RNA) where: Base-Base interactions energy: -224.227 where: short stacking energy: -96.526 Base-Backbone interact. energy: 1.085 local terms energy: -110.835008 where: bonds (distance) C4'-P energy: -20.164 bonds (distance) P-C4' energy: -26.012 flat angles C4'-P-C4' energy: -26.028 flat angles P-C4'-P energy: -16.143 tors. eta vs tors. theta energy: -22.489 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.031 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 549 Temperature: 1.250000 Total energy: -298.845759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.845759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.378672 (E_RNA) where: Base-Base interactions energy: -206.464 where: short stacking energy: -78.885 Base-Backbone interact. energy: -0.421 local terms energy: -92.494185 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -12.677 flat angles C4'-P-C4' energy: -24.082 flat angles P-C4'-P energy: -13.099 tors. eta vs tors. theta energy: -17.013 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 549 Temperature: 1.300000 Total energy: -304.939061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.939061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.144610 (E_RNA) where: Base-Base interactions energy: -215.730 where: short stacking energy: -85.186 Base-Backbone interact. energy: -0.191 local terms energy: -89.224155 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -21.485 flat angles C4'-P-C4' energy: -22.939 flat angles P-C4'-P energy: -10.084 tors. eta vs tors. theta energy: -12.970 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 549 Temperature: 1.350000 Total energy: -297.977453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.977453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.193474 (E_RNA) where: Base-Base interactions energy: -206.750 where: short stacking energy: -74.554 Base-Backbone interact. energy: -1.770 local terms energy: -89.674307 where: bonds (distance) C4'-P energy: -21.290 bonds (distance) P-C4' energy: -23.022 flat angles C4'-P-C4' energy: -21.814 flat angles P-C4'-P energy: -12.471 tors. eta vs tors. theta energy: -11.078 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 550 Temperature: 0.900000 Total energy: -393.941668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.941668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.085007 (E_RNA) where: Base-Base interactions energy: -279.197 where: short stacking energy: -119.258 Base-Backbone interact. energy: -0.690 local terms energy: -114.197511 where: bonds (distance) C4'-P energy: -20.863 bonds (distance) P-C4' energy: -28.933 flat angles C4'-P-C4' energy: -26.780 flat angles P-C4'-P energy: -14.395 tors. eta vs tors. theta energy: -23.226 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 550 Temperature: 0.950000 Total energy: -405.787110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.787110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.924344 (E_RNA) where: Base-Base interactions energy: -281.880 where: short stacking energy: -113.055 Base-Backbone interact. energy: -2.250 local terms energy: -121.794413 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -27.090 flat angles C4'-P-C4' energy: -21.732 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: -27.648 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 550 Temperature: 1.000000 Total energy: -360.686546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.686546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.760629 (E_RNA) where: Base-Base interactions energy: -242.905 where: short stacking energy: -108.996 Base-Backbone interact. energy: -0.484 local terms energy: -117.372448 where: bonds (distance) C4'-P energy: -21.392 bonds (distance) P-C4' energy: -30.245 flat angles C4'-P-C4' energy: -21.519 flat angles P-C4'-P energy: -14.601 tors. eta vs tors. theta energy: -29.616 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 550 Temperature: 1.050000 Total energy: -333.079336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.079336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.027003 (E_RNA) where: Base-Base interactions energy: -222.947 where: short stacking energy: -94.691 Base-Backbone interact. energy: -1.412 local terms energy: -114.668325 where: bonds (distance) C4'-P energy: -26.978 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -25.097 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -17.818 Dist. restrs. and SS energy: 5.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 550 Temperature: 1.100000 Total energy: -360.589737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.589737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.595917 (E_RNA) where: Base-Base interactions energy: -249.812 where: short stacking energy: -104.043 Base-Backbone interact. energy: -2.610 local terms energy: -108.174078 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -23.654 flat angles C4'-P-C4' energy: -27.619 flat angles P-C4'-P energy: -10.444 tors. eta vs tors. theta energy: -23.957 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 550 Temperature: 1.150000 Total energy: -327.383359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.383359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.934110 (E_RNA) where: Base-Base interactions energy: -209.048 where: short stacking energy: -81.530 Base-Backbone interact. energy: -0.256 local terms energy: -118.630358 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -29.707 flat angles C4'-P-C4' energy: -25.009 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -18.957 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 550 Temperature: 1.200000 Total energy: -316.974219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.974219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.304010 (E_RNA) where: Base-Base interactions energy: -223.549 where: short stacking energy: -94.053 Base-Backbone interact. energy: 0.019 local terms energy: -96.422686 where: bonds (distance) C4'-P energy: -17.407 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -21.590 flat angles P-C4'-P energy: -9.905 tors. eta vs tors. theta energy: -21.244 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.649 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 550 Temperature: 1.250000 Total energy: -313.814367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.814367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.276732 (E_RNA) where: Base-Base interactions energy: -220.883 where: short stacking energy: -91.126 Base-Backbone interact. energy: -0.434 local terms energy: -92.959671 where: bonds (distance) C4'-P energy: -14.110 bonds (distance) P-C4' energy: -21.178 flat angles C4'-P-C4' energy: -20.352 flat angles P-C4'-P energy: -16.424 tors. eta vs tors. theta energy: -20.896 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 550 Temperature: 1.300000 Total energy: -309.119634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.119634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.308960 (E_RNA) where: Base-Base interactions energy: -210.917 where: short stacking energy: -84.122 Base-Backbone interact. energy: -1.462 local terms energy: -96.929369 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -19.991 flat angles P-C4'-P energy: -15.022 tors. eta vs tors. theta energy: -16.916 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 550 Temperature: 1.350000 Total energy: -324.340620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.340620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.478441 (E_RNA) where: Base-Base interactions energy: -231.092 where: short stacking energy: -90.399 Base-Backbone interact. energy: -0.609 local terms energy: -92.778030 where: bonds (distance) C4'-P energy: -24.225 bonds (distance) P-C4' energy: -23.439 flat angles C4'-P-C4' energy: -20.530 flat angles P-C4'-P energy: -11.318 tors. eta vs tors. theta energy: -13.266 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 551 Temperature: 0.900000 Total energy: -390.151142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.151142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.202336 (E_RNA) where: Base-Base interactions energy: -263.454 where: short stacking energy: -104.232 Base-Backbone interact. energy: -0.929 local terms energy: -125.819422 where: bonds (distance) C4'-P energy: -27.251 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -24.926 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -22.900 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 551 Temperature: 0.950000 Total energy: -412.596733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.596733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.677997 (E_RNA) where: Base-Base interactions energy: -278.951 where: short stacking energy: -123.917 Base-Backbone interact. energy: -1.992 local terms energy: -131.735009 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -33.016 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 551 Temperature: 1.000000 Total energy: -362.829637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.829637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.284730 (E_RNA) where: Base-Base interactions energy: -239.543 where: short stacking energy: -104.026 Base-Backbone interact. energy: 0.577 local terms energy: -124.319481 where: bonds (distance) C4'-P energy: -24.998 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -23.598 flat angles P-C4'-P energy: -18.804 tors. eta vs tors. theta energy: -30.687 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 551 Temperature: 1.050000 Total energy: -344.725123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.725123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.338664 (E_RNA) where: Base-Base interactions energy: -236.199 where: short stacking energy: -100.912 Base-Backbone interact. energy: -1.431 local terms energy: -107.708515 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -21.918 flat angles P-C4'-P energy: -13.947 tors. eta vs tors. theta energy: -17.083 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 551 Temperature: 1.100000 Total energy: -320.099617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.099617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.808239 (E_RNA) where: Base-Base interactions energy: -219.815 where: short stacking energy: -94.745 Base-Backbone interact. energy: -0.544 local terms energy: -106.448702 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -19.997 flat angles P-C4'-P energy: -18.784 tors. eta vs tors. theta energy: -19.493 Dist. restrs. and SS energy: 6.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 551 Temperature: 1.150000 Total energy: -342.530359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.530359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.833554 (E_RNA) where: Base-Base interactions energy: -247.318 where: short stacking energy: -110.698 Base-Backbone interact. energy: -0.325 local terms energy: -97.425584 where: bonds (distance) C4'-P energy: -18.133 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -17.992 flat angles P-C4'-P energy: -15.679 tors. eta vs tors. theta energy: -22.165 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.235 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 551 Temperature: 1.200000 Total energy: -334.330326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.330326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.625776 (E_RNA) where: Base-Base interactions energy: -230.423 where: short stacking energy: -102.417 Base-Backbone interact. energy: -0.167 local terms energy: -104.035790 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -17.001 flat angles C4'-P-C4' energy: -23.559 flat angles P-C4'-P energy: -12.156 tors. eta vs tors. theta energy: -24.848 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 551 Temperature: 1.250000 Total energy: -331.855133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.855133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.060921 (E_RNA) where: Base-Base interactions energy: -232.884 where: short stacking energy: -101.302 Base-Backbone interact. energy: -1.360 local terms energy: -97.817157 where: bonds (distance) C4'-P energy: -13.817 bonds (distance) P-C4' energy: -21.935 flat angles C4'-P-C4' energy: -18.814 flat angles P-C4'-P energy: -18.590 tors. eta vs tors. theta energy: -24.662 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 551 Temperature: 1.300000 Total energy: -315.470596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.470596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.778140 (E_RNA) where: Base-Base interactions energy: -214.536 where: short stacking energy: -86.536 Base-Backbone interact. energy: 2.810 local terms energy: -104.052722 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -22.650 flat angles P-C4'-P energy: -13.872 tors. eta vs tors. theta energy: -17.703 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 551 Temperature: 1.350000 Total energy: -321.635570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.635570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.829890 (E_RNA) where: Base-Base interactions energy: -224.983 where: short stacking energy: -89.753 Base-Backbone interact. energy: -0.379 local terms energy: -96.467848 where: bonds (distance) C4'-P energy: -19.077 bonds (distance) P-C4' energy: -25.633 flat angles C4'-P-C4' energy: -21.038 flat angles P-C4'-P energy: -13.204 tors. eta vs tors. theta energy: -17.517 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 552 Temperature: 0.900000 Total energy: -404.518667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.518667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.956272 (E_RNA) where: Base-Base interactions energy: -286.528 where: short stacking energy: -126.212 Base-Backbone interact. energy: -0.212 local terms energy: -118.216153 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -25.151 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -29.389 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 552 Temperature: 0.950000 Total energy: -387.178609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.178609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.180689 (E_RNA) where: Base-Base interactions energy: -273.318 where: short stacking energy: -106.014 Base-Backbone interact. energy: -1.076 local terms energy: -112.786235 where: bonds (distance) C4'-P energy: -22.866 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -25.363 flat angles P-C4'-P energy: -15.935 tors. eta vs tors. theta energy: -21.270 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 552 Temperature: 1.000000 Total energy: -350.730695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.730695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.118372 (E_RNA) where: Base-Base interactions energy: -245.564 where: short stacking energy: -107.628 Base-Backbone interact. energy: -1.083 local terms energy: -104.471805 where: bonds (distance) C4'-P energy: -18.673 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -25.136 flat angles P-C4'-P energy: -12.683 tors. eta vs tors. theta energy: -21.851 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 552 Temperature: 1.050000 Total energy: -351.729725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.729725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.800296 (E_RNA) where: Base-Base interactions energy: -237.558 where: short stacking energy: -102.760 Base-Backbone interact. energy: 0.080 local terms energy: -114.322212 where: bonds (distance) C4'-P energy: -27.308 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -25.844 flat angles P-C4'-P energy: -14.768 tors. eta vs tors. theta energy: -24.014 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 552 Temperature: 1.100000 Total energy: -360.779022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.779022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.125975 (E_RNA) where: Base-Base interactions energy: -239.971 where: short stacking energy: -109.808 Base-Backbone interact. energy: -0.840 local terms energy: -123.299478 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -23.315 flat angles P-C4'-P energy: -15.748 tors. eta vs tors. theta energy: -30.235 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.985 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 552 Temperature: 1.150000 Total energy: -314.616304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.616304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.511521 (E_RNA) where: Base-Base interactions energy: -214.378 where: short stacking energy: -91.447 Base-Backbone interact. energy: -1.636 local terms energy: -105.496850 where: bonds (distance) C4'-P energy: -27.516 bonds (distance) P-C4' energy: -20.775 flat angles C4'-P-C4' energy: -24.277 flat angles P-C4'-P energy: -16.509 tors. eta vs tors. theta energy: -16.421 Dist. restrs. and SS energy: 6.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 552 Temperature: 1.200000 Total energy: -318.255977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.255977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.641815 (E_RNA) where: Base-Base interactions energy: -226.578 where: short stacking energy: -88.397 Base-Backbone interact. energy: -1.288 local terms energy: -90.776390 where: bonds (distance) C4'-P energy: -17.480 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -18.548 flat angles P-C4'-P energy: -13.382 tors. eta vs tors. theta energy: -17.447 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 552 Temperature: 1.250000 Total energy: -298.115393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.115393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.397991 (E_RNA) where: Base-Base interactions energy: -204.171 where: short stacking energy: -80.386 Base-Backbone interact. energy: -0.393 local terms energy: -93.834095 where: bonds (distance) C4'-P energy: -17.413 bonds (distance) P-C4' energy: -31.160 flat angles C4'-P-C4' energy: -15.862 flat angles P-C4'-P energy: -14.677 tors. eta vs tors. theta energy: -14.722 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 552 Temperature: 1.300000 Total energy: -338.992522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.992522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.155861 (E_RNA) where: Base-Base interactions energy: -228.335 where: short stacking energy: -97.804 Base-Backbone interact. energy: 1.268 local terms energy: -112.089614 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -19.958 flat angles C4'-P-C4' energy: -24.641 flat angles P-C4'-P energy: -20.258 tors. eta vs tors. theta energy: -22.964 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 552 Temperature: 1.350000 Total energy: -314.278239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.278239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.640290 (E_RNA) where: Base-Base interactions energy: -212.257 where: short stacking energy: -96.677 Base-Backbone interact. energy: -0.777 local terms energy: -101.606365 where: bonds (distance) C4'-P energy: -23.280 bonds (distance) P-C4' energy: -19.440 flat angles C4'-P-C4' energy: -25.908 flat angles P-C4'-P energy: -13.503 tors. eta vs tors. theta energy: -19.474 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 553 Temperature: 0.900000 Total energy: -412.413514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.413514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.588414 (E_RNA) where: Base-Base interactions energy: -273.145 where: short stacking energy: -114.904 Base-Backbone interact. energy: 0.214 local terms energy: -139.657358 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -32.028 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -32.704 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 553 Temperature: 0.950000 Total energy: -380.084530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.084530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.239784 (E_RNA) where: Base-Base interactions energy: -259.164 where: short stacking energy: -108.975 Base-Backbone interact. energy: -0.704 local terms energy: -120.371220 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -18.044 tors. eta vs tors. theta energy: -22.352 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 553 Temperature: 1.000000 Total energy: -366.500210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.500210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.723552 (E_RNA) where: Base-Base interactions energy: -244.847 where: short stacking energy: -105.267 Base-Backbone interact. energy: -2.198 local terms energy: -119.679028 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -26.698 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -24.942 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 553 Temperature: 1.050000 Total energy: -365.261151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.261151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.339805 (E_RNA) where: Base-Base interactions energy: -244.709 where: short stacking energy: -101.313 Base-Backbone interact. energy: -0.535 local terms energy: -121.778851 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -28.479 flat angles C4'-P-C4' energy: -26.243 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -27.062 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.683 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 553 Temperature: 1.100000 Total energy: -350.215086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.215086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.332875 (E_RNA) where: Base-Base interactions energy: -236.268 where: short stacking energy: -91.762 Base-Backbone interact. energy: -0.194 local terms energy: -113.871250 where: bonds (distance) C4'-P energy: -24.820 bonds (distance) P-C4' energy: -22.421 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -17.895 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 553 Temperature: 1.150000 Total energy: -319.225467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.225467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.452912 (E_RNA) where: Base-Base interactions energy: -219.743 where: short stacking energy: -79.694 Base-Backbone interact. energy: -1.033 local terms energy: -98.676605 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -32.492 flat angles C4'-P-C4' energy: -23.437 flat angles P-C4'-P energy: -11.204 tors. eta vs tors. theta energy: -10.074 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 553 Temperature: 1.200000 Total energy: -310.053254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.053254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.517793 (E_RNA) where: Base-Base interactions energy: -214.110 where: short stacking energy: -87.365 Base-Backbone interact. energy: -0.472 local terms energy: -101.936081 where: bonds (distance) C4'-P energy: -29.648 bonds (distance) P-C4' energy: -19.827 flat angles C4'-P-C4' energy: -23.472 flat angles P-C4'-P energy: -14.612 tors. eta vs tors. theta energy: -14.377 Dist. restrs. and SS energy: 6.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 553 Temperature: 1.250000 Total energy: -318.254103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.254103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.476410 (E_RNA) where: Base-Base interactions energy: -218.719 where: short stacking energy: -86.804 Base-Backbone interact. energy: 0.570 local terms energy: -100.327474 where: bonds (distance) C4'-P energy: -18.198 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -12.110 tors. eta vs tors. theta energy: -15.844 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 553 Temperature: 1.300000 Total energy: -286.914430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.914430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.180157 (E_RNA) where: Base-Base interactions energy: -193.719 where: short stacking energy: -67.685 Base-Backbone interact. energy: -0.448 local terms energy: -93.012491 where: bonds (distance) C4'-P energy: -18.961 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -9.978 tors. eta vs tors. theta energy: -13.285 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 553 Temperature: 1.350000 Total energy: -326.107479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.107479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.651328 (E_RNA) where: Base-Base interactions energy: -230.406 where: short stacking energy: -98.867 Base-Backbone interact. energy: 0.831 local terms energy: -97.076359 where: bonds (distance) C4'-P energy: -18.117 bonds (distance) P-C4' energy: -21.481 flat angles C4'-P-C4' energy: -22.342 flat angles P-C4'-P energy: -17.647 tors. eta vs tors. theta energy: -17.489 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 554 Temperature: 0.900000 Total energy: -405.957863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.957863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.167640 (E_RNA) where: Base-Base interactions energy: -270.372 where: short stacking energy: -115.658 Base-Backbone interact. energy: 0.422 local terms energy: -136.217062 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -28.281 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -30.759 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 554 Temperature: 0.950000 Total energy: -367.871077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.871077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.902470 (E_RNA) where: Base-Base interactions energy: -252.881 where: short stacking energy: -99.292 Base-Backbone interact. energy: -0.854 local terms energy: -114.167811 where: bonds (distance) C4'-P energy: -18.453 bonds (distance) P-C4' energy: -24.530 flat angles C4'-P-C4' energy: -27.589 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -21.619 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 554 Temperature: 1.000000 Total energy: -367.161083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.161083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.281447 (E_RNA) where: Base-Base interactions energy: -246.794 where: short stacking energy: -108.425 Base-Backbone interact. energy: -0.498 local terms energy: -121.257370 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -25.896 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.268 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 554 Temperature: 1.050000 Total energy: -357.565216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.565216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.838152 (E_RNA) where: Base-Base interactions energy: -239.727 where: short stacking energy: -95.501 Base-Backbone interact. energy: -0.252 local terms energy: -117.858851 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -31.414 flat angles C4'-P-C4' energy: -23.394 flat angles P-C4'-P energy: -18.183 tors. eta vs tors. theta energy: -20.517 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 554 Temperature: 1.100000 Total energy: -336.552545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.552545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.839953 (E_RNA) where: Base-Base interactions energy: -232.591 where: short stacking energy: -79.383 Base-Backbone interact. energy: -1.037 local terms energy: -103.211707 where: bonds (distance) C4'-P energy: -21.437 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -25.826 flat angles P-C4'-P energy: -12.897 tors. eta vs tors. theta energy: -13.679 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 554 Temperature: 1.150000 Total energy: -330.012873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.012873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.134278 (E_RNA) where: Base-Base interactions energy: -220.938 where: short stacking energy: -81.401 Base-Backbone interact. energy: -0.928 local terms energy: -108.267807 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -18.057 flat angles P-C4'-P energy: -20.883 tors. eta vs tors. theta energy: -19.396 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 554 Temperature: 1.200000 Total energy: -341.163543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.163543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.799347 (E_RNA) where: Base-Base interactions energy: -231.777 where: short stacking energy: -101.940 Base-Backbone interact. energy: 0.519 local terms energy: -110.540790 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -20.303 flat angles C4'-P-C4' energy: -26.456 flat angles P-C4'-P energy: -18.816 tors. eta vs tors. theta energy: -20.929 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 554 Temperature: 1.250000 Total energy: -290.533389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.533389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.994883 (E_RNA) where: Base-Base interactions energy: -193.323 where: short stacking energy: -81.222 Base-Backbone interact. energy: 0.790 local terms energy: -106.462237 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -20.689 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: -17.639 Dist. restrs. and SS energy: 8.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 554 Temperature: 1.300000 Total energy: -318.782785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.782785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.859335 (E_RNA) where: Base-Base interactions energy: -217.894 where: short stacking energy: -91.678 Base-Backbone interact. energy: -0.043 local terms energy: -100.921441 where: bonds (distance) C4'-P energy: -17.186 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -25.687 flat angles P-C4'-P energy: -13.449 tors. eta vs tors. theta energy: -21.084 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 554 Temperature: 1.350000 Total energy: -313.279998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.279998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.336586 (E_RNA) where: Base-Base interactions energy: -214.238 where: short stacking energy: -88.017 Base-Backbone interact. energy: -0.483 local terms energy: -98.615266 where: bonds (distance) C4'-P energy: -23.417 bonds (distance) P-C4' energy: -29.263 flat angles C4'-P-C4' energy: -19.129 flat angles P-C4'-P energy: -11.055 tors. eta vs tors. theta energy: -15.751 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 555 Temperature: 0.900000 Total energy: -412.752415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.752415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.851092 (E_RNA) where: Base-Base interactions energy: -290.210 where: short stacking energy: -129.918 Base-Backbone interact. energy: 3.238 local terms energy: -125.879034 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -26.973 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -28.877 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 555 Temperature: 0.950000 Total energy: -382.080664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.080664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.327392 (E_RNA) where: Base-Base interactions energy: -259.871 where: short stacking energy: -101.237 Base-Backbone interact. energy: -1.351 local terms energy: -121.105063 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -28.812 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -24.853 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 555 Temperature: 1.000000 Total energy: -375.999184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.999184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.118824 (E_RNA) where: Base-Base interactions energy: -253.131 where: short stacking energy: -115.403 Base-Backbone interact. energy: -0.899 local terms energy: -122.934632 where: bonds (distance) C4'-P energy: -26.563 bonds (distance) P-C4' energy: -29.260 flat angles C4'-P-C4' energy: -24.082 flat angles P-C4'-P energy: -14.870 tors. eta vs tors. theta energy: -28.160 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.846 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 555 Temperature: 1.050000 Total energy: -350.516803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.516803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.760639 (E_RNA) where: Base-Base interactions energy: -258.235 where: short stacking energy: -99.310 Base-Backbone interact. energy: 1.463 local terms energy: -93.988056 where: bonds (distance) C4'-P energy: -18.090 bonds (distance) P-C4' energy: -24.190 flat angles C4'-P-C4' energy: -24.155 flat angles P-C4'-P energy: -12.431 tors. eta vs tors. theta energy: -15.123 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 555 Temperature: 1.100000 Total energy: -363.359112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.359112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.379255 (E_RNA) where: Base-Base interactions energy: -243.667 where: short stacking energy: -99.012 Base-Backbone interact. energy: -1.662 local terms energy: -118.050627 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -27.161 flat angles P-C4'-P energy: -17.655 tors. eta vs tors. theta energy: -23.495 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 555 Temperature: 1.150000 Total energy: -346.964528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.964528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.262618 (E_RNA) where: Base-Base interactions energy: -240.502 where: short stacking energy: -105.899 Base-Backbone interact. energy: -0.479 local terms energy: -106.280749 where: bonds (distance) C4'-P energy: -24.556 bonds (distance) P-C4' energy: -25.203 flat angles C4'-P-C4' energy: -19.448 flat angles P-C4'-P energy: -16.589 tors. eta vs tors. theta energy: -20.484 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 555 Temperature: 1.200000 Total energy: -345.186977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.186977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.296146 (E_RNA) where: Base-Base interactions energy: -235.530 where: short stacking energy: -95.005 Base-Backbone interact. energy: -0.442 local terms energy: -109.323959 where: bonds (distance) C4'-P energy: -28.000 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -24.097 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -14.585 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 555 Temperature: 1.250000 Total energy: -322.424006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.424006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.630311 (E_RNA) where: Base-Base interactions energy: -229.774 where: short stacking energy: -102.590 Base-Backbone interact. energy: -0.168 local terms energy: -92.687772 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -19.405 flat angles C4'-P-C4' energy: -17.783 flat angles P-C4'-P energy: -10.456 tors. eta vs tors. theta energy: -21.600 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 555 Temperature: 1.300000 Total energy: -293.340917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.340917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.456696 (E_RNA) where: Base-Base interactions energy: -207.458 where: short stacking energy: -90.028 Base-Backbone interact. energy: -0.873 local terms energy: -93.125372 where: bonds (distance) C4'-P energy: -23.860 bonds (distance) P-C4' energy: -25.487 flat angles C4'-P-C4' energy: -16.973 flat angles P-C4'-P energy: -9.583 tors. eta vs tors. theta energy: -17.222 Dist. restrs. and SS energy: 8.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 555 Temperature: 1.350000 Total energy: -305.028440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.028440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.148141 (E_RNA) where: Base-Base interactions energy: -220.384 where: short stacking energy: -90.240 Base-Backbone interact. energy: -0.216 local terms energy: -84.548725 where: bonds (distance) C4'-P energy: -19.580 bonds (distance) P-C4' energy: -16.244 flat angles C4'-P-C4' energy: -21.730 flat angles P-C4'-P energy: -13.227 tors. eta vs tors. theta energy: -13.768 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 556 Temperature: 0.900000 Total energy: -409.960636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.960636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.082061 (E_RNA) where: Base-Base interactions energy: -283.662 where: short stacking energy: -124.030 Base-Backbone interact. energy: 0.274 local terms energy: -126.694456 where: bonds (distance) C4'-P energy: -26.812 bonds (distance) P-C4' energy: -22.885 flat angles C4'-P-C4' energy: -25.942 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -31.946 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 556 Temperature: 0.950000 Total energy: -375.009454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.009454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.063680 (E_RNA) where: Base-Base interactions energy: -255.259 where: short stacking energy: -105.075 Base-Backbone interact. energy: -1.434 local terms energy: -118.370138 where: bonds (distance) C4'-P energy: -22.010 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -25.462 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -24.252 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 556 Temperature: 1.000000 Total energy: -349.206852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.206852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.371890 (E_RNA) where: Base-Base interactions energy: -243.008 where: short stacking energy: -94.009 Base-Backbone interact. energy: -0.917 local terms energy: -105.446863 where: bonds (distance) C4'-P energy: -12.498 bonds (distance) P-C4' energy: -30.791 flat angles C4'-P-C4' energy: -19.746 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -21.525 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 556 Temperature: 1.050000 Total energy: -382.155073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.155073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.359867 (E_RNA) where: Base-Base interactions energy: -254.605 where: short stacking energy: -119.234 Base-Backbone interact. energy: 0.182 local terms energy: -128.432651 where: bonds (distance) C4'-P energy: -29.852 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -10.615 tors. eta vs tors. theta energy: -33.141 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 556 Temperature: 1.100000 Total energy: -358.007662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.007662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.178859 (E_RNA) where: Base-Base interactions energy: -247.646 where: short stacking energy: -113.168 Base-Backbone interact. energy: -0.803 local terms energy: -109.729276 where: bonds (distance) C4'-P energy: -16.180 bonds (distance) P-C4' energy: -21.562 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -20.458 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 556 Temperature: 1.150000 Total energy: -345.375453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.375453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.554666 (E_RNA) where: Base-Base interactions energy: -243.458 where: short stacking energy: -100.277 Base-Backbone interact. energy: -1.191 local terms energy: -100.906238 where: bonds (distance) C4'-P energy: -22.511 bonds (distance) P-C4' energy: -20.745 flat angles C4'-P-C4' energy: -19.569 flat angles P-C4'-P energy: -14.894 tors. eta vs tors. theta energy: -23.187 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 556 Temperature: 1.200000 Total energy: -329.034343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.034343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.447295 (E_RNA) where: Base-Base interactions energy: -217.233 where: short stacking energy: -101.664 Base-Backbone interact. energy: -0.564 local terms energy: -111.650587 where: bonds (distance) C4'-P energy: -19.546 bonds (distance) P-C4' energy: -21.049 flat angles C4'-P-C4' energy: -26.192 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -22.931 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 556 Temperature: 1.250000 Total energy: -330.101196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.101196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.757451 (E_RNA) where: Base-Base interactions energy: -230.391 where: short stacking energy: -99.480 Base-Backbone interact. energy: -0.980 local terms energy: -99.386495 where: bonds (distance) C4'-P energy: -16.241 bonds (distance) P-C4' energy: -27.816 flat angles C4'-P-C4' energy: -22.459 flat angles P-C4'-P energy: -15.856 tors. eta vs tors. theta energy: -17.014 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 556 Temperature: 1.300000 Total energy: -283.398222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.398222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.040263 (E_RNA) where: Base-Base interactions energy: -197.277 where: short stacking energy: -86.589 Base-Backbone interact. energy: -0.985 local terms energy: -93.777778 where: bonds (distance) C4'-P energy: -17.714 bonds (distance) P-C4' energy: -19.512 flat angles C4'-P-C4' energy: -21.135 flat angles P-C4'-P energy: -15.965 tors. eta vs tors. theta energy: -19.452 Dist. restrs. and SS energy: 8.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 556 Temperature: 1.350000 Total energy: -303.390619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.390619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.716060 (E_RNA) where: Base-Base interactions energy: -205.780 where: short stacking energy: -82.683 Base-Backbone interact. energy: -0.834 local terms energy: -97.101606 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -15.330 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -11.709 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 557 Temperature: 0.900000 Total energy: -401.069850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.069850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.224318 (E_RNA) where: Base-Base interactions energy: -280.180 where: short stacking energy: -120.225 Base-Backbone interact. energy: -0.856 local terms energy: -120.188523 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -22.952 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -27.447 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 557 Temperature: 0.950000 Total energy: -378.089212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.089212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.132397 (E_RNA) where: Base-Base interactions energy: -264.972 where: short stacking energy: -96.221 Base-Backbone interact. energy: 0.335 local terms energy: -113.495308 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -20.921 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -19.376 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 557 Temperature: 1.000000 Total energy: -370.989759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.989759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.538360 (E_RNA) where: Base-Base interactions energy: -248.910 where: short stacking energy: -107.010 Base-Backbone interact. energy: -0.592 local terms energy: -122.035742 where: bonds (distance) C4'-P energy: -24.854 bonds (distance) P-C4' energy: -23.988 flat angles C4'-P-C4' energy: -26.770 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -26.550 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 557 Temperature: 1.050000 Total energy: -364.925848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.925848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.928875 (E_RNA) where: Base-Base interactions energy: -253.249 where: short stacking energy: -107.787 Base-Backbone interact. energy: -0.217 local terms energy: -111.852277 where: bonds (distance) C4'-P energy: -18.654 bonds (distance) P-C4' energy: -28.496 flat angles C4'-P-C4' energy: -24.466 flat angles P-C4'-P energy: -16.694 tors. eta vs tors. theta energy: -23.542 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 557 Temperature: 1.100000 Total energy: -357.597644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.597644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.843836 (E_RNA) where: Base-Base interactions energy: -242.277 where: short stacking energy: -109.030 Base-Backbone interact. energy: 0.242 local terms energy: -115.809420 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -24.482 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: -23.006 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 557 Temperature: 1.150000 Total energy: -351.510749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.510749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.588007 (E_RNA) where: Base-Base interactions energy: -249.936 where: short stacking energy: -105.372 Base-Backbone interact. energy: -1.367 local terms energy: -100.285869 where: bonds (distance) C4'-P energy: -17.016 bonds (distance) P-C4' energy: -19.816 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -15.412 tors. eta vs tors. theta energy: -20.714 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 557 Temperature: 1.200000 Total energy: -346.981448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.981448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.190919 (E_RNA) where: Base-Base interactions energy: -239.286 where: short stacking energy: -93.846 Base-Backbone interact. energy: -0.930 local terms energy: -106.974511 where: bonds (distance) C4'-P energy: -22.328 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -18.897 flat angles P-C4'-P energy: -18.756 tors. eta vs tors. theta energy: -21.832 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 557 Temperature: 1.250000 Total energy: -305.304448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.304448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.444649 (E_RNA) where: Base-Base interactions energy: -206.699 where: short stacking energy: -93.988 Base-Backbone interact. energy: -0.559 local terms energy: -105.187181 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -25.087 flat angles P-C4'-P energy: -20.388 tors. eta vs tors. theta energy: -16.607 Dist. restrs. and SS energy: 7.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 557 Temperature: 1.300000 Total energy: -312.381315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.381315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.762964 (E_RNA) where: Base-Base interactions energy: -209.521 where: short stacking energy: -78.722 Base-Backbone interact. energy: -0.522 local terms energy: -102.719928 where: bonds (distance) C4'-P energy: -18.507 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -21.732 flat angles P-C4'-P energy: -15.992 tors. eta vs tors. theta energy: -20.535 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 557 Temperature: 1.350000 Total energy: -284.220278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.220278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.077819 (E_RNA) where: Base-Base interactions energy: -201.532 where: short stacking energy: -84.041 Base-Backbone interact. energy: -0.888 local terms energy: -86.657608 where: bonds (distance) C4'-P energy: -20.812 bonds (distance) P-C4' energy: -16.304 flat angles C4'-P-C4' energy: -21.325 flat angles P-C4'-P energy: -12.504 tors. eta vs tors. theta energy: -15.712 Dist. restrs. and SS energy: 4.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 558 Temperature: 0.900000 Total energy: -397.364064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.364064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.539513 (E_RNA) where: Base-Base interactions energy: -279.448 where: short stacking energy: -119.463 Base-Backbone interact. energy: -1.126 local terms energy: -116.966052 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -27.542 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -24.711 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 558 Temperature: 0.950000 Total energy: -374.985381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.985381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.189907 (E_RNA) where: Base-Base interactions energy: -254.845 where: short stacking energy: -100.434 Base-Backbone interact. energy: 0.336 local terms energy: -120.680307 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -20.265 tors. eta vs tors. theta energy: -22.440 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 558 Temperature: 1.000000 Total energy: -371.565537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.565537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.585856 (E_RNA) where: Base-Base interactions energy: -250.077 where: short stacking energy: -96.970 Base-Backbone interact. energy: -0.468 local terms energy: -121.041117 where: bonds (distance) C4'-P energy: -25.661 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -26.003 flat angles P-C4'-P energy: -19.468 tors. eta vs tors. theta energy: -22.613 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 558 Temperature: 1.050000 Total energy: -342.726259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.726259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.794448 (E_RNA) where: Base-Base interactions energy: -243.339 where: short stacking energy: -100.786 Base-Backbone interact. energy: -0.604 local terms energy: -99.466869 where: bonds (distance) C4'-P energy: -10.254 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -21.847 flat angles P-C4'-P energy: -18.265 tors. eta vs tors. theta energy: -24.404 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.615 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 558 Temperature: 1.100000 Total energy: -335.856991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.856991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.090794 (E_RNA) where: Base-Base interactions energy: -235.987 where: short stacking energy: -94.560 Base-Backbone interact. energy: -0.999 local terms energy: -99.104162 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -22.193 flat angles C4'-P-C4' energy: -23.701 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -14.847 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 558 Temperature: 1.150000 Total energy: -344.488496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.488496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.749883 (E_RNA) where: Base-Base interactions energy: -238.090 where: short stacking energy: -109.865 Base-Backbone interact. energy: 2.270 local terms energy: -108.930606 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -17.883 flat angles C4'-P-C4' energy: -25.249 flat angles P-C4'-P energy: -16.152 tors. eta vs tors. theta energy: -22.732 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 558 Temperature: 1.200000 Total energy: -343.774273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.774273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.859221 (E_RNA) where: Base-Base interactions energy: -238.453 where: short stacking energy: -91.150 Base-Backbone interact. energy: -0.626 local terms energy: -104.780663 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -22.467 flat angles C4'-P-C4' energy: -25.268 flat angles P-C4'-P energy: -12.548 tors. eta vs tors. theta energy: -16.847 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 558 Temperature: 1.250000 Total energy: -313.811143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.811143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.272977 (E_RNA) where: Base-Base interactions energy: -229.719 where: short stacking energy: -101.591 Base-Backbone interact. energy: -1.029 local terms energy: -90.536606 where: bonds (distance) C4'-P energy: -14.208 bonds (distance) P-C4' energy: -9.888 flat angles C4'-P-C4' energy: -24.487 flat angles P-C4'-P energy: -16.220 tors. eta vs tors. theta energy: -25.734 Dist. restrs. and SS energy: 6.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.011 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 558 Temperature: 1.300000 Total energy: -321.913783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.913783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.266398 (E_RNA) where: Base-Base interactions energy: -229.123 where: short stacking energy: -91.401 Base-Backbone interact. energy: -0.575 local terms energy: -92.568207 where: bonds (distance) C4'-P energy: -20.458 bonds (distance) P-C4' energy: -17.243 flat angles C4'-P-C4' energy: -25.903 flat angles P-C4'-P energy: -10.931 tors. eta vs tors. theta energy: -18.034 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 558 Temperature: 1.350000 Total energy: -266.975795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.975795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.990618 (E_RNA) where: Base-Base interactions energy: -189.860 where: short stacking energy: -74.955 Base-Backbone interact. energy: -1.327 local terms energy: -75.803034 where: bonds (distance) C4'-P energy: -20.061 bonds (distance) P-C4' energy: -20.727 flat angles C4'-P-C4' energy: -15.815 flat angles P-C4'-P energy: -8.948 tors. eta vs tors. theta energy: -10.251 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 559 Temperature: 0.900000 Total energy: -408.387105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.387105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.440837 (E_RNA) where: Base-Base interactions energy: -278.875 where: short stacking energy: -118.976 Base-Backbone interact. energy: -0.204 local terms energy: -129.361485 where: bonds (distance) C4'-P energy: -20.022 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -28.328 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: -31.974 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 559 Temperature: 0.950000 Total energy: -399.187456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.187456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.264572 (E_RNA) where: Base-Base interactions energy: -269.268 where: short stacking energy: -117.274 Base-Backbone interact. energy: -0.690 local terms energy: -129.306440 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -18.563 tors. eta vs tors. theta energy: -31.799 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 559 Temperature: 1.000000 Total energy: -338.990597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.990597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.062544 (E_RNA) where: Base-Base interactions energy: -229.467 where: short stacking energy: -93.788 Base-Backbone interact. energy: -0.788 local terms energy: -108.807011 where: bonds (distance) C4'-P energy: -21.021 bonds (distance) P-C4' energy: -27.672 flat angles C4'-P-C4' energy: -23.268 flat angles P-C4'-P energy: -16.781 tors. eta vs tors. theta energy: -20.065 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 559 Temperature: 1.050000 Total energy: -349.470088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.470088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.862122 (E_RNA) where: Base-Base interactions energy: -237.042 where: short stacking energy: -95.980 Base-Backbone interact. energy: -0.873 local terms energy: -111.947453 where: bonds (distance) C4'-P energy: -25.843 bonds (distance) P-C4' energy: -25.186 flat angles C4'-P-C4' energy: -26.533 flat angles P-C4'-P energy: -17.784 tors. eta vs tors. theta energy: -16.601 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 559 Temperature: 1.100000 Total energy: -339.982896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.982896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.994457 (E_RNA) where: Base-Base interactions energy: -230.811 where: short stacking energy: -100.335 Base-Backbone interact. energy: -1.058 local terms energy: -108.779162 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -21.637 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: -19.041 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 559 Temperature: 1.150000 Total energy: -341.675973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.675973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.753827 (E_RNA) where: Base-Base interactions energy: -242.372 where: short stacking energy: -104.288 Base-Backbone interact. energy: 0.687 local terms energy: -100.068502 where: bonds (distance) C4'-P energy: -14.584 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -25.837 flat angles P-C4'-P energy: -10.348 tors. eta vs tors. theta energy: -23.281 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 559 Temperature: 1.200000 Total energy: -328.601552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.601552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.858148 (E_RNA) where: Base-Base interactions energy: -224.948 where: short stacking energy: -96.700 Base-Backbone interact. energy: -0.656 local terms energy: -103.253996 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -23.324 flat angles C4'-P-C4' energy: -20.741 flat angles P-C4'-P energy: -16.886 tors. eta vs tors. theta energy: -19.661 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 559 Temperature: 1.250000 Total energy: -352.071733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.071733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.448385 (E_RNA) where: Base-Base interactions energy: -238.338 where: short stacking energy: -105.338 Base-Backbone interact. energy: -0.263 local terms energy: -113.847979 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -21.923 flat angles C4'-P-C4' energy: -24.732 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -22.873 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 559 Temperature: 1.300000 Total energy: -304.185924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.185924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.284357 (E_RNA) where: Base-Base interactions energy: -211.461 where: short stacking energy: -86.663 Base-Backbone interact. energy: -1.150 local terms energy: -99.674064 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -19.310 flat angles C4'-P-C4' energy: -23.388 flat angles P-C4'-P energy: -14.543 tors. eta vs tors. theta energy: -20.430 Dist. restrs. and SS energy: 8.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 559 Temperature: 1.350000 Total energy: -288.687358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.687358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.471354 (E_RNA) where: Base-Base interactions energy: -201.252 where: short stacking energy: -79.562 Base-Backbone interact. energy: 0.332 local terms energy: -88.551628 where: bonds (distance) C4'-P energy: -17.665 bonds (distance) P-C4' energy: -17.628 flat angles C4'-P-C4' energy: -25.250 flat angles P-C4'-P energy: -15.717 tors. eta vs tors. theta energy: -12.292 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 560 Temperature: 0.900000 Total energy: -390.210576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.210576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.265090 (E_RNA) where: Base-Base interactions energy: -261.557 where: short stacking energy: -107.809 Base-Backbone interact. energy: -0.210 local terms energy: -128.497824 where: bonds (distance) C4'-P energy: -22.718 bonds (distance) P-C4' energy: -27.565 flat angles C4'-P-C4' energy: -27.120 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -29.547 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 560 Temperature: 0.950000 Total energy: -396.764226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.764226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.913608 (E_RNA) where: Base-Base interactions energy: -267.739 where: short stacking energy: -114.931 Base-Backbone interact. energy: -1.259 local terms energy: -127.915977 where: bonds (distance) C4'-P energy: -25.102 bonds (distance) P-C4' energy: -29.750 flat angles C4'-P-C4' energy: -24.275 flat angles P-C4'-P energy: -19.531 tors. eta vs tors. theta energy: -29.258 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 560 Temperature: 1.000000 Total energy: -376.123048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.123048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.138026 (E_RNA) where: Base-Base interactions energy: -264.408 where: short stacking energy: -112.932 Base-Backbone interact. energy: -0.951 local terms energy: -110.779223 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -20.587 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: -21.596 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 560 Temperature: 1.050000 Total energy: -352.453995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.453995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.519322 (E_RNA) where: Base-Base interactions energy: -242.598 where: short stacking energy: -95.459 Base-Backbone interact. energy: 5.413 local terms energy: -115.334953 where: bonds (distance) C4'-P energy: -25.901 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -24.169 flat angles P-C4'-P energy: -16.764 tors. eta vs tors. theta energy: -19.521 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 560 Temperature: 1.100000 Total energy: -350.010803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.010803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.010803 (E_RNA) where: Base-Base interactions energy: -239.357 where: short stacking energy: -113.217 Base-Backbone interact. energy: -0.100 local terms energy: -110.553584 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -22.969 flat angles C4'-P-C4' energy: -25.373 flat angles P-C4'-P energy: -15.417 tors. eta vs tors. theta energy: -25.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 560 Temperature: 1.150000 Total energy: -327.388034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.388034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.528928 (E_RNA) where: Base-Base interactions energy: -225.442 where: short stacking energy: -91.752 Base-Backbone interact. energy: 0.522 local terms energy: -102.608731 where: bonds (distance) C4'-P energy: -19.943 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -25.147 flat angles P-C4'-P energy: -14.755 tors. eta vs tors. theta energy: -18.705 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 560 Temperature: 1.200000 Total energy: -331.828413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.828413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.850891 (E_RNA) where: Base-Base interactions energy: -220.836 where: short stacking energy: -82.793 Base-Backbone interact. energy: -0.321 local terms energy: -110.693908 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -27.572 flat angles C4'-P-C4' energy: -22.237 flat angles P-C4'-P energy: -15.419 tors. eta vs tors. theta energy: -17.228 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 560 Temperature: 1.250000 Total energy: -322.358539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.358539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.389137 (E_RNA) where: Base-Base interactions energy: -229.939 where: short stacking energy: -96.559 Base-Backbone interact. energy: -0.726 local terms energy: -91.723903 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -19.039 flat angles P-C4'-P energy: -11.631 tors. eta vs tors. theta energy: -13.466 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 560 Temperature: 1.300000 Total energy: -287.893329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.893329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.424703 (E_RNA) where: Base-Base interactions energy: -205.661 where: short stacking energy: -77.669 Base-Backbone interact. energy: -0.552 local terms energy: -82.211211 where: bonds (distance) C4'-P energy: -14.535 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -18.783 flat angles P-C4'-P energy: -11.525 tors. eta vs tors. theta energy: -9.310 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 560 Temperature: 1.350000 Total energy: -281.457759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.457759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.438560 (E_RNA) where: Base-Base interactions energy: -194.636 where: short stacking energy: -84.948 Base-Backbone interact. energy: -0.959 local terms energy: -94.843076 where: bonds (distance) C4'-P energy: -21.107 bonds (distance) P-C4' energy: -18.758 flat angles C4'-P-C4' energy: -18.208 flat angles P-C4'-P energy: -12.984 tors. eta vs tors. theta energy: -23.786 Dist. restrs. and SS energy: 8.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 561 Temperature: 0.900000 Total energy: -392.274419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.274419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.678056 (E_RNA) where: Base-Base interactions energy: -263.417 where: short stacking energy: -109.186 Base-Backbone interact. energy: -0.522 local terms energy: -128.738275 where: bonds (distance) C4'-P energy: -29.908 bonds (distance) P-C4' energy: -28.887 flat angles C4'-P-C4' energy: -25.965 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -24.783 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 561 Temperature: 0.950000 Total energy: -392.373296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.373296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.564998 (E_RNA) where: Base-Base interactions energy: -270.723 where: short stacking energy: -117.594 Base-Backbone interact. energy: -1.037 local terms energy: -120.805668 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -24.702 flat angles C4'-P-C4' energy: -20.583 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -30.977 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 561 Temperature: 1.000000 Total energy: -372.497375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.497375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.900395 (E_RNA) where: Base-Base interactions energy: -260.671 where: short stacking energy: -112.196 Base-Backbone interact. energy: -1.774 local terms energy: -110.455021 where: bonds (distance) C4'-P energy: -27.156 bonds (distance) P-C4' energy: -19.780 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -16.052 tors. eta vs tors. theta energy: -20.650 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 561 Temperature: 1.050000 Total energy: -345.992060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.992060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.038632 (E_RNA) where: Base-Base interactions energy: -238.794 where: short stacking energy: -99.726 Base-Backbone interact. energy: 5.975 local terms energy: -113.220096 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -23.526 flat angles P-C4'-P energy: -13.600 tors. eta vs tors. theta energy: -23.166 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 561 Temperature: 1.100000 Total energy: -323.877042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.877042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.275596 (E_RNA) where: Base-Base interactions energy: -229.382 where: short stacking energy: -83.705 Base-Backbone interact. energy: 1.053 local terms energy: -95.946959 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -22.763 flat angles C4'-P-C4' energy: -20.341 flat angles P-C4'-P energy: -12.809 tors. eta vs tors. theta energy: -16.937 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 561 Temperature: 1.150000 Total energy: -326.058957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.058957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.392309 (E_RNA) where: Base-Base interactions energy: -222.322 where: short stacking energy: -92.509 Base-Backbone interact. energy: -1.248 local terms energy: -102.962077 where: bonds (distance) C4'-P energy: -18.816 bonds (distance) P-C4' energy: -28.676 flat angles C4'-P-C4' energy: -19.234 flat angles P-C4'-P energy: -13.602 tors. eta vs tors. theta energy: -22.635 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 561 Temperature: 1.200000 Total energy: -320.472917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.472917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.744426 (E_RNA) where: Base-Base interactions energy: -220.117 where: short stacking energy: -89.133 Base-Backbone interact. energy: -0.196 local terms energy: -100.431571 where: bonds (distance) C4'-P energy: -21.923 bonds (distance) P-C4' energy: -21.017 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -12.730 tors. eta vs tors. theta energy: -16.031 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 561 Temperature: 1.250000 Total energy: -294.798999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.798999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.453614 (E_RNA) where: Base-Base interactions energy: -208.389 where: short stacking energy: -81.112 Base-Backbone interact. energy: -0.405 local terms energy: -86.658946 where: bonds (distance) C4'-P energy: -19.587 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -19.133 flat angles P-C4'-P energy: -7.650 tors. eta vs tors. theta energy: -16.362 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 561 Temperature: 1.300000 Total energy: -309.329982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.329982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.461194 (E_RNA) where: Base-Base interactions energy: -213.925 where: short stacking energy: -87.453 Base-Backbone interact. energy: -0.225 local terms energy: -95.311145 where: bonds (distance) C4'-P energy: -23.889 bonds (distance) P-C4' energy: -23.118 flat angles C4'-P-C4' energy: -16.900 flat angles P-C4'-P energy: -8.564 tors. eta vs tors. theta energy: -22.841 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 561 Temperature: 1.350000 Total energy: -280.103164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.103164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.476865 (E_RNA) where: Base-Base interactions energy: -196.061 where: short stacking energy: -78.900 Base-Backbone interact. energy: 0.553 local terms energy: -91.969160 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -20.427 flat angles C4'-P-C4' energy: -21.772 flat angles P-C4'-P energy: -14.087 tors. eta vs tors. theta energy: -16.157 Dist. restrs. and SS energy: 7.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 562 Temperature: 0.900000 Total energy: -407.033180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.033180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.056083 (E_RNA) where: Base-Base interactions energy: -284.122 where: short stacking energy: -119.683 Base-Backbone interact. energy: -2.307 local terms energy: -120.627616 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -27.314 flat angles P-C4'-P energy: -17.032 tors. eta vs tors. theta energy: -25.244 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 562 Temperature: 0.950000 Total energy: -384.502002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.502002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.711721 (E_RNA) where: Base-Base interactions energy: -260.262 where: short stacking energy: -108.793 Base-Backbone interact. energy: -0.646 local terms energy: -123.803159 where: bonds (distance) C4'-P energy: -23.815 bonds (distance) P-C4' energy: -27.851 flat angles C4'-P-C4' energy: -24.915 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -26.764 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 562 Temperature: 1.000000 Total energy: -350.818885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.818885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.877797 (E_RNA) where: Base-Base interactions energy: -238.867 where: short stacking energy: -100.102 Base-Backbone interact. energy: 0.311 local terms energy: -112.322481 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -24.601 flat angles P-C4'-P energy: -12.184 tors. eta vs tors. theta energy: -23.117 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 562 Temperature: 1.050000 Total energy: -349.837334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.837334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.178590 (E_RNA) where: Base-Base interactions energy: -256.170 where: short stacking energy: -105.478 Base-Backbone interact. energy: -0.690 local terms energy: -93.319065 where: bonds (distance) C4'-P energy: -17.806 bonds (distance) P-C4' energy: -21.712 flat angles C4'-P-C4' energy: -25.050 flat angles P-C4'-P energy: -8.837 tors. eta vs tors. theta energy: -19.913 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 562 Temperature: 1.100000 Total energy: -357.638232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.638232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.797179 (E_RNA) where: Base-Base interactions energy: -241.203 where: short stacking energy: -104.707 Base-Backbone interact. energy: -1.406 local terms energy: -115.187987 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -24.582 flat angles P-C4'-P energy: -13.513 tors. eta vs tors. theta energy: -26.238 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 562 Temperature: 1.150000 Total energy: -330.051032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.051032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.070025 (E_RNA) where: Base-Base interactions energy: -229.737 where: short stacking energy: -88.860 Base-Backbone interact. energy: -1.239 local terms energy: -99.094054 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -20.449 flat angles P-C4'-P energy: -14.359 tors. eta vs tors. theta energy: -13.171 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 562 Temperature: 1.200000 Total energy: -333.259272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.259272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.565364 (E_RNA) where: Base-Base interactions energy: -230.264 where: short stacking energy: -103.330 Base-Backbone interact. energy: -0.513 local terms energy: -102.788230 where: bonds (distance) C4'-P energy: -20.683 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -20.643 flat angles P-C4'-P energy: -12.360 tors. eta vs tors. theta energy: -22.069 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 562 Temperature: 1.250000 Total energy: -328.316938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.316938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.971132 (E_RNA) where: Base-Base interactions energy: -221.328 where: short stacking energy: -96.113 Base-Backbone interact. energy: -0.901 local terms energy: -106.742390 where: bonds (distance) C4'-P energy: -21.305 bonds (distance) P-C4' energy: -23.734 flat angles C4'-P-C4' energy: -22.422 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -21.632 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 562 Temperature: 1.300000 Total energy: -300.538670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.538670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.164898 (E_RNA) where: Base-Base interactions energy: -200.136 where: short stacking energy: -85.738 Base-Backbone interact. energy: -1.155 local terms energy: -104.874200 where: bonds (distance) C4'-P energy: -18.491 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -24.584 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -17.020 Dist. restrs. and SS energy: 5.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 562 Temperature: 1.350000 Total energy: -305.598010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.598010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.340975 (E_RNA) where: Base-Base interactions energy: -215.468 where: short stacking energy: -90.507 Base-Backbone interact. energy: -1.089 local terms energy: -89.784363 where: bonds (distance) C4'-P energy: -19.276 bonds (distance) P-C4' energy: -19.446 flat angles C4'-P-C4' energy: -18.964 flat angles P-C4'-P energy: -13.942 tors. eta vs tors. theta energy: -18.157 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 563 Temperature: 0.900000 Total energy: -412.013652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.013652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.194306 (E_RNA) where: Base-Base interactions energy: -277.000 where: short stacking energy: -122.333 Base-Backbone interact. energy: -1.715 local terms energy: -133.479295 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -33.103 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 563 Temperature: 0.950000 Total energy: -397.573984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.573984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.928943 (E_RNA) where: Base-Base interactions energy: -265.947 where: short stacking energy: -117.714 Base-Backbone interact. energy: -0.968 local terms energy: -131.013880 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -27.094 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -16.655 tors. eta vs tors. theta energy: -33.469 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 563 Temperature: 1.000000 Total energy: -347.333944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.333944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.535686 (E_RNA) where: Base-Base interactions energy: -234.002 where: short stacking energy: -100.308 Base-Backbone interact. energy: -0.330 local terms energy: -113.203838 where: bonds (distance) C4'-P energy: -17.937 bonds (distance) P-C4' energy: -25.918 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -19.209 tors. eta vs tors. theta energy: -19.770 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 563 Temperature: 1.050000 Total energy: -355.473622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.473622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.637918 (E_RNA) where: Base-Base interactions energy: -246.644 where: short stacking energy: -100.785 Base-Backbone interact. energy: -1.146 local terms energy: -107.848090 where: bonds (distance) C4'-P energy: -21.586 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -20.484 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -20.125 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 563 Temperature: 1.100000 Total energy: -339.735525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.735525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.849988 (E_RNA) where: Base-Base interactions energy: -234.694 where: short stacking energy: -94.996 Base-Backbone interact. energy: 0.502 local terms energy: -105.658686 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -27.676 flat angles P-C4'-P energy: -15.442 tors. eta vs tors. theta energy: -14.943 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 563 Temperature: 1.150000 Total energy: -340.816445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.816445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.917117 (E_RNA) where: Base-Base interactions energy: -232.870 where: short stacking energy: -93.225 Base-Backbone interact. energy: -0.625 local terms energy: -107.421567 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -24.908 flat angles P-C4'-P energy: -13.911 tors. eta vs tors. theta energy: -16.006 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 563 Temperature: 1.200000 Total energy: -322.577279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.577279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.759716 (E_RNA) where: Base-Base interactions energy: -231.354 where: short stacking energy: -77.146 Base-Backbone interact. energy: 0.294 local terms energy: -91.699794 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -16.515 flat angles C4'-P-C4' energy: -22.712 flat angles P-C4'-P energy: -15.665 tors. eta vs tors. theta energy: -10.832 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 563 Temperature: 1.250000 Total energy: -299.350638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.350638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.496854 (E_RNA) where: Base-Base interactions energy: -209.428 where: short stacking energy: -93.521 Base-Backbone interact. energy: -0.360 local terms energy: -94.709162 where: bonds (distance) C4'-P energy: -20.622 bonds (distance) P-C4' energy: -19.499 flat angles C4'-P-C4' energy: -22.574 flat angles P-C4'-P energy: -12.950 tors. eta vs tors. theta energy: -19.063 Dist. restrs. and SS energy: 5.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 563 Temperature: 1.300000 Total energy: -301.297294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.297294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.647508 (E_RNA) where: Base-Base interactions energy: -205.001 where: short stacking energy: -80.868 Base-Backbone interact. energy: -0.389 local terms energy: -96.257431 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -18.992 flat angles C4'-P-C4' energy: -23.329 flat angles P-C4'-P energy: -14.526 tors. eta vs tors. theta energy: -15.598 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 563 Temperature: 1.350000 Total energy: -291.478598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.478598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.632998 (E_RNA) where: Base-Base interactions energy: -194.047 where: short stacking energy: -86.761 Base-Backbone interact. energy: -1.502 local terms energy: -97.084398 where: bonds (distance) C4'-P energy: -18.506 bonds (distance) P-C4' energy: -20.564 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -11.729 tors. eta vs tors. theta energy: -17.579 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 564 Temperature: 0.900000 Total energy: -419.758466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.758466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.799753 (E_RNA) where: Base-Base interactions energy: -285.163 where: short stacking energy: -128.907 Base-Backbone interact. energy: -2.228 local terms energy: -132.409508 where: bonds (distance) C4'-P energy: -28.162 bonds (distance) P-C4' energy: -27.408 flat angles C4'-P-C4' energy: -23.007 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -32.642 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 564 Temperature: 0.950000 Total energy: -390.703393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.703393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.706855 (E_RNA) where: Base-Base interactions energy: -267.831 where: short stacking energy: -115.783 Base-Backbone interact. energy: -1.236 local terms energy: -121.640523 where: bonds (distance) C4'-P energy: -15.796 bonds (distance) P-C4' energy: -24.524 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -32.675 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 564 Temperature: 1.000000 Total energy: -368.569075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.569075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.044704 (E_RNA) where: Base-Base interactions energy: -247.187 where: short stacking energy: -100.242 Base-Backbone interact. energy: -2.092 local terms energy: -119.765581 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -31.369 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -15.818 tors. eta vs tors. theta energy: -22.341 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 564 Temperature: 1.050000 Total energy: -341.223424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.223424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.494020 (E_RNA) where: Base-Base interactions energy: -230.830 where: short stacking energy: -98.413 Base-Backbone interact. energy: -0.641 local terms energy: -110.023524 where: bonds (distance) C4'-P energy: -24.353 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -20.853 flat angles P-C4'-P energy: -16.910 tors. eta vs tors. theta energy: -20.504 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 564 Temperature: 1.100000 Total energy: -352.830955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.830955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.841789 (E_RNA) where: Base-Base interactions energy: -248.101 where: short stacking energy: -103.364 Base-Backbone interact. energy: -0.634 local terms energy: -104.106233 where: bonds (distance) C4'-P energy: -14.674 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -23.762 flat angles P-C4'-P energy: -17.748 tors. eta vs tors. theta energy: -21.659 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 564 Temperature: 1.150000 Total energy: -351.353235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.353235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.417912 (E_RNA) where: Base-Base interactions energy: -240.633 where: short stacking energy: -99.286 Base-Backbone interact. energy: -1.509 local terms energy: -110.343935 where: bonds (distance) C4'-P energy: -21.550 bonds (distance) P-C4' energy: -19.541 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -16.313 tors. eta vs tors. theta energy: -21.922 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.068 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 564 Temperature: 1.200000 Total energy: -320.348221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.348221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.356244 (E_RNA) where: Base-Base interactions energy: -219.466 where: short stacking energy: -91.843 Base-Backbone interact. energy: -0.172 local terms energy: -106.717721 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -25.365 flat angles P-C4'-P energy: -17.095 tors. eta vs tors. theta energy: -14.212 Dist. restrs. and SS energy: 6.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 564 Temperature: 1.250000 Total energy: -324.760527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.760527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.857596 (E_RNA) where: Base-Base interactions energy: -226.698 where: short stacking energy: -79.815 Base-Backbone interact. energy: -1.713 local terms energy: -96.446581 where: bonds (distance) C4'-P energy: -24.568 bonds (distance) P-C4' energy: -21.782 flat angles C4'-P-C4' energy: -20.163 flat angles P-C4'-P energy: -18.841 tors. eta vs tors. theta energy: -11.092 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 564 Temperature: 1.300000 Total energy: -293.941201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.941201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.044508 (E_RNA) where: Base-Base interactions energy: -197.514 where: short stacking energy: -74.476 Base-Backbone interact. energy: 0.506 local terms energy: -97.036300 where: bonds (distance) C4'-P energy: -22.746 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -22.783 flat angles P-C4'-P energy: -9.981 tors. eta vs tors. theta energy: -12.729 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 564 Temperature: 1.350000 Total energy: -296.120157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.120157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.496680 (E_RNA) where: Base-Base interactions energy: -206.931 where: short stacking energy: -83.722 Base-Backbone interact. energy: -0.209 local terms energy: -89.356646 where: bonds (distance) C4'-P energy: -22.647 bonds (distance) P-C4' energy: -21.097 flat angles C4'-P-C4' energy: -19.520 flat angles P-C4'-P energy: -13.623 tors. eta vs tors. theta energy: -12.470 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 565 Temperature: 0.900000 Total energy: -423.343422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.343422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.409900 (E_RNA) where: Base-Base interactions energy: -287.771 where: short stacking energy: -125.008 Base-Backbone interact. energy: -1.709 local terms energy: -133.929028 where: bonds (distance) C4'-P energy: -26.174 bonds (distance) P-C4' energy: -28.382 flat angles C4'-P-C4' energy: -25.182 flat angles P-C4'-P energy: -17.357 tors. eta vs tors. theta energy: -36.834 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 565 Temperature: 0.950000 Total energy: -398.027618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.027618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.085404 (E_RNA) where: Base-Base interactions energy: -267.805 where: short stacking energy: -117.780 Base-Backbone interact. energy: -0.605 local terms energy: -129.675758 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -26.348 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -31.922 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 565 Temperature: 1.000000 Total energy: -358.505311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.505311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.567447 (E_RNA) where: Base-Base interactions energy: -254.268 where: short stacking energy: -107.185 Base-Backbone interact. energy: 0.665 local terms energy: -104.965057 where: bonds (distance) C4'-P energy: -26.464 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -19.387 flat angles P-C4'-P energy: -12.743 tors. eta vs tors. theta energy: -24.124 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 565 Temperature: 1.050000 Total energy: -334.036890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.036890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.136246 (E_RNA) where: Base-Base interactions energy: -222.982 where: short stacking energy: -91.153 Base-Backbone interact. energy: -0.130 local terms energy: -111.024162 where: bonds (distance) C4'-P energy: -29.030 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -21.212 flat angles P-C4'-P energy: -13.975 tors. eta vs tors. theta energy: -20.678 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 565 Temperature: 1.100000 Total energy: -332.540570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.540570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.719795 (E_RNA) where: Base-Base interactions energy: -221.077 where: short stacking energy: -97.257 Base-Backbone interact. energy: -0.104 local terms energy: -111.538141 where: bonds (distance) C4'-P energy: -28.633 bonds (distance) P-C4' energy: -20.670 flat angles C4'-P-C4' energy: -26.083 flat angles P-C4'-P energy: -17.839 tors. eta vs tors. theta energy: -18.313 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 565 Temperature: 1.150000 Total energy: -329.716182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.716182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.692076 (E_RNA) where: Base-Base interactions energy: -224.809 where: short stacking energy: -106.476 Base-Backbone interact. energy: -0.760 local terms energy: -112.123116 where: bonds (distance) C4'-P energy: -21.397 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -25.458 flat angles P-C4'-P energy: -15.097 tors. eta vs tors. theta energy: -26.358 Dist. restrs. and SS energy: 7.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 565 Temperature: 1.200000 Total energy: -326.419011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.419011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.494463 (E_RNA) where: Base-Base interactions energy: -234.435 where: short stacking energy: -95.461 Base-Backbone interact. energy: 0.377 local terms energy: -92.772868 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -20.110 flat angles C4'-P-C4' energy: -17.345 flat angles P-C4'-P energy: -14.393 tors. eta vs tors. theta energy: -19.842 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 565 Temperature: 1.250000 Total energy: -317.221557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.221557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.348396 (E_RNA) where: Base-Base interactions energy: -230.195 where: short stacking energy: -98.666 Base-Backbone interact. energy: -0.669 local terms energy: -86.484162 where: bonds (distance) C4'-P energy: -16.301 bonds (distance) P-C4' energy: -21.491 flat angles C4'-P-C4' energy: -16.884 flat angles P-C4'-P energy: -8.265 tors. eta vs tors. theta energy: -23.544 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 565 Temperature: 1.300000 Total energy: -340.350510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.350510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.641135 (E_RNA) where: Base-Base interactions energy: -233.925 where: short stacking energy: -102.815 Base-Backbone interact. energy: -1.276 local terms energy: -105.439968 where: bonds (distance) C4'-P energy: -24.937 bonds (distance) P-C4' energy: -20.859 flat angles C4'-P-C4' energy: -22.605 flat angles P-C4'-P energy: -13.077 tors. eta vs tors. theta energy: -23.963 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 565 Temperature: 1.350000 Total energy: -299.494990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.494990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.579836 (E_RNA) where: Base-Base interactions energy: -206.736 where: short stacking energy: -81.901 Base-Backbone interact. energy: -0.383 local terms energy: -92.460748 where: bonds (distance) C4'-P energy: -22.875 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -18.688 flat angles P-C4'-P energy: -13.663 tors. eta vs tors. theta energy: -13.223 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 566 Temperature: 0.900000 Total energy: -408.692306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.692306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.884557 (E_RNA) where: Base-Base interactions energy: -281.592 where: short stacking energy: -121.370 Base-Backbone interact. energy: -1.392 local terms energy: -125.899766 where: bonds (distance) C4'-P energy: -27.999 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -23.215 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -31.482 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 566 Temperature: 0.950000 Total energy: -398.296504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.296504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.516351 (E_RNA) where: Base-Base interactions energy: -271.640 where: short stacking energy: -109.739 Base-Backbone interact. energy: -1.013 local terms energy: -125.863618 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -28.364 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -26.465 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 566 Temperature: 1.000000 Total energy: -347.330694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.330694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.537056 (E_RNA) where: Base-Base interactions energy: -243.418 where: short stacking energy: -96.802 Base-Backbone interact. energy: -0.468 local terms energy: -103.650870 where: bonds (distance) C4'-P energy: -20.518 bonds (distance) P-C4' energy: -20.477 flat angles C4'-P-C4' energy: -25.667 flat angles P-C4'-P energy: -14.532 tors. eta vs tors. theta energy: -22.457 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 566 Temperature: 1.050000 Total energy: -363.868462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.868462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.008734 (E_RNA) where: Base-Base interactions energy: -244.494 where: short stacking energy: -103.277 Base-Backbone interact. energy: -1.177 local terms energy: -118.337576 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -26.523 flat angles P-C4'-P energy: -16.582 tors. eta vs tors. theta energy: -21.022 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 566 Temperature: 1.100000 Total energy: -347.477810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.477810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.543937 (E_RNA) where: Base-Base interactions energy: -231.662 where: short stacking energy: -95.747 Base-Backbone interact. energy: -0.223 local terms energy: -115.658923 where: bonds (distance) C4'-P energy: -27.649 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -27.770 flat angles P-C4'-P energy: -15.115 tors. eta vs tors. theta energy: -20.049 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 566 Temperature: 1.150000 Total energy: -331.701355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.701355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.280742 (E_RNA) where: Base-Base interactions energy: -224.940 where: short stacking energy: -90.867 Base-Backbone interact. energy: -0.412 local terms energy: -113.929003 where: bonds (distance) C4'-P energy: -30.847 bonds (distance) P-C4' energy: -20.103 flat angles C4'-P-C4' energy: -23.106 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -18.333 Dist. restrs. and SS energy: 7.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 566 Temperature: 1.200000 Total energy: -327.244363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.244363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.412871 (E_RNA) where: Base-Base interactions energy: -230.295 where: short stacking energy: -105.888 Base-Backbone interact. energy: 1.603 local terms energy: -98.767207 where: bonds (distance) C4'-P energy: -17.926 bonds (distance) P-C4' energy: -18.002 flat angles C4'-P-C4' energy: -23.698 flat angles P-C4'-P energy: -11.187 tors. eta vs tors. theta energy: -27.954 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 566 Temperature: 1.250000 Total energy: -305.256969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.256969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.583237 (E_RNA) where: Base-Base interactions energy: -201.501 where: short stacking energy: -79.540 Base-Backbone interact. energy: -0.678 local terms energy: -103.404344 where: bonds (distance) C4'-P energy: -26.613 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -22.816 flat angles P-C4'-P energy: -10.769 tors. eta vs tors. theta energy: -20.445 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 566 Temperature: 1.300000 Total energy: -326.425336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.425336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.674026 (E_RNA) where: Base-Base interactions energy: -221.572 where: short stacking energy: -90.905 Base-Backbone interact. energy: -1.140 local terms energy: -103.962291 where: bonds (distance) C4'-P energy: -18.812 bonds (distance) P-C4' energy: -27.129 flat angles C4'-P-C4' energy: -19.137 flat angles P-C4'-P energy: -17.671 tors. eta vs tors. theta energy: -21.214 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 566 Temperature: 1.350000 Total energy: -295.695445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.695445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.500526 (E_RNA) where: Base-Base interactions energy: -204.847 where: short stacking energy: -87.079 Base-Backbone interact. energy: -0.384 local terms energy: -91.269566 where: bonds (distance) C4'-P energy: -20.901 bonds (distance) P-C4' energy: -20.288 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -2.903 tors. eta vs tors. theta energy: -17.385 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 567 Temperature: 0.900000 Total energy: -404.094836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.094836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.162848 (E_RNA) where: Base-Base interactions energy: -271.915 where: short stacking energy: -114.872 Base-Backbone interact. energy: -1.518 local terms energy: -130.728898 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -29.028 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: -26.883 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 567 Temperature: 0.950000 Total energy: -386.812078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.812078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.892550 (E_RNA) where: Base-Base interactions energy: -266.219 where: short stacking energy: -115.578 Base-Backbone interact. energy: -0.277 local terms energy: -120.396972 where: bonds (distance) C4'-P energy: -19.334 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -26.251 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -24.046 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 567 Temperature: 1.000000 Total energy: -359.356334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.356334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.428522 (E_RNA) where: Base-Base interactions energy: -261.861 where: short stacking energy: -101.719 Base-Backbone interact. energy: -1.197 local terms energy: -96.369931 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -20.644 flat angles C4'-P-C4' energy: -18.423 flat angles P-C4'-P energy: -13.065 tors. eta vs tors. theta energy: -21.684 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 567 Temperature: 1.050000 Total energy: -339.335658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.335658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.570742 (E_RNA) where: Base-Base interactions energy: -231.151 where: short stacking energy: -98.693 Base-Backbone interact. energy: -0.100 local terms energy: -108.319274 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -23.273 flat angles C4'-P-C4' energy: -24.907 flat angles P-C4'-P energy: -17.233 tors. eta vs tors. theta energy: -17.293 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 567 Temperature: 1.100000 Total energy: -358.795312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.795312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.149417 (E_RNA) where: Base-Base interactions energy: -241.009 where: short stacking energy: -94.402 Base-Backbone interact. energy: -0.603 local terms energy: -117.536514 where: bonds (distance) C4'-P energy: -22.155 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -22.761 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -23.944 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 567 Temperature: 1.150000 Total energy: -330.436589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.436589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.387433 (E_RNA) where: Base-Base interactions energy: -225.036 where: short stacking energy: -101.259 Base-Backbone interact. energy: -0.888 local terms energy: -105.463605 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -21.016 flat angles C4'-P-C4' energy: -22.632 flat angles P-C4'-P energy: -16.382 tors. eta vs tors. theta energy: -21.306 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 567 Temperature: 1.200000 Total energy: -298.168775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.168775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.094865 (E_RNA) where: Base-Base interactions energy: -202.712 where: short stacking energy: -86.271 Base-Backbone interact. energy: -1.563 local terms energy: -102.215653 where: bonds (distance) C4'-P energy: -19.563 bonds (distance) P-C4' energy: -24.966 flat angles C4'-P-C4' energy: -16.716 flat angles P-C4'-P energy: -19.654 tors. eta vs tors. theta energy: -21.317 Dist. restrs. and SS energy: 7.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 567 Temperature: 1.250000 Total energy: -317.964942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.964942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.051736 (E_RNA) where: Base-Base interactions energy: -221.452 where: short stacking energy: -84.982 Base-Backbone interact. energy: 0.995 local terms energy: -97.594632 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -15.526 flat angles P-C4'-P energy: -15.285 tors. eta vs tors. theta energy: -20.062 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 567 Temperature: 1.300000 Total energy: -306.201389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.201389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.468675 (E_RNA) where: Base-Base interactions energy: -218.558 where: short stacking energy: -90.540 Base-Backbone interact. energy: -0.504 local terms energy: -87.912219 where: bonds (distance) C4'-P energy: -17.994 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -24.601 flat angles P-C4'-P energy: -10.660 tors. eta vs tors. theta energy: -14.543 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 567 Temperature: 1.350000 Total energy: -332.812950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.812950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.912343 (E_RNA) where: Base-Base interactions energy: -226.711 where: short stacking energy: -95.967 Base-Backbone interact. energy: -0.618 local terms energy: -105.583059 where: bonds (distance) C4'-P energy: -22.412 bonds (distance) P-C4' energy: -21.028 flat angles C4'-P-C4' energy: -26.309 flat angles P-C4'-P energy: -15.517 tors. eta vs tors. theta energy: -20.317 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 568 Temperature: 0.900000 Total energy: -383.814567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.814567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.047199 (E_RNA) where: Base-Base interactions energy: -260.593 where: short stacking energy: -105.372 Base-Backbone interact. energy: -0.981 local terms energy: -122.472907 where: bonds (distance) C4'-P energy: -25.756 bonds (distance) P-C4' energy: -25.218 flat angles C4'-P-C4' energy: -22.437 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -24.933 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 568 Temperature: 0.950000 Total energy: -391.794039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.794039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.916722 (E_RNA) where: Base-Base interactions energy: -264.751 where: short stacking energy: -108.862 Base-Backbone interact. energy: -0.761 local terms energy: -126.405123 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -26.162 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -29.680 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 568 Temperature: 1.000000 Total energy: -376.872826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.872826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.944748 (E_RNA) where: Base-Base interactions energy: -258.273 where: short stacking energy: -103.403 Base-Backbone interact. energy: -1.857 local terms energy: -116.814265 where: bonds (distance) C4'-P energy: -27.972 bonds (distance) P-C4' energy: -23.101 flat angles C4'-P-C4' energy: -23.703 flat angles P-C4'-P energy: -16.353 tors. eta vs tors. theta energy: -25.686 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 568 Temperature: 1.050000 Total energy: -325.140189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.140189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.256121 (E_RNA) where: Base-Base interactions energy: -215.085 where: short stacking energy: -79.002 Base-Backbone interact. energy: -0.771 local terms energy: -109.400775 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -24.494 flat angles C4'-P-C4' energy: -22.873 flat angles P-C4'-P energy: -18.816 tors. eta vs tors. theta energy: -16.408 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 568 Temperature: 1.100000 Total energy: -342.372790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.372790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.517602 (E_RNA) where: Base-Base interactions energy: -238.625 where: short stacking energy: -98.377 Base-Backbone interact. energy: 0.015 local terms energy: -103.907362 where: bonds (distance) C4'-P energy: -19.135 bonds (distance) P-C4' energy: -27.151 flat angles C4'-P-C4' energy: -25.836 flat angles P-C4'-P energy: -15.250 tors. eta vs tors. theta energy: -16.534 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 568 Temperature: 1.150000 Total energy: -337.073797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.073797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.290894 (E_RNA) where: Base-Base interactions energy: -230.269 where: short stacking energy: -94.040 Base-Backbone interact. energy: -0.474 local terms energy: -106.547558 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -20.938 flat angles C4'-P-C4' energy: -25.151 flat angles P-C4'-P energy: -17.999 tors. eta vs tors. theta energy: -20.313 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 568 Temperature: 1.200000 Total energy: -315.908263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.908263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.197024 (E_RNA) where: Base-Base interactions energy: -222.439 where: short stacking energy: -83.804 Base-Backbone interact. energy: 0.577 local terms energy: -94.335151 where: bonds (distance) C4'-P energy: -20.855 bonds (distance) P-C4' energy: -25.534 flat angles C4'-P-C4' energy: -21.512 flat angles P-C4'-P energy: -8.713 tors. eta vs tors. theta energy: -17.722 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 568 Temperature: 1.250000 Total energy: -291.713927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.713927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.669709 (E_RNA) where: Base-Base interactions energy: -197.771 where: short stacking energy: -81.447 Base-Backbone interact. energy: -1.618 local terms energy: -102.281342 where: bonds (distance) C4'-P energy: -14.452 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -27.481 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -11.299 Dist. restrs. and SS energy: 9.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 568 Temperature: 1.300000 Total energy: -304.586162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.586162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.862799 (E_RNA) where: Base-Base interactions energy: -203.995 where: short stacking energy: -84.607 Base-Backbone interact. energy: -0.709 local terms energy: -100.159066 where: bonds (distance) C4'-P energy: -19.579 bonds (distance) P-C4' energy: -29.347 flat angles C4'-P-C4' energy: -23.538 flat angles P-C4'-P energy: -14.280 tors. eta vs tors. theta energy: -13.415 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 568 Temperature: 1.350000 Total energy: -319.299783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.299783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.352162 (E_RNA) where: Base-Base interactions energy: -220.840 where: short stacking energy: -90.513 Base-Backbone interact. energy: -0.581 local terms energy: -97.931177 where: bonds (distance) C4'-P energy: -20.399 bonds (distance) P-C4' energy: -20.425 flat angles C4'-P-C4' energy: -17.482 flat angles P-C4'-P energy: -19.055 tors. eta vs tors. theta energy: -20.569 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 569 Temperature: 0.900000 Total energy: -400.078945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.078945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.157066 (E_RNA) where: Base-Base interactions energy: -266.166 where: short stacking energy: -117.922 Base-Backbone interact. energy: -0.459 local terms energy: -133.532090 where: bonds (distance) C4'-P energy: -28.471 bonds (distance) P-C4' energy: -30.062 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -24.189 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 569 Temperature: 0.950000 Total energy: -406.316395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.316395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.519044 (E_RNA) where: Base-Base interactions energy: -281.503 where: short stacking energy: -121.031 Base-Backbone interact. energy: 1.818 local terms energy: -126.833379 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -28.466 flat angles C4'-P-C4' energy: -26.862 flat angles P-C4'-P energy: -17.726 tors. eta vs tors. theta energy: -28.270 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 569 Temperature: 1.000000 Total energy: -375.897969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.897969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.069866 (E_RNA) where: Base-Base interactions energy: -268.749 where: short stacking energy: -103.256 Base-Backbone interact. energy: -0.365 local terms energy: -106.956100 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -21.512 flat angles P-C4'-P energy: -9.900 tors. eta vs tors. theta energy: -23.367 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 569 Temperature: 1.050000 Total energy: -344.750795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.750795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.860580 (E_RNA) where: Base-Base interactions energy: -230.718 where: short stacking energy: -97.486 Base-Backbone interact. energy: -0.895 local terms energy: -113.246999 where: bonds (distance) C4'-P energy: -19.637 bonds (distance) P-C4' energy: -29.839 flat angles C4'-P-C4' energy: -23.001 flat angles P-C4'-P energy: -16.554 tors. eta vs tors. theta energy: -24.216 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 569 Temperature: 1.100000 Total energy: -329.681903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.681903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.752082 (E_RNA) where: Base-Base interactions energy: -226.684 where: short stacking energy: -88.715 Base-Backbone interact. energy: 0.834 local terms energy: -103.902872 where: bonds (distance) C4'-P energy: -17.058 bonds (distance) P-C4' energy: -27.767 flat angles C4'-P-C4' energy: -22.591 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -16.405 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 569 Temperature: 1.150000 Total energy: -335.832945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.832945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.870951 (E_RNA) where: Base-Base interactions energy: -235.093 where: short stacking energy: -94.534 Base-Backbone interact. energy: -1.385 local terms energy: -99.391977 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -18.549 flat angles C4'-P-C4' energy: -23.730 flat angles P-C4'-P energy: -15.684 tors. eta vs tors. theta energy: -18.619 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 569 Temperature: 1.200000 Total energy: -322.833273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.833273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.852065 (E_RNA) where: Base-Base interactions energy: -223.838 where: short stacking energy: -90.029 Base-Backbone interact. energy: -0.589 local terms energy: -98.425380 where: bonds (distance) C4'-P energy: -23.326 bonds (distance) P-C4' energy: -17.463 flat angles C4'-P-C4' energy: -21.401 flat angles P-C4'-P energy: -15.674 tors. eta vs tors. theta energy: -20.562 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 569 Temperature: 1.250000 Total energy: -295.482077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.482077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.676385 (E_RNA) where: Base-Base interactions energy: -202.103 where: short stacking energy: -78.925 Base-Backbone interact. energy: -0.876 local terms energy: -92.697284 where: bonds (distance) C4'-P energy: -15.802 bonds (distance) P-C4' energy: -18.363 flat angles C4'-P-C4' energy: -24.254 flat angles P-C4'-P energy: -12.484 tors. eta vs tors. theta energy: -21.794 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 569 Temperature: 1.300000 Total energy: -285.731533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.731533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.919405 (E_RNA) where: Base-Base interactions energy: -204.929 where: short stacking energy: -79.317 Base-Backbone interact. energy: -0.643 local terms energy: -88.347071 where: bonds (distance) C4'-P energy: -19.156 bonds (distance) P-C4' energy: -28.396 flat angles C4'-P-C4' energy: -22.591 flat angles P-C4'-P energy: -3.453 tors. eta vs tors. theta energy: -14.752 Dist. restrs. and SS energy: 8.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 569 Temperature: 1.350000 Total energy: -297.622846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.622846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.184462 (E_RNA) where: Base-Base interactions energy: -205.790 where: short stacking energy: -85.789 Base-Backbone interact. energy: 1.859 local terms energy: -94.253837 where: bonds (distance) C4'-P energy: -17.762 bonds (distance) P-C4' energy: -23.988 flat angles C4'-P-C4' energy: -25.691 flat angles P-C4'-P energy: -7.807 tors. eta vs tors. theta energy: -19.006 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 570 Temperature: 0.900000 Total energy: -406.815710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.815710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.013416 (E_RNA) where: Base-Base interactions energy: -283.245 where: short stacking energy: -127.254 Base-Backbone interact. energy: -2.172 local terms energy: -121.595794 where: bonds (distance) C4'-P energy: -24.411 bonds (distance) P-C4' energy: -21.804 flat angles C4'-P-C4' energy: -26.999 flat angles P-C4'-P energy: -16.549 tors. eta vs tors. theta energy: -31.833 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 570 Temperature: 0.950000 Total energy: -377.642375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.642375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.960958 (E_RNA) where: Base-Base interactions energy: -250.000 where: short stacking energy: -111.059 Base-Backbone interact. energy: -0.344 local terms energy: -127.616892 where: bonds (distance) C4'-P energy: -28.463 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -23.184 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -27.584 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 570 Temperature: 1.000000 Total energy: -370.193321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.193321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.193321 (E_RNA) where: Base-Base interactions energy: -264.565 where: short stacking energy: -104.231 Base-Backbone interact. energy: -0.664 local terms energy: -104.964224 where: bonds (distance) C4'-P energy: -19.733 bonds (distance) P-C4' energy: -21.804 flat angles C4'-P-C4' energy: -26.942 flat angles P-C4'-P energy: -15.461 tors. eta vs tors. theta energy: -21.025 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 570 Temperature: 1.050000 Total energy: -345.534448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.534448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.765778 (E_RNA) where: Base-Base interactions energy: -229.762 where: short stacking energy: -98.941 Base-Backbone interact. energy: -0.980 local terms energy: -115.023608 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -28.595 flat angles P-C4'-P energy: -13.361 tors. eta vs tors. theta energy: -23.184 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 570 Temperature: 1.100000 Total energy: -338.283231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.283231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.358488 (E_RNA) where: Base-Base interactions energy: -232.292 where: short stacking energy: -92.391 Base-Backbone interact. energy: -1.126 local terms energy: -104.940846 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -21.209 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -14.803 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 570 Temperature: 1.150000 Total energy: -333.740387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.740387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.879658 (E_RNA) where: Base-Base interactions energy: -226.850 where: short stacking energy: -92.070 Base-Backbone interact. energy: -0.356 local terms energy: -106.673863 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -27.876 flat angles P-C4'-P energy: -16.184 tors. eta vs tors. theta energy: -18.426 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 570 Temperature: 1.200000 Total energy: -311.498157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.498157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.696627 (E_RNA) where: Base-Base interactions energy: -209.082 where: short stacking energy: -82.361 Base-Backbone interact. energy: -0.802 local terms energy: -101.813301 where: bonds (distance) C4'-P energy: -22.841 bonds (distance) P-C4' energy: -23.745 flat angles C4'-P-C4' energy: -22.169 flat angles P-C4'-P energy: -17.085 tors. eta vs tors. theta energy: -15.973 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 570 Temperature: 1.250000 Total energy: -318.650069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.650069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.805971 (E_RNA) where: Base-Base interactions energy: -221.079 where: short stacking energy: -88.459 Base-Backbone interact. energy: -1.245 local terms energy: -96.796454 where: bonds (distance) C4'-P energy: -16.136 bonds (distance) P-C4' energy: -21.102 flat angles C4'-P-C4' energy: -26.724 flat angles P-C4'-P energy: -10.756 tors. eta vs tors. theta energy: -22.080 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 570 Temperature: 1.300000 Total energy: -291.504937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.504937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.842081 (E_RNA) where: Base-Base interactions energy: -208.189 where: short stacking energy: -86.177 Base-Backbone interact. energy: -0.450 local terms energy: -94.357433 where: bonds (distance) C4'-P energy: -18.406 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -23.721 flat angles P-C4'-P energy: -12.455 tors. eta vs tors. theta energy: -13.169 Dist. restrs. and SS energy: 11.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 570 Temperature: 1.350000 Total energy: -310.794653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.794653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.174587 (E_RNA) where: Base-Base interactions energy: -223.481 where: short stacking energy: -89.089 Base-Backbone interact. energy: -0.264 local terms energy: -87.469218 where: bonds (distance) C4'-P energy: -16.530 bonds (distance) P-C4' energy: -20.274 flat angles C4'-P-C4' energy: -20.697 flat angles P-C4'-P energy: -10.578 tors. eta vs tors. theta energy: -19.390 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 571 Temperature: 0.900000 Total energy: -400.906834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.906834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.934918 (E_RNA) where: Base-Base interactions energy: -273.210 where: short stacking energy: -125.297 Base-Backbone interact. energy: -1.307 local terms energy: -126.418223 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -23.495 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: -27.155 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 571 Temperature: 0.950000 Total energy: -397.430111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.430111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.474440 (E_RNA) where: Base-Base interactions energy: -272.481 where: short stacking energy: -120.759 Base-Backbone interact. energy: -1.041 local terms energy: -123.952845 where: bonds (distance) C4'-P energy: -25.996 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -27.013 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -27.977 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 571 Temperature: 1.000000 Total energy: -376.050771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.050771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.289434 (E_RNA) where: Base-Base interactions energy: -257.604 where: short stacking energy: -109.501 Base-Backbone interact. energy: -1.474 local terms energy: -117.211373 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -24.115 flat angles P-C4'-P energy: -14.301 tors. eta vs tors. theta energy: -27.444 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 571 Temperature: 1.050000 Total energy: -322.740941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.740941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.779793 (E_RNA) where: Base-Base interactions energy: -217.202 where: short stacking energy: -83.465 Base-Backbone interact. energy: -1.070 local terms energy: -104.507051 where: bonds (distance) C4'-P energy: -20.883 bonds (distance) P-C4' energy: -22.377 flat angles C4'-P-C4' energy: -22.644 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -18.282 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 571 Temperature: 1.100000 Total energy: -316.549559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.549559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.658979 (E_RNA) where: Base-Base interactions energy: -209.143 where: short stacking energy: -80.001 Base-Backbone interact. energy: -0.521 local terms energy: -106.994612 where: bonds (distance) C4'-P energy: -22.879 bonds (distance) P-C4' energy: -21.126 flat angles C4'-P-C4' energy: -21.281 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -19.607 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 571 Temperature: 1.150000 Total energy: -336.519774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.519774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.549503 (E_RNA) where: Base-Base interactions energy: -231.313 where: short stacking energy: -93.314 Base-Backbone interact. energy: -0.282 local terms energy: -104.953898 where: bonds (distance) C4'-P energy: -27.669 bonds (distance) P-C4' energy: -20.593 flat angles C4'-P-C4' energy: -16.882 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -20.516 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 571 Temperature: 1.200000 Total energy: -284.008538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.008538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.299060 (E_RNA) where: Base-Base interactions energy: -194.174 where: short stacking energy: -76.901 Base-Backbone interact. energy: -0.500 local terms energy: -89.625266 where: bonds (distance) C4'-P energy: -20.063 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -9.448 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -13.550 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 571 Temperature: 1.250000 Total energy: -315.037368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.037368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.108166 (E_RNA) where: Base-Base interactions energy: -220.487 where: short stacking energy: -90.280 Base-Backbone interact. energy: -0.883 local terms energy: -94.060661 where: bonds (distance) C4'-P energy: -15.399 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -26.306 flat angles P-C4'-P energy: -7.896 tors. eta vs tors. theta energy: -17.710 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 571 Temperature: 1.300000 Total energy: -278.689941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.689941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.366760 (E_RNA) where: Base-Base interactions energy: -197.985 where: short stacking energy: -80.159 Base-Backbone interact. energy: -0.625 local terms energy: -88.756351 where: bonds (distance) C4'-P energy: -19.306 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -23.940 flat angles P-C4'-P energy: -7.017 tors. eta vs tors. theta energy: -13.075 Dist. restrs. and SS energy: 8.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 571 Temperature: 1.350000 Total energy: -310.113836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.113836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.669379 (E_RNA) where: Base-Base interactions energy: -209.230 where: short stacking energy: -86.277 Base-Backbone interact. energy: -0.259 local terms energy: -101.180736 where: bonds (distance) C4'-P energy: -29.229 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -21.488 flat angles P-C4'-P energy: -8.829 tors. eta vs tors. theta energy: -18.853 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 572 Temperature: 0.900000 Total energy: -391.723379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.723379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.818143 (E_RNA) where: Base-Base interactions energy: -264.096 where: short stacking energy: -114.572 Base-Backbone interact. energy: -0.412 local terms energy: -127.310426 where: bonds (distance) C4'-P energy: -27.495 bonds (distance) P-C4' energy: -25.437 flat angles C4'-P-C4' energy: -27.254 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: -29.307 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 572 Temperature: 0.950000 Total energy: -392.452421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.452421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.558742 (E_RNA) where: Base-Base interactions energy: -272.303 where: short stacking energy: -118.851 Base-Backbone interact. energy: -1.853 local terms energy: -118.402594 where: bonds (distance) C4'-P energy: -28.645 bonds (distance) P-C4' energy: -22.010 flat angles C4'-P-C4' energy: -25.977 flat angles P-C4'-P energy: -9.823 tors. eta vs tors. theta energy: -31.948 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 572 Temperature: 1.000000 Total energy: -367.842114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.842114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.033865 (E_RNA) where: Base-Base interactions energy: -253.129 where: short stacking energy: -96.285 Base-Backbone interact. energy: -2.347 local terms energy: -112.557801 where: bonds (distance) C4'-P energy: -23.980 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -24.053 flat angles P-C4'-P energy: -17.111 tors. eta vs tors. theta energy: -20.638 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 572 Temperature: 1.050000 Total energy: -334.501390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.501390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.603384 (E_RNA) where: Base-Base interactions energy: -223.561 where: short stacking energy: -89.177 Base-Backbone interact. energy: -0.546 local terms energy: -110.495838 where: bonds (distance) C4'-P energy: -30.077 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -19.685 flat angles P-C4'-P energy: -14.944 tors. eta vs tors. theta energy: -20.085 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 572 Temperature: 1.100000 Total energy: -339.396163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.396163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.440506 (E_RNA) where: Base-Base interactions energy: -238.346 where: short stacking energy: -93.337 Base-Backbone interact. energy: 0.093 local terms energy: -101.187395 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -21.610 flat angles C4'-P-C4' energy: -25.818 flat angles P-C4'-P energy: -14.085 tors. eta vs tors. theta energy: -14.400 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 572 Temperature: 1.150000 Total energy: -318.575274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.575274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.659665 (E_RNA) where: Base-Base interactions energy: -216.167 where: short stacking energy: -92.586 Base-Backbone interact. energy: -1.053 local terms energy: -101.439357 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -18.570 flat angles P-C4'-P energy: -17.252 tors. eta vs tors. theta energy: -19.526 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 572 Temperature: 1.200000 Total energy: -315.693665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.693665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.796798 (E_RNA) where: Base-Base interactions energy: -216.055 where: short stacking energy: -84.998 Base-Backbone interact. energy: -1.573 local terms energy: -98.168752 where: bonds (distance) C4'-P energy: -20.262 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -19.443 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -15.729 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 572 Temperature: 1.250000 Total energy: -300.964537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.964537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.119291 (E_RNA) where: Base-Base interactions energy: -221.555 where: short stacking energy: -98.097 Base-Backbone interact. energy: 0.021 local terms energy: -79.585754 where: bonds (distance) C4'-P energy: -15.677 bonds (distance) P-C4' energy: -12.970 flat angles C4'-P-C4' energy: -18.154 flat angles P-C4'-P energy: -14.169 tors. eta vs tors. theta energy: -18.615 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 572 Temperature: 1.300000 Total energy: -340.051641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.051641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.314244 (E_RNA) where: Base-Base interactions energy: -225.373 where: short stacking energy: -85.826 Base-Backbone interact. energy: -0.506 local terms energy: -114.435622 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -28.574 flat angles P-C4'-P energy: -12.721 tors. eta vs tors. theta energy: -20.842 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 572 Temperature: 1.350000 Total energy: -292.632409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.632409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.751457 (E_RNA) where: Base-Base interactions energy: -205.542 where: short stacking energy: -86.657 Base-Backbone interact. energy: 0.683 local terms energy: -93.892211 where: bonds (distance) C4'-P energy: -16.568 bonds (distance) P-C4' energy: -19.435 flat angles C4'-P-C4' energy: -24.496 flat angles P-C4'-P energy: -12.496 tors. eta vs tors. theta energy: -20.897 Dist. restrs. and SS energy: 6.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 573 Temperature: 0.900000 Total energy: -394.686299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.686299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.093030 (E_RNA) where: Base-Base interactions energy: -269.999 where: short stacking energy: -112.883 Base-Backbone interact. energy: 1.779 local terms energy: -126.872975 where: bonds (distance) C4'-P energy: -24.076 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -25.325 flat angles P-C4'-P energy: -19.791 tors. eta vs tors. theta energy: -28.251 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 573 Temperature: 0.950000 Total energy: -390.730281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.730281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.820298 (E_RNA) where: Base-Base interactions energy: -269.795 where: short stacking energy: -113.343 Base-Backbone interact. energy: -0.724 local terms energy: -120.301767 where: bonds (distance) C4'-P energy: -17.404 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -16.671 tors. eta vs tors. theta energy: -28.930 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 573 Temperature: 1.000000 Total energy: -379.534536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.534536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.583124 (E_RNA) where: Base-Base interactions energy: -262.082 where: short stacking energy: -112.402 Base-Backbone interact. energy: -1.828 local terms energy: -115.673145 where: bonds (distance) C4'-P energy: -22.175 bonds (distance) P-C4' energy: -26.311 flat angles C4'-P-C4' energy: -27.511 flat angles P-C4'-P energy: -16.177 tors. eta vs tors. theta energy: -23.499 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 573 Temperature: 1.050000 Total energy: -366.041936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.041936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.130632 (E_RNA) where: Base-Base interactions energy: -249.011 where: short stacking energy: -107.278 Base-Backbone interact. energy: -0.289 local terms energy: -116.830465 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -11.352 tors. eta vs tors. theta energy: -24.103 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 573 Temperature: 1.100000 Total energy: -326.905088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.905088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.329619 (E_RNA) where: Base-Base interactions energy: -223.485 where: short stacking energy: -80.462 Base-Backbone interact. energy: -1.253 local terms energy: -102.590863 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -20.260 flat angles C4'-P-C4' energy: -18.507 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -17.421 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 573 Temperature: 1.150000 Total energy: -336.601497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.601497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.775575 (E_RNA) where: Base-Base interactions energy: -220.757 where: short stacking energy: -85.513 Base-Backbone interact. energy: -1.626 local terms energy: -114.892981 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -28.137 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -14.336 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 573 Temperature: 1.200000 Total energy: -318.273069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.273069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.332363 (E_RNA) where: Base-Base interactions energy: -216.236 where: short stacking energy: -86.906 Base-Backbone interact. energy: -0.543 local terms energy: -101.553315 where: bonds (distance) C4'-P energy: -21.243 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -17.442 flat angles P-C4'-P energy: -15.714 tors. eta vs tors. theta energy: -21.300 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 573 Temperature: 1.250000 Total energy: -323.574337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.574337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.691737 (E_RNA) where: Base-Base interactions energy: -217.404 where: short stacking energy: -84.207 Base-Backbone interact. energy: -0.093 local terms energy: -106.195547 where: bonds (distance) C4'-P energy: -19.587 bonds (distance) P-C4' energy: -27.258 flat angles C4'-P-C4' energy: -22.577 flat angles P-C4'-P energy: -15.546 tors. eta vs tors. theta energy: -21.227 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 573 Temperature: 1.300000 Total energy: -287.245129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.245129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.710490 (E_RNA) where: Base-Base interactions energy: -212.668 where: short stacking energy: -83.078 Base-Backbone interact. energy: 0.725 local terms energy: -75.767509 where: bonds (distance) C4'-P energy: -16.069 bonds (distance) P-C4' energy: -13.988 flat angles C4'-P-C4' energy: -19.037 flat angles P-C4'-P energy: -11.909 tors. eta vs tors. theta energy: -14.764 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 573 Temperature: 1.350000 Total energy: -298.418345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.418345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.231209 (E_RNA) where: Base-Base interactions energy: -210.663 where: short stacking energy: -88.396 Base-Backbone interact. energy: -2.548 local terms energy: -92.019972 where: bonds (distance) C4'-P energy: -17.835 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -16.113 flat angles P-C4'-P energy: -17.324 tors. eta vs tors. theta energy: -15.626 Dist. restrs. and SS energy: 6.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 574 Temperature: 0.900000 Total energy: -400.067021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.067021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.242636 (E_RNA) where: Base-Base interactions energy: -272.646 where: short stacking energy: -116.424 Base-Backbone interact. energy: -2.036 local terms energy: -125.560103 where: bonds (distance) C4'-P energy: -17.335 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -27.589 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 574 Temperature: 0.950000 Total energy: -395.820103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.820103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.893243 (E_RNA) where: Base-Base interactions energy: -274.967 where: short stacking energy: -121.152 Base-Backbone interact. energy: -0.540 local terms energy: -120.386660 where: bonds (distance) C4'-P energy: -26.584 bonds (distance) P-C4' energy: -24.257 flat angles C4'-P-C4' energy: -25.961 flat angles P-C4'-P energy: -15.154 tors. eta vs tors. theta energy: -28.431 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 574 Temperature: 1.000000 Total energy: -384.972131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.972131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.214890 (E_RNA) where: Base-Base interactions energy: -270.773 where: short stacking energy: -116.622 Base-Backbone interact. energy: -0.962 local terms energy: -113.479877 where: bonds (distance) C4'-P energy: -24.709 bonds (distance) P-C4' energy: -22.585 flat angles C4'-P-C4' energy: -26.439 flat angles P-C4'-P energy: -14.332 tors. eta vs tors. theta energy: -25.414 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 574 Temperature: 1.050000 Total energy: -362.516434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.516434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.580679 (E_RNA) where: Base-Base interactions energy: -256.418 where: short stacking energy: -110.972 Base-Backbone interact. energy: -0.340 local terms energy: -105.822510 where: bonds (distance) C4'-P energy: -20.436 bonds (distance) P-C4' energy: -25.427 flat angles C4'-P-C4' energy: -21.972 flat angles P-C4'-P energy: -13.899 tors. eta vs tors. theta energy: -24.088 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 574 Temperature: 1.100000 Total energy: -330.718269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.718269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.025612 (E_RNA) where: Base-Base interactions energy: -224.630 where: short stacking energy: -87.946 Base-Backbone interact. energy: 0.120 local terms energy: -106.567184 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -21.766 flat angles C4'-P-C4' energy: -25.341 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -16.537 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 574 Temperature: 1.150000 Total energy: -330.073181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.073181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.487727 (E_RNA) where: Base-Base interactions energy: -218.271 where: short stacking energy: -85.434 Base-Backbone interact. energy: -1.438 local terms energy: -110.779303 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -27.003 flat angles C4'-P-C4' energy: -25.023 flat angles P-C4'-P energy: -15.644 tors. eta vs tors. theta energy: -19.052 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 574 Temperature: 1.200000 Total energy: -313.990449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.990449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.656588 (E_RNA) where: Base-Base interactions energy: -222.846 where: short stacking energy: -84.803 Base-Backbone interact. energy: -0.333 local terms energy: -91.477679 where: bonds (distance) C4'-P energy: -19.782 bonds (distance) P-C4' energy: -23.154 flat angles C4'-P-C4' energy: -19.404 flat angles P-C4'-P energy: -13.289 tors. eta vs tors. theta energy: -15.849 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 574 Temperature: 1.250000 Total energy: -320.346918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.346918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.466513 (E_RNA) where: Base-Base interactions energy: -212.002 where: short stacking energy: -85.654 Base-Backbone interact. energy: -0.153 local terms energy: -109.661490 where: bonds (distance) C4'-P energy: -17.992 bonds (distance) P-C4' energy: -23.122 flat angles C4'-P-C4' energy: -27.847 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -20.883 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.351 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 574 Temperature: 1.300000 Total energy: -289.092857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.092857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.773975 (E_RNA) where: Base-Base interactions energy: -199.097 where: short stacking energy: -82.743 Base-Backbone interact. energy: -0.874 local terms energy: -94.803171 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -16.830 flat angles P-C4'-P energy: -15.228 tors. eta vs tors. theta energy: -12.127 Dist. restrs. and SS energy: 5.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 574 Temperature: 1.350000 Total energy: -278.912810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.912810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.238106 (E_RNA) where: Base-Base interactions energy: -206.049 where: short stacking energy: -79.737 Base-Backbone interact. energy: -0.299 local terms energy: -72.890053 where: bonds (distance) C4'-P energy: -16.154 bonds (distance) P-C4' energy: -12.915 flat angles C4'-P-C4' energy: -15.460 flat angles P-C4'-P energy: -14.689 tors. eta vs tors. theta energy: -13.672 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 575 Temperature: 0.900000 Total energy: -413.681963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.681963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.002521 (E_RNA) where: Base-Base interactions energy: -288.116 where: short stacking energy: -125.906 Base-Backbone interact. energy: -0.231 local terms energy: -125.656033 where: bonds (distance) C4'-P energy: -23.487 bonds (distance) P-C4' energy: -27.630 flat angles C4'-P-C4' energy: -28.254 flat angles P-C4'-P energy: -15.174 tors. eta vs tors. theta energy: -31.111 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 575 Temperature: 0.950000 Total energy: -402.015753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.015753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.183629 (E_RNA) where: Base-Base interactions energy: -276.460 where: short stacking energy: -123.185 Base-Backbone interact. energy: -0.522 local terms energy: -125.201418 where: bonds (distance) C4'-P energy: -17.461 bonds (distance) P-C4' energy: -28.719 flat angles C4'-P-C4' energy: -26.606 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -31.343 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 575 Temperature: 1.000000 Total energy: -378.844104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.844104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.942642 (E_RNA) where: Base-Base interactions energy: -260.618 where: short stacking energy: -104.677 Base-Backbone interact. energy: -0.251 local terms energy: -118.074077 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -27.494 flat angles P-C4'-P energy: -15.739 tors. eta vs tors. theta energy: -25.833 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 575 Temperature: 1.050000 Total energy: -327.572577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.572577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.733633 (E_RNA) where: Base-Base interactions energy: -224.248 where: short stacking energy: -85.598 Base-Backbone interact. energy: 0.582 local terms energy: -104.067459 where: bonds (distance) C4'-P energy: -27.662 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -24.522 flat angles P-C4'-P energy: -11.233 tors. eta vs tors. theta energy: -14.055 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 575 Temperature: 1.100000 Total energy: -347.805408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.805408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.956576 (E_RNA) where: Base-Base interactions energy: -239.971 where: short stacking energy: -104.640 Base-Backbone interact. energy: -0.644 local terms energy: -107.341730 where: bonds (distance) C4'-P energy: -23.463 bonds (distance) P-C4' energy: -21.533 flat angles C4'-P-C4' energy: -22.737 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -19.162 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 575 Temperature: 1.150000 Total energy: -330.562290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.562290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.678760 (E_RNA) where: Base-Base interactions energy: -233.097 where: short stacking energy: -99.738 Base-Backbone interact. energy: -0.315 local terms energy: -97.266668 where: bonds (distance) C4'-P energy: -21.401 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -19.983 flat angles P-C4'-P energy: -11.740 tors. eta vs tors. theta energy: -20.999 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 575 Temperature: 1.200000 Total energy: -329.095518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.095518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.368016 (E_RNA) where: Base-Base interactions energy: -228.947 where: short stacking energy: -88.189 Base-Backbone interact. energy: -0.385 local terms energy: -100.036477 where: bonds (distance) C4'-P energy: -24.142 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -18.308 flat angles P-C4'-P energy: -10.317 tors. eta vs tors. theta energy: -19.167 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 575 Temperature: 1.250000 Total energy: -348.674924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.674924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.783132 (E_RNA) where: Base-Base interactions energy: -236.933 where: short stacking energy: -97.327 Base-Backbone interact. energy: -0.914 local terms energy: -110.936157 where: bonds (distance) C4'-P energy: -18.572 bonds (distance) P-C4' energy: -27.841 flat angles C4'-P-C4' energy: -19.152 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -25.697 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 575 Temperature: 1.300000 Total energy: -272.798593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.798593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.686076 (E_RNA) where: Base-Base interactions energy: -178.718 where: short stacking energy: -79.198 Base-Backbone interact. energy: -0.417 local terms energy: -99.551411 where: bonds (distance) C4'-P energy: -23.412 bonds (distance) P-C4' energy: -19.301 flat angles C4'-P-C4' energy: -26.676 flat angles P-C4'-P energy: -15.624 tors. eta vs tors. theta energy: -14.539 Dist. restrs. and SS energy: 5.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 575 Temperature: 1.350000 Total energy: -261.682146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.682146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.080092 (E_RNA) where: Base-Base interactions energy: -182.168 where: short stacking energy: -76.745 Base-Backbone interact. energy: -1.037 local terms energy: -80.875930 where: bonds (distance) C4'-P energy: -16.053 bonds (distance) P-C4' energy: -19.136 flat angles C4'-P-C4' energy: -17.028 flat angles P-C4'-P energy: -11.744 tors. eta vs tors. theta energy: -16.915 Dist. restrs. and SS energy: 2.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 576 Temperature: 0.900000 Total energy: -405.055044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.055044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.077082 (E_RNA) where: Base-Base interactions energy: -278.287 where: short stacking energy: -117.651 Base-Backbone interact. energy: -1.644 local terms energy: -125.146256 where: bonds (distance) C4'-P energy: -20.762 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -29.551 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -26.679 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 576 Temperature: 0.950000 Total energy: -393.352882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.352882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.527326 (E_RNA) where: Base-Base interactions energy: -258.679 where: short stacking energy: -117.240 Base-Backbone interact. energy: 0.071 local terms energy: -134.919389 where: bonds (distance) C4'-P energy: -28.722 bonds (distance) P-C4' energy: -30.133 flat angles C4'-P-C4' energy: -24.349 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -31.777 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 576 Temperature: 1.000000 Total energy: -368.171871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.171871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.418903 (E_RNA) where: Base-Base interactions energy: -257.750 where: short stacking energy: -103.636 Base-Backbone interact. energy: -0.562 local terms energy: -110.106447 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -20.952 flat angles C4'-P-C4' energy: -25.010 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: -26.941 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 576 Temperature: 1.050000 Total energy: -336.487632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.487632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.609638 (E_RNA) where: Base-Base interactions energy: -234.892 where: short stacking energy: -97.933 Base-Backbone interact. energy: 4.529 local terms energy: -106.246337 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -25.501 flat angles P-C4'-P energy: -12.455 tors. eta vs tors. theta energy: -20.724 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 576 Temperature: 1.100000 Total energy: -348.846950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.846950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.893962 (E_RNA) where: Base-Base interactions energy: -244.790 where: short stacking energy: -103.760 Base-Backbone interact. energy: -0.677 local terms energy: -103.427329 where: bonds (distance) C4'-P energy: -19.058 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -25.792 flat angles P-C4'-P energy: -14.873 tors. eta vs tors. theta energy: -21.446 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 576 Temperature: 1.150000 Total energy: -335.619839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.619839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.060611 (E_RNA) where: Base-Base interactions energy: -227.749 where: short stacking energy: -101.461 Base-Backbone interact. energy: 0.515 local terms energy: -108.826676 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -24.623 flat angles C4'-P-C4' energy: -22.025 flat angles P-C4'-P energy: -15.876 tors. eta vs tors. theta energy: -20.669 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 576 Temperature: 1.200000 Total energy: -326.370049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.370049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.479067 (E_RNA) where: Base-Base interactions energy: -230.687 where: short stacking energy: -98.492 Base-Backbone interact. energy: -0.652 local terms energy: -95.140277 where: bonds (distance) C4'-P energy: -16.515 bonds (distance) P-C4' energy: -18.885 flat angles C4'-P-C4' energy: -18.115 flat angles P-C4'-P energy: -14.677 tors. eta vs tors. theta energy: -26.948 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 576 Temperature: 1.250000 Total energy: -317.775797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.775797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.408630 (E_RNA) where: Base-Base interactions energy: -224.504 where: short stacking energy: -82.868 Base-Backbone interact. energy: -1.379 local terms energy: -92.524951 where: bonds (distance) C4'-P energy: -20.735 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -19.941 flat angles P-C4'-P energy: -10.722 tors. eta vs tors. theta energy: -19.939 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 576 Temperature: 1.300000 Total energy: -279.281091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.281091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.285267 (E_RNA) where: Base-Base interactions energy: -190.444 where: short stacking energy: -73.012 Base-Backbone interact. energy: 1.336 local terms energy: -91.177901 where: bonds (distance) C4'-P energy: -19.662 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -21.034 flat angles P-C4'-P energy: -9.992 tors. eta vs tors. theta energy: -16.489 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 576 Temperature: 1.350000 Total energy: -268.805760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.805760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.884551 (E_RNA) where: Base-Base interactions energy: -188.094 where: short stacking energy: -80.308 Base-Backbone interact. energy: -0.185 local terms energy: -87.605486 where: bonds (distance) C4'-P energy: -18.172 bonds (distance) P-C4' energy: -20.504 flat angles C4'-P-C4' energy: -17.091 flat angles P-C4'-P energy: -15.238 tors. eta vs tors. theta energy: -16.601 Dist. restrs. and SS energy: 7.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 577 Temperature: 0.900000 Total energy: -403.589054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.589054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.636286 (E_RNA) where: Base-Base interactions energy: -280.757 where: short stacking energy: -120.023 Base-Backbone interact. energy: -1.386 local terms energy: -121.493004 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -22.260 flat angles C4'-P-C4' energy: -26.018 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: -28.754 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 577 Temperature: 0.950000 Total energy: -386.488267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.488267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.493578 (E_RNA) where: Base-Base interactions energy: -264.582 where: short stacking energy: -110.337 Base-Backbone interact. energy: -0.886 local terms energy: -121.025457 where: bonds (distance) C4'-P energy: -23.384 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -25.094 flat angles P-C4'-P energy: -15.986 tors. eta vs tors. theta energy: -28.007 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 577 Temperature: 1.000000 Total energy: -371.493861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.493861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.533214 (E_RNA) where: Base-Base interactions energy: -258.634 where: short stacking energy: -101.654 Base-Backbone interact. energy: -1.266 local terms energy: -111.633235 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -26.279 flat angles P-C4'-P energy: -13.997 tors. eta vs tors. theta energy: -24.090 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 577 Temperature: 1.050000 Total energy: -336.472710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.472710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.568743 (E_RNA) where: Base-Base interactions energy: -232.536 where: short stacking energy: -97.101 Base-Backbone interact. energy: -1.073 local terms energy: -102.959724 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -19.939 flat angles P-C4'-P energy: -11.947 tors. eta vs tors. theta energy: -21.100 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 577 Temperature: 1.100000 Total energy: -330.897404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.897404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.074800 (E_RNA) where: Base-Base interactions energy: -235.270 where: short stacking energy: -103.167 Base-Backbone interact. energy: 3.189 local terms energy: -99.324775 where: bonds (distance) C4'-P energy: -12.701 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -22.459 flat angles P-C4'-P energy: -15.571 tors. eta vs tors. theta energy: -21.035 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 577 Temperature: 1.150000 Total energy: -331.035164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.035164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.035164 (E_RNA) where: Base-Base interactions energy: -238.266 where: short stacking energy: -93.974 Base-Backbone interact. energy: -0.257 local terms energy: -92.512537 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -19.902 flat angles C4'-P-C4' energy: -19.527 flat angles P-C4'-P energy: -10.975 tors. eta vs tors. theta energy: -18.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 577 Temperature: 1.200000 Total energy: -337.902533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.902533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.010255 (E_RNA) where: Base-Base interactions energy: -247.383 where: short stacking energy: -111.022 Base-Backbone interact. energy: -0.319 local terms energy: -90.376755 where: bonds (distance) C4'-P energy: -9.997 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -17.976 flat angles P-C4'-P energy: -10.484 tors. eta vs tors. theta energy: -26.353 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 577 Temperature: 1.250000 Total energy: -285.471151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.471151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.699620 (E_RNA) where: Base-Base interactions energy: -195.879 where: short stacking energy: -70.148 Base-Backbone interact. energy: -0.827 local terms energy: -88.992804 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -17.891 flat angles C4'-P-C4' energy: -16.965 flat angles P-C4'-P energy: -15.837 tors. eta vs tors. theta energy: -15.013 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 577 Temperature: 1.300000 Total energy: -311.978099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.978099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.293546 (E_RNA) where: Base-Base interactions energy: -218.338 where: short stacking energy: -90.759 Base-Backbone interact. energy: -0.953 local terms energy: -93.002331 where: bonds (distance) C4'-P energy: -20.849 bonds (distance) P-C4' energy: -19.959 flat angles C4'-P-C4' energy: -24.255 flat angles P-C4'-P energy: -12.463 tors. eta vs tors. theta energy: -15.476 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 577 Temperature: 1.350000 Total energy: -282.775576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.775576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.058850 (E_RNA) where: Base-Base interactions energy: -191.068 where: short stacking energy: -90.577 Base-Backbone interact. energy: -1.109 local terms energy: -98.155010 where: bonds (distance) C4'-P energy: -19.905 bonds (distance) P-C4' energy: -29.727 flat angles C4'-P-C4' energy: -13.282 flat angles P-C4'-P energy: -16.257 tors. eta vs tors. theta energy: -18.985 Dist. restrs. and SS energy: 7.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 578 Temperature: 0.900000 Total energy: -416.755346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.755346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.755346 (E_RNA) where: Base-Base interactions energy: -293.208 where: short stacking energy: -124.519 Base-Backbone interact. energy: -1.454 local terms energy: -122.093457 where: bonds (distance) C4'-P energy: -25.909 bonds (distance) P-C4' energy: -26.105 flat angles C4'-P-C4' energy: -24.144 flat angles P-C4'-P energy: -18.168 tors. eta vs tors. theta energy: -27.768 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 578 Temperature: 0.950000 Total energy: -396.937870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.937870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.014115 (E_RNA) where: Base-Base interactions energy: -272.104 where: short stacking energy: -121.131 Base-Backbone interact. energy: 0.842 local terms energy: -125.751919 where: bonds (distance) C4'-P energy: -28.376 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -28.277 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -28.408 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 578 Temperature: 1.000000 Total energy: -352.996428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.996428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.001216 (E_RNA) where: Base-Base interactions energy: -237.674 where: short stacking energy: -93.926 Base-Backbone interact. energy: 0.660 local terms energy: -115.987409 where: bonds (distance) C4'-P energy: -22.990 bonds (distance) P-C4' energy: -24.230 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -21.831 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 578 Temperature: 1.050000 Total energy: -363.051488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.051488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.202253 (E_RNA) where: Base-Base interactions energy: -251.817 where: short stacking energy: -100.475 Base-Backbone interact. energy: 0.924 local terms energy: -112.309374 where: bonds (distance) C4'-P energy: -22.390 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -25.549 flat angles P-C4'-P energy: -15.304 tors. eta vs tors. theta energy: -20.558 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 578 Temperature: 1.100000 Total energy: -336.340302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.340302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.456776 (E_RNA) where: Base-Base interactions energy: -225.633 where: short stacking energy: -91.663 Base-Backbone interact. energy: -0.231 local terms energy: -110.593245 where: bonds (distance) C4'-P energy: -25.119 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -25.707 flat angles P-C4'-P energy: -14.417 tors. eta vs tors. theta energy: -20.890 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 578 Temperature: 1.150000 Total energy: -325.915021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.915021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.042184 (E_RNA) where: Base-Base interactions energy: -225.124 where: short stacking energy: -86.087 Base-Backbone interact. energy: 1.324 local terms energy: -103.419640 where: bonds (distance) C4'-P energy: -18.526 bonds (distance) P-C4' energy: -20.838 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -17.215 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.178 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 578 Temperature: 1.200000 Total energy: -337.040077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.040077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.040077 (E_RNA) where: Base-Base interactions energy: -234.261 where: short stacking energy: -100.692 Base-Backbone interact. energy: -0.041 local terms energy: -102.792978 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -22.653 flat angles C4'-P-C4' energy: -20.480 flat angles P-C4'-P energy: -13.995 tors. eta vs tors. theta energy: -21.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 578 Temperature: 1.250000 Total energy: -301.716581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.716581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.888353 (E_RNA) where: Base-Base interactions energy: -210.162 where: short stacking energy: -80.732 Base-Backbone interact. energy: 0.959 local terms energy: -92.685374 where: bonds (distance) C4'-P energy: -15.841 bonds (distance) P-C4' energy: -24.251 flat angles C4'-P-C4' energy: -22.752 flat angles P-C4'-P energy: -15.816 tors. eta vs tors. theta energy: -14.026 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 578 Temperature: 1.300000 Total energy: -299.025996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.025996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.483350 (E_RNA) where: Base-Base interactions energy: -199.387 where: short stacking energy: -82.538 Base-Backbone interact. energy: -1.118 local terms energy: -98.978187 where: bonds (distance) C4'-P energy: -23.455 bonds (distance) P-C4' energy: -24.046 flat angles C4'-P-C4' energy: -17.859 flat angles P-C4'-P energy: -16.613 tors. eta vs tors. theta energy: -17.005 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 578 Temperature: 1.350000 Total energy: -279.192983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.192983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.084466 (E_RNA) where: Base-Base interactions energy: -192.415 where: short stacking energy: -78.519 Base-Backbone interact. energy: -0.427 local terms energy: -93.243159 where: bonds (distance) C4'-P energy: -22.850 bonds (distance) P-C4' energy: -22.997 flat angles C4'-P-C4' energy: -17.799 flat angles P-C4'-P energy: -10.508 tors. eta vs tors. theta energy: -19.089 Dist. restrs. and SS energy: 6.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 579 Temperature: 0.900000 Total energy: -408.970950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.970950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.970950 (E_RNA) where: Base-Base interactions energy: -286.530 where: short stacking energy: -121.488 Base-Backbone interact. energy: -1.563 local terms energy: -120.878819 where: bonds (distance) C4'-P energy: -30.118 bonds (distance) P-C4' energy: -23.068 flat angles C4'-P-C4' energy: -23.435 flat angles P-C4'-P energy: -17.632 tors. eta vs tors. theta energy: -26.626 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 579 Temperature: 0.950000 Total energy: -386.222853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.222853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.333480 (E_RNA) where: Base-Base interactions energy: -260.786 where: short stacking energy: -100.684 Base-Backbone interact. energy: -0.606 local terms energy: -124.941736 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -22.420 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 579 Temperature: 1.000000 Total energy: -373.045998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.045998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.084481 (E_RNA) where: Base-Base interactions energy: -247.284 where: short stacking energy: -105.550 Base-Backbone interact. energy: -1.401 local terms energy: -124.399134 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -28.897 flat angles C4'-P-C4' energy: -24.968 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -23.850 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 579 Temperature: 1.050000 Total energy: -355.004299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.004299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.359510 (E_RNA) where: Base-Base interactions energy: -245.385 where: short stacking energy: -103.778 Base-Backbone interact. energy: -0.104 local terms energy: -109.870047 where: bonds (distance) C4'-P energy: -28.562 bonds (distance) P-C4' energy: -23.105 flat angles C4'-P-C4' energy: -22.524 flat angles P-C4'-P energy: -14.740 tors. eta vs tors. theta energy: -20.938 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 579 Temperature: 1.100000 Total energy: -350.318275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.318275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.360945 (E_RNA) where: Base-Base interactions energy: -242.629 where: short stacking energy: -104.147 Base-Backbone interact. energy: 2.324 local terms energy: -110.056432 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -30.150 flat angles C4'-P-C4' energy: -24.188 flat angles P-C4'-P energy: -10.708 tors. eta vs tors. theta energy: -17.429 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 579 Temperature: 1.150000 Total energy: -350.687323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.687323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.706147 (E_RNA) where: Base-Base interactions energy: -240.036 where: short stacking energy: -103.284 Base-Backbone interact. energy: 0.143 local terms energy: -110.813085 where: bonds (distance) C4'-P energy: -21.524 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -26.492 flat angles P-C4'-P energy: -16.501 tors. eta vs tors. theta energy: -23.562 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 579 Temperature: 1.200000 Total energy: -315.147299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.147299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.391583 (E_RNA) where: Base-Base interactions energy: -219.350 where: short stacking energy: -86.470 Base-Backbone interact. energy: -1.221 local terms energy: -95.199468 where: bonds (distance) C4'-P energy: -20.878 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -21.194 flat angles P-C4'-P energy: -12.841 tors. eta vs tors. theta energy: -17.870 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 579 Temperature: 1.250000 Total energy: -310.050972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.050972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.207829 (E_RNA) where: Base-Base interactions energy: -211.791 where: short stacking energy: -92.076 Base-Backbone interact. energy: -1.753 local terms energy: -96.663910 where: bonds (distance) C4'-P energy: -25.086 bonds (distance) P-C4' energy: -23.912 flat angles C4'-P-C4' energy: -16.180 flat angles P-C4'-P energy: -17.517 tors. eta vs tors. theta energy: -13.969 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 579 Temperature: 1.300000 Total energy: -296.614670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.614670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.869959 (E_RNA) where: Base-Base interactions energy: -215.222 where: short stacking energy: -86.855 Base-Backbone interact. energy: -0.415 local terms energy: -81.233417 where: bonds (distance) C4'-P energy: -15.028 bonds (distance) P-C4' energy: -17.745 flat angles C4'-P-C4' energy: -17.069 flat angles P-C4'-P energy: -14.903 tors. eta vs tors. theta energy: -16.488 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 579 Temperature: 1.350000 Total energy: -273.177053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.177053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.920589 (E_RNA) where: Base-Base interactions energy: -186.392 where: short stacking energy: -70.062 Base-Backbone interact. energy: -1.607 local terms energy: -90.921454 where: bonds (distance) C4'-P energy: -18.486 bonds (distance) P-C4' energy: -28.252 flat angles C4'-P-C4' energy: -16.188 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -10.011 Dist. restrs. and SS energy: 5.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 580 Temperature: 0.900000 Total energy: -382.565628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.565628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.701141 (E_RNA) where: Base-Base interactions energy: -261.759 where: short stacking energy: -106.534 Base-Backbone interact. energy: 0.164 local terms energy: -121.106215 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -23.065 flat angles C4'-P-C4' energy: -25.646 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -24.032 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 580 Temperature: 0.950000 Total energy: -406.679767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.679767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.709812 (E_RNA) where: Base-Base interactions energy: -280.265 where: short stacking energy: -117.242 Base-Backbone interact. energy: -1.951 local terms energy: -124.493402 where: bonds (distance) C4'-P energy: -25.472 bonds (distance) P-C4' energy: -24.649 flat angles C4'-P-C4' energy: -21.584 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -31.871 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 580 Temperature: 1.000000 Total energy: -370.861562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.861562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.867761 (E_RNA) where: Base-Base interactions energy: -247.159 where: short stacking energy: -107.709 Base-Backbone interact. energy: -0.372 local terms energy: -123.336861 where: bonds (distance) C4'-P energy: -25.318 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -27.147 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -24.012 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 580 Temperature: 1.050000 Total energy: -353.537923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.537923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.659401 (E_RNA) where: Base-Base interactions energy: -237.387 where: short stacking energy: -101.958 Base-Backbone interact. energy: 1.350 local terms energy: -117.621708 where: bonds (distance) C4'-P energy: -27.958 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -26.252 flat angles P-C4'-P energy: -13.827 tors. eta vs tors. theta energy: -23.617 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 580 Temperature: 1.100000 Total energy: -343.720516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.720516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.845877 (E_RNA) where: Base-Base interactions energy: -240.691 where: short stacking energy: -93.508 Base-Backbone interact. energy: -1.439 local terms energy: -101.716500 where: bonds (distance) C4'-P energy: -22.336 bonds (distance) P-C4' energy: -19.542 flat angles C4'-P-C4' energy: -26.009 flat angles P-C4'-P energy: -15.476 tors. eta vs tors. theta energy: -18.353 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 580 Temperature: 1.150000 Total energy: -341.738152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.738152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.194562 (E_RNA) where: Base-Base interactions energy: -229.011 where: short stacking energy: -99.441 Base-Backbone interact. energy: -0.648 local terms energy: -112.535586 where: bonds (distance) C4'-P energy: -25.074 bonds (distance) P-C4' energy: -20.038 flat angles C4'-P-C4' energy: -25.357 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -24.685 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 580 Temperature: 1.200000 Total energy: -319.355084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.355084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.741015 (E_RNA) where: Base-Base interactions energy: -221.533 where: short stacking energy: -89.518 Base-Backbone interact. energy: -1.129 local terms energy: -97.079442 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -18.045 flat angles C4'-P-C4' energy: -20.826 flat angles P-C4'-P energy: -13.739 tors. eta vs tors. theta energy: -21.335 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 580 Temperature: 1.250000 Total energy: -332.676947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.676947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.070227 (E_RNA) where: Base-Base interactions energy: -223.623 where: short stacking energy: -97.020 Base-Backbone interact. energy: -1.103 local terms energy: -108.719460 where: bonds (distance) C4'-P energy: -23.694 bonds (distance) P-C4' energy: -24.865 flat angles C4'-P-C4' energy: -20.542 flat angles P-C4'-P energy: -13.444 tors. eta vs tors. theta energy: -26.175 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 580 Temperature: 1.300000 Total energy: -302.240231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.240231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.493545 (E_RNA) where: Base-Base interactions energy: -214.875 where: short stacking energy: -87.743 Base-Backbone interact. energy: -0.226 local terms energy: -87.392807 where: bonds (distance) C4'-P energy: -13.559 bonds (distance) P-C4' energy: -20.674 flat angles C4'-P-C4' energy: -19.960 flat angles P-C4'-P energy: -16.748 tors. eta vs tors. theta energy: -16.453 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 580 Temperature: 1.350000 Total energy: -263.872881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.872881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.606660 (E_RNA) where: Base-Base interactions energy: -191.841 where: short stacking energy: -78.034 Base-Backbone interact. energy: -0.828 local terms energy: -78.936953 where: bonds (distance) C4'-P energy: -10.007 bonds (distance) P-C4' energy: -19.366 flat angles C4'-P-C4' energy: -22.990 flat angles P-C4'-P energy: -9.078 tors. eta vs tors. theta energy: -17.495 Dist. restrs. and SS energy: 7.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 581 Temperature: 0.900000 Total energy: -408.697472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.697472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.764108 (E_RNA) where: Base-Base interactions energy: -273.185 where: short stacking energy: -121.744 Base-Backbone interact. energy: -0.734 local terms energy: -134.845591 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -33.253 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 581 Temperature: 0.950000 Total energy: -400.100563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.100563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.163923 (E_RNA) where: Base-Base interactions energy: -278.442 where: short stacking energy: -116.279 Base-Backbone interact. energy: -0.777 local terms energy: -120.944782 where: bonds (distance) C4'-P energy: -19.206 bonds (distance) P-C4' energy: -32.191 flat angles C4'-P-C4' energy: -25.802 flat angles P-C4'-P energy: -14.470 tors. eta vs tors. theta energy: -29.276 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 581 Temperature: 1.000000 Total energy: -351.745321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.745321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.805678 (E_RNA) where: Base-Base interactions energy: -247.685 where: short stacking energy: -107.132 Base-Backbone interact. energy: -0.546 local terms energy: -103.575351 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -15.911 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: -15.521 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 581 Temperature: 1.050000 Total energy: -348.044039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.044039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.353747 (E_RNA) where: Base-Base interactions energy: -235.030 where: short stacking energy: -90.324 Base-Backbone interact. energy: 0.273 local terms energy: -113.596740 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -19.155 tors. eta vs tors. theta energy: -18.962 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 581 Temperature: 1.100000 Total energy: -339.192082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.192082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.253871 (E_RNA) where: Base-Base interactions energy: -244.194 where: short stacking energy: -105.536 Base-Backbone interact. energy: -0.432 local terms energy: -94.628482 where: bonds (distance) C4'-P energy: -12.171 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -20.131 flat angles P-C4'-P energy: -11.328 tors. eta vs tors. theta energy: -24.277 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 581 Temperature: 1.150000 Total energy: -334.467543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.467543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.287390 (E_RNA) where: Base-Base interactions energy: -240.193 where: short stacking energy: -107.850 Base-Backbone interact. energy: -0.318 local terms energy: -94.776156 where: bonds (distance) C4'-P energy: -20.168 bonds (distance) P-C4' energy: -20.221 flat angles C4'-P-C4' energy: -17.953 flat angles P-C4'-P energy: -12.023 tors. eta vs tors. theta energy: -24.411 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 581 Temperature: 1.200000 Total energy: -302.111969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.111969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.411429 (E_RNA) where: Base-Base interactions energy: -211.721 where: short stacking energy: -76.262 Base-Backbone interact. energy: -0.545 local terms energy: -90.145510 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -15.912 flat angles P-C4'-P energy: -13.059 tors. eta vs tors. theta energy: -11.324 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 581 Temperature: 1.250000 Total energy: -330.072259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.072259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.098374 (E_RNA) where: Base-Base interactions energy: -236.776 where: short stacking energy: -96.762 Base-Backbone interact. energy: -0.503 local terms energy: -93.734338 where: bonds (distance) C4'-P energy: -15.700 bonds (distance) P-C4' energy: -24.004 flat angles C4'-P-C4' energy: -23.973 flat angles P-C4'-P energy: -7.791 tors. eta vs tors. theta energy: -22.267 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.915 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 581 Temperature: 1.300000 Total energy: -292.876379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.876379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.998063 (E_RNA) where: Base-Base interactions energy: -205.001 where: short stacking energy: -85.535 Base-Backbone interact. energy: -1.102 local terms energy: -86.895327 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -19.808 flat angles P-C4'-P energy: -9.990 tors. eta vs tors. theta energy: -9.139 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 581 Temperature: 1.350000 Total energy: -288.777603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.777603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.325583 (E_RNA) where: Base-Base interactions energy: -210.258 where: short stacking energy: -78.964 Base-Backbone interact. energy: -0.660 local terms energy: -86.111669 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -23.114 flat angles C4'-P-C4' energy: -15.240 flat angles P-C4'-P energy: -10.623 tors. eta vs tors. theta energy: -15.424 Dist. restrs. and SS energy: 6.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.704 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 582 Temperature: 0.900000 Total energy: -403.478129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.478129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.516342 (E_RNA) where: Base-Base interactions energy: -274.088 where: short stacking energy: -118.578 Base-Backbone interact. energy: -1.553 local terms energy: -127.875735 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -22.547 flat angles C4'-P-C4' energy: -27.825 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: -30.694 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 582 Temperature: 0.950000 Total energy: -408.015879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.015879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.266504 (E_RNA) where: Base-Base interactions energy: -273.870 where: short stacking energy: -117.663 Base-Backbone interact. energy: -0.304 local terms energy: -134.092663 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -26.096 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -30.181 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 582 Temperature: 1.000000 Total energy: -373.996892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.996892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.118083 (E_RNA) where: Base-Base interactions energy: -260.875 where: short stacking energy: -110.873 Base-Backbone interact. energy: -1.897 local terms energy: -111.345756 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -27.689 flat angles C4'-P-C4' energy: -21.631 flat angles P-C4'-P energy: -12.128 tors. eta vs tors. theta energy: -25.687 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 582 Temperature: 1.050000 Total energy: -335.302673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.302673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.329991 (E_RNA) where: Base-Base interactions energy: -235.562 where: short stacking energy: -90.286 Base-Backbone interact. energy: -0.324 local terms energy: -99.444330 where: bonds (distance) C4'-P energy: -14.975 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -18.340 tors. eta vs tors. theta energy: -11.592 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 582 Temperature: 1.100000 Total energy: -342.579641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.579641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.903053 (E_RNA) where: Base-Base interactions energy: -242.226 where: short stacking energy: -100.354 Base-Backbone interact. energy: -0.333 local terms energy: -100.344278 where: bonds (distance) C4'-P energy: -18.785 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -17.630 flat angles P-C4'-P energy: -14.734 tors. eta vs tors. theta energy: -23.695 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 582 Temperature: 1.150000 Total energy: -354.524706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.524706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.758568 (E_RNA) where: Base-Base interactions energy: -244.795 where: short stacking energy: -102.713 Base-Backbone interact. energy: -1.405 local terms energy: -108.559143 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -17.935 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -13.800 tors. eta vs tors. theta energy: -25.271 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 582 Temperature: 1.200000 Total energy: -310.211516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.211516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.245715 (E_RNA) where: Base-Base interactions energy: -217.734 where: short stacking energy: -89.112 Base-Backbone interact. energy: -0.470 local terms energy: -92.041157 where: bonds (distance) C4'-P energy: -15.416 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -15.124 flat angles P-C4'-P energy: -16.629 tors. eta vs tors. theta energy: -21.355 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 582 Temperature: 1.250000 Total energy: -307.453407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.453407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.882626 (E_RNA) where: Base-Base interactions energy: -212.259 where: short stacking energy: -82.135 Base-Backbone interact. energy: -0.450 local terms energy: -95.173997 where: bonds (distance) C4'-P energy: -18.225 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -20.006 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -13.261 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 582 Temperature: 1.300000 Total energy: -297.950360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.950360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.530984 (E_RNA) where: Base-Base interactions energy: -215.406 where: short stacking energy: -88.760 Base-Backbone interact. energy: 0.240 local terms energy: -89.565166 where: bonds (distance) C4'-P energy: -18.781 bonds (distance) P-C4' energy: -21.554 flat angles C4'-P-C4' energy: -20.584 flat angles P-C4'-P energy: -11.721 tors. eta vs tors. theta energy: -16.925 Dist. restrs. and SS energy: 6.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 582 Temperature: 1.350000 Total energy: -283.370020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.370020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.267608 (E_RNA) where: Base-Base interactions energy: -203.496 where: short stacking energy: -79.346 Base-Backbone interact. energy: -0.928 local terms energy: -79.843066 where: bonds (distance) C4'-P energy: -22.395 bonds (distance) P-C4' energy: -15.552 flat angles C4'-P-C4' energy: -12.981 flat angles P-C4'-P energy: -15.974 tors. eta vs tors. theta energy: -12.940 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 583 Temperature: 0.900000 Total energy: -404.017234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.017234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.121097 (E_RNA) where: Base-Base interactions energy: -277.567 where: short stacking energy: -116.763 Base-Backbone interact. energy: -0.964 local terms energy: -125.589437 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -24.697 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -29.734 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 583 Temperature: 0.950000 Total energy: -394.967691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.967691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.991940 (E_RNA) where: Base-Base interactions energy: -271.750 where: short stacking energy: -123.183 Base-Backbone interact. energy: -0.491 local terms energy: -122.751410 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -14.764 tors. eta vs tors. theta energy: -29.178 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 583 Temperature: 1.000000 Total energy: -383.303758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.303758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.371560 (E_RNA) where: Base-Base interactions energy: -266.390 where: short stacking energy: -114.544 Base-Backbone interact. energy: -1.372 local terms energy: -115.609062 where: bonds (distance) C4'-P energy: -23.418 bonds (distance) P-C4' energy: -21.874 flat angles C4'-P-C4' energy: -26.323 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -24.951 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 583 Temperature: 1.050000 Total energy: -376.185626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.185626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.308076 (E_RNA) where: Base-Base interactions energy: -254.898 where: short stacking energy: -111.722 Base-Backbone interact. energy: -0.303 local terms energy: -121.106147 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -22.276 flat angles C4'-P-C4' energy: -27.796 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: -27.994 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 583 Temperature: 1.100000 Total energy: -333.669254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.669254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.942551 (E_RNA) where: Base-Base interactions energy: -237.229 where: short stacking energy: -99.381 Base-Backbone interact. energy: -0.494 local terms energy: -96.220280 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -15.864 flat angles C4'-P-C4' energy: -26.679 flat angles P-C4'-P energy: -17.199 tors. eta vs tors. theta energy: -14.217 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 583 Temperature: 1.150000 Total energy: -340.100051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.100051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.157399 (E_RNA) where: Base-Base interactions energy: -231.301 where: short stacking energy: -105.227 Base-Backbone interact. energy: -0.927 local terms energy: -107.929464 where: bonds (distance) C4'-P energy: -22.826 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -28.030 flat angles P-C4'-P energy: -8.705 tors. eta vs tors. theta energy: -21.487 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 583 Temperature: 1.200000 Total energy: -328.775597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.775597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.782935 (E_RNA) where: Base-Base interactions energy: -229.283 where: short stacking energy: -97.696 Base-Backbone interact. energy: 0.112 local terms energy: -99.611745 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -19.716 flat angles C4'-P-C4' energy: -24.652 flat angles P-C4'-P energy: -6.743 tors. eta vs tors. theta energy: -23.610 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 583 Temperature: 1.250000 Total energy: -307.171151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.171151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.436948 (E_RNA) where: Base-Base interactions energy: -216.995 where: short stacking energy: -88.373 Base-Backbone interact. energy: -0.331 local terms energy: -97.110773 where: bonds (distance) C4'-P energy: -22.195 bonds (distance) P-C4' energy: -18.797 flat angles C4'-P-C4' energy: -20.997 flat angles P-C4'-P energy: -6.290 tors. eta vs tors. theta energy: -28.831 Dist. restrs. and SS energy: 7.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 583 Temperature: 1.300000 Total energy: -284.325804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.325804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.006099 (E_RNA) where: Base-Base interactions energy: -212.678 where: short stacking energy: -75.425 Base-Backbone interact. energy: 0.554 local terms energy: -72.979893 where: bonds (distance) C4'-P energy: -21.285 bonds (distance) P-C4' energy: -10.955 flat angles C4'-P-C4' energy: -22.559 flat angles P-C4'-P energy: -6.579 tors. eta vs tors. theta energy: -11.602 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 583 Temperature: 1.350000 Total energy: -294.462251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.462251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.699010 (E_RNA) where: Base-Base interactions energy: -199.443 where: short stacking energy: -70.864 Base-Backbone interact. energy: -0.182 local terms energy: -95.598921 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -20.946 flat angles P-C4'-P energy: -14.625 tors. eta vs tors. theta energy: -11.868 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 584 Temperature: 0.900000 Total energy: -403.055409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.055409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.104404 (E_RNA) where: Base-Base interactions energy: -271.922 where: short stacking energy: -114.131 Base-Backbone interact. energy: -1.072 local terms energy: -130.109783 where: bonds (distance) C4'-P energy: -29.446 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -26.284 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -30.250 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 584 Temperature: 0.950000 Total energy: -397.386832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.386832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.555808 (E_RNA) where: Base-Base interactions energy: -277.761 where: short stacking energy: -124.730 Base-Backbone interact. energy: -0.299 local terms energy: -119.495983 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -23.142 flat angles P-C4'-P energy: -17.360 tors. eta vs tors. theta energy: -30.201 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 584 Temperature: 1.000000 Total energy: -376.926364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.926364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.926364 (E_RNA) where: Base-Base interactions energy: -268.753 where: short stacking energy: -110.073 Base-Backbone interact. energy: 2.391 local terms energy: -110.563823 where: bonds (distance) C4'-P energy: -24.166 bonds (distance) P-C4' energy: -26.132 flat angles C4'-P-C4' energy: -25.971 flat angles P-C4'-P energy: -12.180 tors. eta vs tors. theta energy: -22.115 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 584 Temperature: 1.050000 Total energy: -359.090208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.090208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.217171 (E_RNA) where: Base-Base interactions energy: -247.438 where: short stacking energy: -108.188 Base-Backbone interact. energy: -0.684 local terms energy: -111.094252 where: bonds (distance) C4'-P energy: -21.355 bonds (distance) P-C4' energy: -20.697 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -19.681 tors. eta vs tors. theta energy: -20.288 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 584 Temperature: 1.100000 Total energy: -336.888606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.888606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.901616 (E_RNA) where: Base-Base interactions energy: -229.942 where: short stacking energy: -90.608 Base-Backbone interact. energy: -1.550 local terms energy: -105.409508 where: bonds (distance) C4'-P energy: -17.329 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -22.384 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -20.062 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 584 Temperature: 1.150000 Total energy: -327.862942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.862942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.956688 (E_RNA) where: Base-Base interactions energy: -234.368 where: short stacking energy: -93.126 Base-Backbone interact. energy: -0.472 local terms energy: -93.116952 where: bonds (distance) C4'-P energy: -15.788 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -26.575 flat angles P-C4'-P energy: -7.413 tors. eta vs tors. theta energy: -16.752 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 584 Temperature: 1.200000 Total energy: -325.187964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.187964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.371306 (E_RNA) where: Base-Base interactions energy: -219.851 where: short stacking energy: -91.321 Base-Backbone interact. energy: -0.490 local terms energy: -105.029847 where: bonds (distance) C4'-P energy: -20.047 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -25.192 flat angles P-C4'-P energy: -9.063 tors. eta vs tors. theta energy: -21.033 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 584 Temperature: 1.250000 Total energy: -311.468491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.468491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.558832 (E_RNA) where: Base-Base interactions energy: -209.832 where: short stacking energy: -93.714 Base-Backbone interact. energy: -0.510 local terms energy: -109.476178 where: bonds (distance) C4'-P energy: -24.320 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -24.189 flat angles P-C4'-P energy: -10.943 tors. eta vs tors. theta energy: -23.682 Dist. restrs. and SS energy: 7.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.259 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 584 Temperature: 1.300000 Total energy: -308.537085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.537085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.298908 (E_RNA) where: Base-Base interactions energy: -203.418 where: short stacking energy: -82.918 Base-Backbone interact. energy: -0.779 local terms energy: -105.101573 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -23.603 flat angles C4'-P-C4' energy: -22.831 flat angles P-C4'-P energy: -14.340 tors. eta vs tors. theta energy: -17.419 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 584 Temperature: 1.350000 Total energy: -280.104197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.104197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.244762 (E_RNA) where: Base-Base interactions energy: -194.175 where: short stacking energy: -80.814 Base-Backbone interact. energy: -0.635 local terms energy: -85.435146 where: bonds (distance) C4'-P energy: -19.728 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -17.619 flat angles P-C4'-P energy: -11.614 tors. eta vs tors. theta energy: -14.739 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 585 Temperature: 0.900000 Total energy: -424.027361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.027361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.031534 (E_RNA) where: Base-Base interactions energy: -287.631 where: short stacking energy: -126.575 Base-Backbone interact. energy: -2.120 local terms energy: -134.280551 where: bonds (distance) C4'-P energy: -28.847 bonds (distance) P-C4' energy: -25.653 flat angles C4'-P-C4' energy: -28.492 flat angles P-C4'-P energy: -18.469 tors. eta vs tors. theta energy: -32.821 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 585 Temperature: 0.950000 Total energy: -422.050616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.050616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.194416 (E_RNA) where: Base-Base interactions energy: -281.326 where: short stacking energy: -128.593 Base-Backbone interact. energy: -0.853 local terms energy: -140.014742 where: bonds (distance) C4'-P energy: -30.572 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -27.911 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -30.011 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 585 Temperature: 1.000000 Total energy: -370.843635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.843635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.444863 (E_RNA) where: Base-Base interactions energy: -258.083 where: short stacking energy: -112.199 Base-Backbone interact. energy: -1.539 local terms energy: -111.822966 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -24.803 flat angles P-C4'-P energy: -16.578 tors. eta vs tors. theta energy: -24.667 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 585 Temperature: 1.050000 Total energy: -361.887660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.887660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.061717 (E_RNA) where: Base-Base interactions energy: -250.196 where: short stacking energy: -112.329 Base-Backbone interact. energy: -0.004 local terms energy: -111.861972 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -20.082 flat angles C4'-P-C4' energy: -27.604 flat angles P-C4'-P energy: -18.385 tors. eta vs tors. theta energy: -22.265 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 585 Temperature: 1.100000 Total energy: -353.194484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.194484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.326129 (E_RNA) where: Base-Base interactions energy: -236.742 where: short stacking energy: -98.065 Base-Backbone interact. energy: -1.430 local terms energy: -115.626743 where: bonds (distance) C4'-P energy: -26.596 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -23.502 flat angles P-C4'-P energy: -16.608 tors. eta vs tors. theta energy: -21.645 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 585 Temperature: 1.150000 Total energy: -321.401979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.401979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.496421 (E_RNA) where: Base-Base interactions energy: -222.973 where: short stacking energy: -80.054 Base-Backbone interact. energy: -0.566 local terms energy: -97.957658 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -19.672 flat angles P-C4'-P energy: -10.849 tors. eta vs tors. theta energy: -13.292 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 585 Temperature: 1.200000 Total energy: -337.047986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.047986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.076407 (E_RNA) where: Base-Base interactions energy: -226.243 where: short stacking energy: -88.924 Base-Backbone interact. energy: -0.294 local terms energy: -110.538700 where: bonds (distance) C4'-P energy: -22.870 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -21.005 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: -23.650 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 585 Temperature: 1.250000 Total energy: -307.235537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.235537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.555133 (E_RNA) where: Base-Base interactions energy: -219.394 where: short stacking energy: -93.704 Base-Backbone interact. energy: -0.632 local terms energy: -95.529386 where: bonds (distance) C4'-P energy: -22.502 bonds (distance) P-C4' energy: -20.069 flat angles C4'-P-C4' energy: -19.455 flat angles P-C4'-P energy: -16.597 tors. eta vs tors. theta energy: -16.907 Dist. restrs. and SS energy: 8.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 585 Temperature: 1.300000 Total energy: -304.117303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.117303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.024697 (E_RNA) where: Base-Base interactions energy: -207.944 where: short stacking energy: -86.239 Base-Backbone interact. energy: -1.466 local terms energy: -100.614209 where: bonds (distance) C4'-P energy: -25.144 bonds (distance) P-C4' energy: -20.716 flat angles C4'-P-C4' energy: -18.451 flat angles P-C4'-P energy: -14.610 tors. eta vs tors. theta energy: -21.693 Dist. restrs. and SS energy: 5.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 585 Temperature: 1.350000 Total energy: -288.364824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.364824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.150112 (E_RNA) where: Base-Base interactions energy: -203.696 where: short stacking energy: -82.286 Base-Backbone interact. energy: -0.489 local terms energy: -86.800309 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -13.766 flat angles C4'-P-C4' energy: -19.209 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -15.341 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.835 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 586 Temperature: 0.900000 Total energy: -424.618274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.618274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.671964 (E_RNA) where: Base-Base interactions energy: -285.317 where: short stacking energy: -129.069 Base-Backbone interact. energy: -0.950 local terms energy: -138.405731 where: bonds (distance) C4'-P energy: -29.102 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -24.016 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -35.389 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 586 Temperature: 0.950000 Total energy: -398.312917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.312917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.603031 (E_RNA) where: Base-Base interactions energy: -272.470 where: short stacking energy: -120.144 Base-Backbone interact. energy: 0.902 local terms energy: -127.035572 where: bonds (distance) C4'-P energy: -24.224 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -15.537 tors. eta vs tors. theta energy: -33.305 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 586 Temperature: 1.000000 Total energy: -370.955458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.955458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.961045 (E_RNA) where: Base-Base interactions energy: -247.601 where: short stacking energy: -105.551 Base-Backbone interact. energy: -0.488 local terms energy: -122.872160 where: bonds (distance) C4'-P energy: -28.453 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -23.056 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -24.408 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 586 Temperature: 1.050000 Total energy: -360.804682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.804682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.925955 (E_RNA) where: Base-Base interactions energy: -258.475 where: short stacking energy: -106.617 Base-Backbone interact. energy: -1.238 local terms energy: -101.213533 where: bonds (distance) C4'-P energy: -26.312 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -13.586 flat angles P-C4'-P energy: -18.303 tors. eta vs tors. theta energy: -17.389 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 586 Temperature: 1.100000 Total energy: -349.516769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.516769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.645359 (E_RNA) where: Base-Base interactions energy: -234.572 where: short stacking energy: -97.408 Base-Backbone interact. energy: -0.943 local terms energy: -114.602822 where: bonds (distance) C4'-P energy: -20.362 bonds (distance) P-C4' energy: -29.216 flat angles C4'-P-C4' energy: -24.212 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -21.455 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 586 Temperature: 1.150000 Total energy: -338.314304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.314304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.408435 (E_RNA) where: Base-Base interactions energy: -237.784 where: short stacking energy: -100.388 Base-Backbone interact. energy: -0.897 local terms energy: -99.728365 where: bonds (distance) C4'-P energy: -19.792 bonds (distance) P-C4' energy: -21.919 flat angles C4'-P-C4' energy: -20.595 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -17.575 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 586 Temperature: 1.200000 Total energy: -322.291402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.291402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.336292 (E_RNA) where: Base-Base interactions energy: -225.219 where: short stacking energy: -87.897 Base-Backbone interact. energy: -0.990 local terms energy: -96.127187 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -23.520 flat angles C4'-P-C4' energy: -20.631 flat angles P-C4'-P energy: -10.551 tors. eta vs tors. theta energy: -21.994 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 586 Temperature: 1.250000 Total energy: -327.895138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.895138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.505253 (E_RNA) where: Base-Base interactions energy: -223.419 where: short stacking energy: -88.452 Base-Backbone interact. energy: -1.068 local terms energy: -111.018223 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -22.852 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -18.369 Dist. restrs. and SS energy: 7.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 586 Temperature: 1.300000 Total energy: -299.507802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.507802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.978637 (E_RNA) where: Base-Base interactions energy: -214.593 where: short stacking energy: -82.917 Base-Backbone interact. energy: -1.029 local terms energy: -84.357270 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -15.600 flat angles C4'-P-C4' energy: -21.307 flat angles P-C4'-P energy: -13.255 tors. eta vs tors. theta energy: -10.749 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 586 Temperature: 1.350000 Total energy: -294.376236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.376236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.955084 (E_RNA) where: Base-Base interactions energy: -216.098 where: short stacking energy: -77.010 Base-Backbone interact. energy: -1.434 local terms energy: -77.423238 where: bonds (distance) C4'-P energy: -10.081 bonds (distance) P-C4' energy: -17.272 flat angles C4'-P-C4' energy: -24.981 flat angles P-C4'-P energy: -14.227 tors. eta vs tors. theta energy: -10.862 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 587 Temperature: 0.900000 Total energy: -428.580960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.580960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.645059 (E_RNA) where: Base-Base interactions energy: -295.300 where: short stacking energy: -132.899 Base-Backbone interact. energy: 1.415 local terms energy: -134.759715 where: bonds (distance) C4'-P energy: -27.826 bonds (distance) P-C4' energy: -25.621 flat angles C4'-P-C4' energy: -28.030 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -32.700 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 587 Temperature: 0.950000 Total energy: -392.198141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.198141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.424180 (E_RNA) where: Base-Base interactions energy: -271.105 where: short stacking energy: -117.963 Base-Backbone interact. energy: -0.706 local terms energy: -120.613237 where: bonds (distance) C4'-P energy: -22.652 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -26.422 flat angles P-C4'-P energy: -15.064 tors. eta vs tors. theta energy: -27.938 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 587 Temperature: 1.000000 Total energy: -373.324662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.324662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.438007 (E_RNA) where: Base-Base interactions energy: -259.997 where: short stacking energy: -115.528 Base-Backbone interact. energy: 0.916 local terms energy: -114.357316 where: bonds (distance) C4'-P energy: -20.142 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -22.780 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -25.025 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 587 Temperature: 1.050000 Total energy: -358.874021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.874021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.100121 (E_RNA) where: Base-Base interactions energy: -250.925 where: short stacking energy: -98.969 Base-Backbone interact. energy: -1.391 local terms energy: -106.784488 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -20.024 flat angles P-C4'-P energy: -17.801 tors. eta vs tors. theta energy: -18.018 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 587 Temperature: 1.100000 Total energy: -320.688820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.688820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.868269 (E_RNA) where: Base-Base interactions energy: -224.542 where: short stacking energy: -91.865 Base-Backbone interact. energy: 0.491 local terms energy: -98.038227 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -16.711 flat angles C4'-P-C4' energy: -21.997 flat angles P-C4'-P energy: -12.540 tors. eta vs tors. theta energy: -21.243 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.220 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 587 Temperature: 1.150000 Total energy: -347.205569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.205569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.315553 (E_RNA) where: Base-Base interactions energy: -247.096 where: short stacking energy: -102.529 Base-Backbone interact. energy: -0.287 local terms energy: -99.932026 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -22.392 flat angles C4'-P-C4' energy: -21.924 flat angles P-C4'-P energy: -13.629 tors. eta vs tors. theta energy: -18.502 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 587 Temperature: 1.200000 Total energy: -311.605859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.605859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.736870 (E_RNA) where: Base-Base interactions energy: -215.410 where: short stacking energy: -83.850 Base-Backbone interact. energy: 2.260 local terms energy: -100.340986 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -17.340 flat angles P-C4'-P energy: -11.905 tors. eta vs tors. theta energy: -20.196 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.754 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 587 Temperature: 1.250000 Total energy: -306.158825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.158825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.199479 (E_RNA) where: Base-Base interactions energy: -213.509 where: short stacking energy: -85.195 Base-Backbone interact. energy: -0.802 local terms energy: -99.895546 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -26.041 flat angles C4'-P-C4' energy: -21.001 flat angles P-C4'-P energy: -16.068 tors. eta vs tors. theta energy: -14.633 Dist. restrs. and SS energy: 8.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 587 Temperature: 1.300000 Total energy: -305.729263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.729263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.976953 (E_RNA) where: Base-Base interactions energy: -214.514 where: short stacking energy: -86.596 Base-Backbone interact. energy: -0.173 local terms energy: -91.290319 where: bonds (distance) C4'-P energy: -21.193 bonds (distance) P-C4' energy: -19.215 flat angles C4'-P-C4' energy: -22.362 flat angles P-C4'-P energy: -15.460 tors. eta vs tors. theta energy: -13.059 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 587 Temperature: 1.350000 Total energy: -282.806318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.806318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.262580 (E_RNA) where: Base-Base interactions energy: -197.154 where: short stacking energy: -76.738 Base-Backbone interact. energy: -0.170 local terms energy: -85.939121 where: bonds (distance) C4'-P energy: -23.285 bonds (distance) P-C4' energy: -21.074 flat angles C4'-P-C4' energy: -14.245 flat angles P-C4'-P energy: -15.527 tors. eta vs tors. theta energy: -11.809 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 588 Temperature: 0.900000 Total energy: -428.152957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.152957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.423658 (E_RNA) where: Base-Base interactions energy: -290.698 where: short stacking energy: -131.078 Base-Backbone interact. energy: -1.270 local terms energy: -136.455293 where: bonds (distance) C4'-P energy: -24.775 bonds (distance) P-C4' energy: -29.218 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -34.509 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 588 Temperature: 0.950000 Total energy: -374.900834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.900834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.992044 (E_RNA) where: Base-Base interactions energy: -262.372 where: short stacking energy: -109.637 Base-Backbone interact. energy: -0.478 local terms energy: -112.142623 where: bonds (distance) C4'-P energy: -19.908 bonds (distance) P-C4' energy: -26.834 flat angles C4'-P-C4' energy: -20.385 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -25.840 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 588 Temperature: 1.000000 Total energy: -362.986924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.986924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.036002 (E_RNA) where: Base-Base interactions energy: -254.548 where: short stacking energy: -97.931 Base-Backbone interact. energy: -1.508 local terms energy: -106.980202 where: bonds (distance) C4'-P energy: -20.394 bonds (distance) P-C4' energy: -28.425 flat angles C4'-P-C4' energy: -21.623 flat angles P-C4'-P energy: -16.878 tors. eta vs tors. theta energy: -19.660 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 588 Temperature: 1.050000 Total energy: -353.678889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.678889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.823245 (E_RNA) where: Base-Base interactions energy: -240.803 where: short stacking energy: -98.241 Base-Backbone interact. energy: 1.338 local terms energy: -114.357651 where: bonds (distance) C4'-P energy: -25.487 bonds (distance) P-C4' energy: -28.392 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -13.299 tors. eta vs tors. theta energy: -18.111 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 588 Temperature: 1.100000 Total energy: -344.778091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.778091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.009214 (E_RNA) where: Base-Base interactions energy: -239.942 where: short stacking energy: -106.160 Base-Backbone interact. energy: -0.540 local terms energy: -104.527056 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -19.981 flat angles P-C4'-P energy: -16.513 tors. eta vs tors. theta energy: -18.531 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 588 Temperature: 1.150000 Total energy: -337.965806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.965806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.995246 (E_RNA) where: Base-Base interactions energy: -242.091 where: short stacking energy: -94.826 Base-Backbone interact. energy: -0.216 local terms energy: -96.616260 where: bonds (distance) C4'-P energy: -22.444 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -24.862 flat angles P-C4'-P energy: -9.910 tors. eta vs tors. theta energy: -18.572 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.928 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 588 Temperature: 1.200000 Total energy: -334.036964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.036964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.050226 (E_RNA) where: Base-Base interactions energy: -230.894 where: short stacking energy: -99.346 Base-Backbone interact. energy: -0.074 local terms energy: -105.076293 where: bonds (distance) C4'-P energy: -18.425 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -23.209 flat angles P-C4'-P energy: -15.995 tors. eta vs tors. theta energy: -23.133 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.995 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 588 Temperature: 1.250000 Total energy: -319.848450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.848450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.809924 (E_RNA) where: Base-Base interactions energy: -225.741 where: short stacking energy: -90.647 Base-Backbone interact. energy: -1.473 local terms energy: -99.595157 where: bonds (distance) C4'-P energy: -17.022 bonds (distance) P-C4' energy: -28.285 flat angles C4'-P-C4' energy: -20.741 flat angles P-C4'-P energy: -8.718 tors. eta vs tors. theta energy: -24.830 Dist. restrs. and SS energy: 6.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 588 Temperature: 1.300000 Total energy: -322.256598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.256598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.460633 (E_RNA) where: Base-Base interactions energy: -212.117 where: short stacking energy: -84.668 Base-Backbone interact. energy: -1.146 local terms energy: -109.197042 where: bonds (distance) C4'-P energy: -23.028 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -22.698 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -19.738 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 588 Temperature: 1.350000 Total energy: -286.471394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.471394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.289644 (E_RNA) where: Base-Base interactions energy: -205.979 where: short stacking energy: -82.597 Base-Backbone interact. energy: -0.832 local terms energy: -80.479128 where: bonds (distance) C4'-P energy: -14.574 bonds (distance) P-C4' energy: -24.594 flat angles C4'-P-C4' energy: -16.652 flat angles P-C4'-P energy: -11.327 tors. eta vs tors. theta energy: -13.332 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 589 Temperature: 0.900000 Total energy: -406.985783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.985783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.322816 (E_RNA) where: Base-Base interactions energy: -283.717 where: short stacking energy: -131.545 Base-Backbone interact. energy: -2.270 local terms energy: -121.335443 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -19.580 flat angles C4'-P-C4' energy: -25.468 flat angles P-C4'-P energy: -15.144 tors. eta vs tors. theta energy: -35.338 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 589 Temperature: 0.950000 Total energy: -379.258691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.258691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.287676 (E_RNA) where: Base-Base interactions energy: -266.437 where: short stacking energy: -110.792 Base-Backbone interact. energy: -0.011 local terms energy: -112.839738 where: bonds (distance) C4'-P energy: -27.636 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -18.367 flat angles P-C4'-P energy: -15.216 tors. eta vs tors. theta energy: -24.557 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 589 Temperature: 1.000000 Total energy: -381.723856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.723856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.943508 (E_RNA) where: Base-Base interactions energy: -270.358 where: short stacking energy: -111.377 Base-Backbone interact. energy: -1.590 local terms energy: -109.995161 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -22.444 flat angles C4'-P-C4' energy: -26.714 flat angles P-C4'-P energy: -9.042 tors. eta vs tors. theta energy: -29.332 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 589 Temperature: 1.050000 Total energy: -356.925893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.925893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.022153 (E_RNA) where: Base-Base interactions energy: -247.877 where: short stacking energy: -109.285 Base-Backbone interact. energy: -0.283 local terms energy: -108.862140 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -24.133 flat angles P-C4'-P energy: -13.775 tors. eta vs tors. theta energy: -21.718 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 589 Temperature: 1.100000 Total energy: -355.295310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.295310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.489921 (E_RNA) where: Base-Base interactions energy: -256.418 where: short stacking energy: -106.299 Base-Backbone interact. energy: -0.159 local terms energy: -98.912743 where: bonds (distance) C4'-P energy: -18.230 bonds (distance) P-C4' energy: -19.161 flat angles C4'-P-C4' energy: -27.005 flat angles P-C4'-P energy: -16.852 tors. eta vs tors. theta energy: -17.664 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 589 Temperature: 1.150000 Total energy: -330.884596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.884596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.928450 (E_RNA) where: Base-Base interactions energy: -220.444 where: short stacking energy: -78.400 Base-Backbone interact. energy: -0.583 local terms energy: -109.901156 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -25.719 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -14.091 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 589 Temperature: 1.200000 Total energy: -320.751630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.751630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.116778 (E_RNA) where: Base-Base interactions energy: -225.464 where: short stacking energy: -95.257 Base-Backbone interact. energy: 3.053 local terms energy: -98.706075 where: bonds (distance) C4'-P energy: -20.698 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -21.832 flat angles P-C4'-P energy: -14.098 tors. eta vs tors. theta energy: -16.421 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 589 Temperature: 1.250000 Total energy: -329.592456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.592456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.744706 (E_RNA) where: Base-Base interactions energy: -231.458 where: short stacking energy: -98.672 Base-Backbone interact. energy: -1.051 local terms energy: -97.236131 where: bonds (distance) C4'-P energy: -20.312 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -15.184 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -25.397 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 589 Temperature: 1.300000 Total energy: -311.383000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.383000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.620985 (E_RNA) where: Base-Base interactions energy: -219.143 where: short stacking energy: -84.467 Base-Backbone interact. energy: -1.629 local terms energy: -99.848806 where: bonds (distance) C4'-P energy: -24.887 bonds (distance) P-C4' energy: -20.520 flat angles C4'-P-C4' energy: -26.137 flat angles P-C4'-P energy: -13.250 tors. eta vs tors. theta energy: -15.056 Dist. restrs. and SS energy: 9.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 589 Temperature: 1.350000 Total energy: -281.026883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.026883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.507739 (E_RNA) where: Base-Base interactions energy: -199.569 where: short stacking energy: -71.712 Base-Backbone interact. energy: -0.423 local terms energy: -81.514991 where: bonds (distance) C4'-P energy: -11.280 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -5.274 tors. eta vs tors. theta energy: -12.133 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 590 Temperature: 0.900000 Total energy: -410.745839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.745839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.755425 (E_RNA) where: Base-Base interactions energy: -280.821 where: short stacking energy: -126.113 Base-Backbone interact. energy: -1.087 local terms energy: -128.847082 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -24.655 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -34.900 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 590 Temperature: 0.950000 Total energy: -383.177141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.177141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.290135 (E_RNA) where: Base-Base interactions energy: -267.282 where: short stacking energy: -109.349 Base-Backbone interact. energy: -1.343 local terms energy: -114.664984 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -20.630 flat angles C4'-P-C4' energy: -25.133 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: -25.311 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 590 Temperature: 1.000000 Total energy: -355.210123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.210123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.492145 (E_RNA) where: Base-Base interactions energy: -242.818 where: short stacking energy: -109.830 Base-Backbone interact. energy: -0.284 local terms energy: -112.389373 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -22.718 flat angles C4'-P-C4' energy: -25.194 flat angles P-C4'-P energy: -17.010 tors. eta vs tors. theta energy: -22.292 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 590 Temperature: 1.050000 Total energy: -374.153708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.153708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.281768 (E_RNA) where: Base-Base interactions energy: -263.637 where: short stacking energy: -112.933 Base-Backbone interact. energy: -1.891 local terms energy: -108.754411 where: bonds (distance) C4'-P energy: -26.242 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -25.061 flat angles P-C4'-P energy: -12.747 tors. eta vs tors. theta energy: -21.587 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 590 Temperature: 1.100000 Total energy: -366.852421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.852421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.934602 (E_RNA) where: Base-Base interactions energy: -256.817 where: short stacking energy: -109.826 Base-Backbone interact. energy: -0.593 local terms energy: -109.524254 where: bonds (distance) C4'-P energy: -18.657 bonds (distance) P-C4' energy: -28.410 flat angles C4'-P-C4' energy: -25.995 flat angles P-C4'-P energy: -17.190 tors. eta vs tors. theta energy: -19.272 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 590 Temperature: 1.150000 Total energy: -314.349911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.349911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.626160 (E_RNA) where: Base-Base interactions energy: -205.254 where: short stacking energy: -87.342 Base-Backbone interact. energy: 1.496 local terms energy: -110.868162 where: bonds (distance) C4'-P energy: -28.186 bonds (distance) P-C4' energy: -30.267 flat angles C4'-P-C4' energy: -21.501 flat angles P-C4'-P energy: -14.711 tors. eta vs tors. theta energy: -16.203 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 590 Temperature: 1.200000 Total energy: -326.960876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.960876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.532108 (E_RNA) where: Base-Base interactions energy: -221.571 where: short stacking energy: -88.920 Base-Backbone interact. energy: -0.531 local terms energy: -105.429350 where: bonds (distance) C4'-P energy: -21.417 bonds (distance) P-C4' energy: -22.441 flat angles C4'-P-C4' energy: -24.951 flat angles P-C4'-P energy: -10.484 tors. eta vs tors. theta energy: -26.137 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 590 Temperature: 1.250000 Total energy: -321.901541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.901541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.216796 (E_RNA) where: Base-Base interactions energy: -215.104 where: short stacking energy: -86.705 Base-Backbone interact. energy: -0.493 local terms energy: -106.619994 where: bonds (distance) C4'-P energy: -21.202 bonds (distance) P-C4' energy: -20.914 flat angles C4'-P-C4' energy: -24.212 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -19.153 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 590 Temperature: 1.300000 Total energy: -271.025198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.025198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.671160 (E_RNA) where: Base-Base interactions energy: -195.137 where: short stacking energy: -77.202 Base-Backbone interact. energy: -0.118 local terms energy: -83.872540 where: bonds (distance) C4'-P energy: -20.146 bonds (distance) P-C4' energy: -21.015 flat angles C4'-P-C4' energy: -18.916 flat angles P-C4'-P energy: -10.459 tors. eta vs tors. theta energy: -13.336 Dist. restrs. and SS energy: 5.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.456 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 590 Temperature: 1.350000 Total energy: -292.389417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.389417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.640232 (E_RNA) where: Base-Base interactions energy: -216.350 where: short stacking energy: -82.904 Base-Backbone interact. energy: -0.732 local terms energy: -75.557453 where: bonds (distance) C4'-P energy: -19.455 bonds (distance) P-C4' energy: -16.045 flat angles C4'-P-C4' energy: -14.658 flat angles P-C4'-P energy: -14.398 tors. eta vs tors. theta energy: -11.002 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 591 Temperature: 0.900000 Total energy: -415.368480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.368480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.368480 (E_RNA) where: Base-Base interactions energy: -290.906 where: short stacking energy: -123.291 Base-Backbone interact. energy: -1.747 local terms energy: -122.715904 where: bonds (distance) C4'-P energy: -26.145 bonds (distance) P-C4' energy: -22.264 flat angles C4'-P-C4' energy: -26.961 flat angles P-C4'-P energy: -14.401 tors. eta vs tors. theta energy: -32.946 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 591 Temperature: 0.950000 Total energy: -375.168761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.168761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.367957 (E_RNA) where: Base-Base interactions energy: -258.968 where: short stacking energy: -104.608 Base-Backbone interact. energy: -1.851 local terms energy: -114.549130 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -25.143 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -25.744 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 591 Temperature: 1.000000 Total energy: -349.097172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.097172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.182088 (E_RNA) where: Base-Base interactions energy: -246.087 where: short stacking energy: -99.156 Base-Backbone interact. energy: -0.411 local terms energy: -102.683409 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -23.835 flat angles C4'-P-C4' energy: -20.226 flat angles P-C4'-P energy: -15.112 tors. eta vs tors. theta energy: -20.578 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 591 Temperature: 1.050000 Total energy: -370.422274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.422274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.627551 (E_RNA) where: Base-Base interactions energy: -265.310 where: short stacking energy: -121.618 Base-Backbone interact. energy: -0.462 local terms energy: -104.855391 where: bonds (distance) C4'-P energy: -21.397 bonds (distance) P-C4' energy: -17.797 flat angles C4'-P-C4' energy: -20.535 flat angles P-C4'-P energy: -15.704 tors. eta vs tors. theta energy: -29.422 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 591 Temperature: 1.100000 Total energy: -356.862466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.862466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.164607 (E_RNA) where: Base-Base interactions energy: -238.073 where: short stacking energy: -99.589 Base-Backbone interact. energy: -1.079 local terms energy: -118.012423 where: bonds (distance) C4'-P energy: -22.257 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -24.664 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -23.933 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 591 Temperature: 1.150000 Total energy: -325.895401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.895401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.071011 (E_RNA) where: Base-Base interactions energy: -226.638 where: short stacking energy: -99.075 Base-Backbone interact. energy: -0.849 local terms energy: -98.583794 where: bonds (distance) C4'-P energy: -19.997 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -18.050 flat angles P-C4'-P energy: -15.303 tors. eta vs tors. theta energy: -20.594 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 591 Temperature: 1.200000 Total energy: -329.829007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.829007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.308471 (E_RNA) where: Base-Base interactions energy: -224.122 where: short stacking energy: -94.318 Base-Backbone interact. energy: -0.303 local terms energy: -105.882966 where: bonds (distance) C4'-P energy: -25.934 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -17.807 flat angles P-C4'-P energy: -13.840 tors. eta vs tors. theta energy: -21.343 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 591 Temperature: 1.250000 Total energy: -316.222593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.222593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.636187 (E_RNA) where: Base-Base interactions energy: -218.827 where: short stacking energy: -84.548 Base-Backbone interact. energy: -0.331 local terms energy: -97.477977 where: bonds (distance) C4'-P energy: -18.362 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -10.050 tors. eta vs tors. theta energy: -18.486 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 591 Temperature: 1.300000 Total energy: -279.400153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.400153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.480130 (E_RNA) where: Base-Base interactions energy: -204.611 where: short stacking energy: -86.014 Base-Backbone interact. energy: -0.126 local terms energy: -85.742972 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -23.881 flat angles C4'-P-C4' energy: -18.365 flat angles P-C4'-P energy: -3.849 tors. eta vs tors. theta energy: -16.949 Dist. restrs. and SS energy: 11.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 591 Temperature: 1.350000 Total energy: -286.909356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.909356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.190114 (E_RNA) where: Base-Base interactions energy: -211.360 where: short stacking energy: -86.765 Base-Backbone interact. energy: 4.050 local terms energy: -79.880308 where: bonds (distance) C4'-P energy: -21.943 bonds (distance) P-C4' energy: -18.947 flat angles C4'-P-C4' energy: -17.200 flat angles P-C4'-P energy: -10.841 tors. eta vs tors. theta energy: -10.949 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 592 Temperature: 0.900000 Total energy: -415.976451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.976451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.165878 (E_RNA) where: Base-Base interactions energy: -284.141 where: short stacking energy: -125.629 Base-Backbone interact. energy: -0.970 local terms energy: -131.054548 where: bonds (distance) C4'-P energy: -24.262 bonds (distance) P-C4' energy: -19.897 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -35.529 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 592 Temperature: 0.950000 Total energy: -383.476525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.476525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.732831 (E_RNA) where: Base-Base interactions energy: -265.648 where: short stacking energy: -114.455 Base-Backbone interact. energy: -1.267 local terms energy: -116.817829 where: bonds (distance) C4'-P energy: -24.792 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -27.918 flat angles P-C4'-P energy: -12.514 tors. eta vs tors. theta energy: -25.986 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 592 Temperature: 1.000000 Total energy: -387.432747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.432747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.663417 (E_RNA) where: Base-Base interactions energy: -268.237 where: short stacking energy: -117.982 Base-Backbone interact. energy: -0.862 local terms energy: -118.564482 where: bonds (distance) C4'-P energy: -18.505 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -15.050 tors. eta vs tors. theta energy: -30.164 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 592 Temperature: 1.050000 Total energy: -354.343091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.343091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.359175 (E_RNA) where: Base-Base interactions energy: -244.511 where: short stacking energy: -110.247 Base-Backbone interact. energy: -0.083 local terms energy: -109.765466 where: bonds (distance) C4'-P energy: -27.217 bonds (distance) P-C4' energy: -19.633 flat angles C4'-P-C4' energy: -23.482 flat angles P-C4'-P energy: -12.932 tors. eta vs tors. theta energy: -26.501 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 592 Temperature: 1.100000 Total energy: -354.963347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.963347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.247956 (E_RNA) where: Base-Base interactions energy: -245.882 where: short stacking energy: -104.867 Base-Backbone interact. energy: -0.589 local terms energy: -108.777057 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -22.737 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -21.592 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 592 Temperature: 1.150000 Total energy: -304.832194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.832194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.020862 (E_RNA) where: Base-Base interactions energy: -220.542 where: short stacking energy: -87.671 Base-Backbone interact. energy: 1.815 local terms energy: -86.294775 where: bonds (distance) C4'-P energy: -18.847 bonds (distance) P-C4' energy: -18.342 flat angles C4'-P-C4' energy: -17.050 flat angles P-C4'-P energy: -14.849 tors. eta vs tors. theta energy: -17.207 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 592 Temperature: 1.200000 Total energy: -334.935027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.935027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.177401 (E_RNA) where: Base-Base interactions energy: -233.611 where: short stacking energy: -93.662 Base-Backbone interact. energy: 1.038 local terms energy: -102.604450 where: bonds (distance) C4'-P energy: -24.589 bonds (distance) P-C4' energy: -21.476 flat angles C4'-P-C4' energy: -25.550 flat angles P-C4'-P energy: -12.196 tors. eta vs tors. theta energy: -18.794 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 592 Temperature: 1.250000 Total energy: -305.859776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.859776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.905883 (E_RNA) where: Base-Base interactions energy: -209.585 where: short stacking energy: -79.300 Base-Backbone interact. energy: -1.156 local terms energy: -95.164818 where: bonds (distance) C4'-P energy: -16.135 bonds (distance) P-C4' energy: -22.779 flat angles C4'-P-C4' energy: -26.904 flat angles P-C4'-P energy: -12.773 tors. eta vs tors. theta energy: -16.573 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 592 Temperature: 1.300000 Total energy: -286.034073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.034073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.193712 (E_RNA) where: Base-Base interactions energy: -198.967 where: short stacking energy: -76.900 Base-Backbone interact. energy: -0.504 local terms energy: -86.722611 where: bonds (distance) C4'-P energy: -14.478 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -20.916 flat angles P-C4'-P energy: -13.043 tors. eta vs tors. theta energy: -13.510 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 592 Temperature: 1.350000 Total energy: -272.979747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.979747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.167348 (E_RNA) where: Base-Base interactions energy: -192.416 where: short stacking energy: -76.867 Base-Backbone interact. energy: -1.142 local terms energy: -92.609612 where: bonds (distance) C4'-P energy: -17.994 bonds (distance) P-C4' energy: -23.234 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -8.682 tors. eta vs tors. theta energy: -14.407 Dist. restrs. and SS energy: 13.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 593 Temperature: 0.900000 Total energy: -402.895818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.895818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.999154 (E_RNA) where: Base-Base interactions energy: -281.693 where: short stacking energy: -127.982 Base-Backbone interact. energy: -0.119 local terms energy: -121.187805 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -24.801 flat angles P-C4'-P energy: -17.088 tors. eta vs tors. theta energy: -34.000 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 593 Temperature: 0.950000 Total energy: -356.948970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.948970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.999856 (E_RNA) where: Base-Base interactions energy: -253.875 where: short stacking energy: -101.508 Base-Backbone interact. energy: -1.283 local terms energy: -101.841159 where: bonds (distance) C4'-P energy: -23.562 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -22.048 flat angles P-C4'-P energy: -9.615 tors. eta vs tors. theta energy: -18.710 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 593 Temperature: 1.000000 Total energy: -383.297107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.297107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.483189 (E_RNA) where: Base-Base interactions energy: -267.576 where: short stacking energy: -121.205 Base-Backbone interact. energy: -1.486 local terms energy: -114.420976 where: bonds (distance) C4'-P energy: -22.014 bonds (distance) P-C4' energy: -24.476 flat angles C4'-P-C4' energy: -23.006 flat angles P-C4'-P energy: -16.864 tors. eta vs tors. theta energy: -28.060 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 593 Temperature: 1.050000 Total energy: -355.391728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.391728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.430963 (E_RNA) where: Base-Base interactions energy: -252.175 where: short stacking energy: -93.892 Base-Backbone interact. energy: -1.015 local terms energy: -102.240645 where: bonds (distance) C4'-P energy: -27.379 bonds (distance) P-C4' energy: -22.202 flat angles C4'-P-C4' energy: -24.681 flat angles P-C4'-P energy: -12.725 tors. eta vs tors. theta energy: -15.254 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 593 Temperature: 1.100000 Total energy: -358.916448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.916448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.569044 (E_RNA) where: Base-Base interactions energy: -240.223 where: short stacking energy: -105.722 Base-Backbone interact. energy: 0.098 local terms energy: -119.443700 where: bonds (distance) C4'-P energy: -24.481 bonds (distance) P-C4' energy: -30.080 flat angles C4'-P-C4' energy: -25.780 flat angles P-C4'-P energy: -15.151 tors. eta vs tors. theta energy: -23.952 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 593 Temperature: 1.150000 Total energy: -324.591506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.591506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.939373 (E_RNA) where: Base-Base interactions energy: -216.945 where: short stacking energy: -82.662 Base-Backbone interact. energy: -0.524 local terms energy: -107.470071 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -21.995 flat angles C4'-P-C4' energy: -24.629 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -16.825 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 593 Temperature: 1.200000 Total energy: -335.954095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.954095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.127921 (E_RNA) where: Base-Base interactions energy: -227.483 where: short stacking energy: -100.795 Base-Backbone interact. energy: -0.363 local terms energy: -109.424009 where: bonds (distance) C4'-P energy: -23.405 bonds (distance) P-C4' energy: -24.225 flat angles C4'-P-C4' energy: -22.756 flat angles P-C4'-P energy: -14.266 tors. eta vs tors. theta energy: -24.772 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.142 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 593 Temperature: 1.250000 Total energy: -322.999184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.999184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.052268 (E_RNA) where: Base-Base interactions energy: -215.731 where: short stacking energy: -83.049 Base-Backbone interact. energy: -1.100 local terms energy: -106.221550 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -21.452 flat angles P-C4'-P energy: -16.828 tors. eta vs tors. theta energy: -17.722 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 593 Temperature: 1.300000 Total energy: -290.015044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.015044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.211839 (E_RNA) where: Base-Base interactions energy: -209.361 where: short stacking energy: -90.180 Base-Backbone interact. energy: -0.953 local terms energy: -79.897270 where: bonds (distance) C4'-P energy: -13.890 bonds (distance) P-C4' energy: -16.498 flat angles C4'-P-C4' energy: -23.260 flat angles P-C4'-P energy: -6.396 tors. eta vs tors. theta energy: -19.852 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 593 Temperature: 1.350000 Total energy: -284.211134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.211134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.780486 (E_RNA) where: Base-Base interactions energy: -209.251 where: short stacking energy: -80.686 Base-Backbone interact. energy: 0.712 local terms energy: -82.240590 where: bonds (distance) C4'-P energy: -15.844 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -19.824 flat angles P-C4'-P energy: -13.969 tors. eta vs tors. theta energy: -8.542 Dist. restrs. and SS energy: 6.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 594 Temperature: 0.900000 Total energy: -408.088823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.088823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.193201 (E_RNA) where: Base-Base interactions energy: -279.494 where: short stacking energy: -119.694 Base-Backbone interact. energy: -1.408 local terms energy: -127.290665 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -24.186 flat angles P-C4'-P energy: -18.277 tors. eta vs tors. theta energy: -33.555 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 594 Temperature: 0.950000 Total energy: -361.150177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.150177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.261239 (E_RNA) where: Base-Base interactions energy: -258.592 where: short stacking energy: -107.370 Base-Backbone interact. energy: -2.325 local terms energy: -100.344428 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -18.177 flat angles C4'-P-C4' energy: -20.790 flat angles P-C4'-P energy: -14.938 tors. eta vs tors. theta energy: -24.324 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 594 Temperature: 1.000000 Total energy: -366.394174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.394174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.435288 (E_RNA) where: Base-Base interactions energy: -254.786 where: short stacking energy: -96.386 Base-Backbone interact. energy: -0.115 local terms energy: -111.534505 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -25.667 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -13.778 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 594 Temperature: 1.050000 Total energy: -359.009582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.009582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.176322 (E_RNA) where: Base-Base interactions energy: -251.388 where: short stacking energy: -114.709 Base-Backbone interact. energy: -0.348 local terms energy: -107.440239 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -24.368 flat angles C4'-P-C4' energy: -15.582 flat angles P-C4'-P energy: -15.589 tors. eta vs tors. theta energy: -26.949 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 594 Temperature: 1.100000 Total energy: -345.468564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.468564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.596129 (E_RNA) where: Base-Base interactions energy: -238.063 where: short stacking energy: -100.130 Base-Backbone interact. energy: 0.569 local terms energy: -108.102336 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -25.419 flat angles P-C4'-P energy: -12.775 tors. eta vs tors. theta energy: -18.849 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 594 Temperature: 1.150000 Total energy: -313.309726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.309726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.309726 (E_RNA) where: Base-Base interactions energy: -222.283 where: short stacking energy: -80.469 Base-Backbone interact. energy: -0.048 local terms energy: -90.978934 where: bonds (distance) C4'-P energy: -21.865 bonds (distance) P-C4' energy: -17.642 flat angles C4'-P-C4' energy: -25.958 flat angles P-C4'-P energy: -11.044 tors. eta vs tors. theta energy: -14.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 594 Temperature: 1.200000 Total energy: -306.024449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.024449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.283979 (E_RNA) where: Base-Base interactions energy: -215.352 where: short stacking energy: -86.075 Base-Backbone interact. energy: -0.892 local terms energy: -90.052830 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -24.218 flat angles C4'-P-C4' energy: -21.335 flat angles P-C4'-P energy: -5.726 tors. eta vs tors. theta energy: -14.394 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 594 Temperature: 1.250000 Total energy: -302.988328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.988328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.559736 (E_RNA) where: Base-Base interactions energy: -218.191 where: short stacking energy: -89.569 Base-Backbone interact. energy: -0.303 local terms energy: -85.907664 where: bonds (distance) C4'-P energy: -14.561 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -21.456 flat angles P-C4'-P energy: -7.817 tors. eta vs tors. theta energy: -16.429 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.842 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 594 Temperature: 1.300000 Total energy: -278.106216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.106216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.451309 (E_RNA) where: Base-Base interactions energy: -207.054 where: short stacking energy: -87.222 Base-Backbone interact. energy: -1.130 local terms energy: -77.267740 where: bonds (distance) C4'-P energy: -15.371 bonds (distance) P-C4' energy: -25.752 flat angles C4'-P-C4' energy: -22.035 flat angles P-C4'-P energy: 0.351 tors. eta vs tors. theta energy: -14.461 Dist. restrs. and SS energy: 7.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 594 Temperature: 1.350000 Total energy: -273.769032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.769032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.260685 (E_RNA) where: Base-Base interactions energy: -195.211 where: short stacking energy: -86.007 Base-Backbone interact. energy: 0.806 local terms energy: -80.856219 where: bonds (distance) C4'-P energy: -17.408 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -13.281 flat angles P-C4'-P energy: -9.392 tors. eta vs tors. theta energy: -15.975 Dist. restrs. and SS energy: 1.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 595 Temperature: 0.900000 Total energy: -419.125285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.125285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.281157 (E_RNA) where: Base-Base interactions energy: -286.085 where: short stacking energy: -130.613 Base-Backbone interact. energy: -0.802 local terms energy: -132.394821 where: bonds (distance) C4'-P energy: -21.338 bonds (distance) P-C4' energy: -27.679 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -35.317 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 595 Temperature: 0.950000 Total energy: -362.387562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.387562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.928189 (E_RNA) where: Base-Base interactions energy: -255.681 where: short stacking energy: -100.505 Base-Backbone interact. energy: -1.388 local terms energy: -105.859313 where: bonds (distance) C4'-P energy: -21.976 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -24.449 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: -17.370 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 595 Temperature: 1.000000 Total energy: -364.442193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.442193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.660291 (E_RNA) where: Base-Base interactions energy: -256.132 where: short stacking energy: -107.145 Base-Backbone interact. energy: -1.822 local terms energy: -106.705826 where: bonds (distance) C4'-P energy: -25.434 bonds (distance) P-C4' energy: -28.390 flat angles C4'-P-C4' energy: -14.275 flat angles P-C4'-P energy: -15.737 tors. eta vs tors. theta energy: -22.871 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 595 Temperature: 1.050000 Total energy: -346.308201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.308201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.834643 (E_RNA) where: Base-Base interactions energy: -238.484 where: short stacking energy: -102.140 Base-Backbone interact. energy: -0.218 local terms energy: -108.132373 where: bonds (distance) C4'-P energy: -20.324 bonds (distance) P-C4' energy: -20.717 flat angles C4'-P-C4' energy: -26.291 flat angles P-C4'-P energy: -16.985 tors. eta vs tors. theta energy: -23.815 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 595 Temperature: 1.100000 Total energy: -340.703245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.703245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.972058 (E_RNA) where: Base-Base interactions energy: -241.826 where: short stacking energy: -104.103 Base-Backbone interact. energy: 1.528 local terms energy: -100.673572 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -25.633 flat angles C4'-P-C4' energy: -15.685 flat angles P-C4'-P energy: -18.386 tors. eta vs tors. theta energy: -22.059 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 595 Temperature: 1.150000 Total energy: -324.838363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.838363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.029350 (E_RNA) where: Base-Base interactions energy: -215.687 where: short stacking energy: -89.382 Base-Backbone interact. energy: 0.550 local terms energy: -109.891880 where: bonds (distance) C4'-P energy: -19.255 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -18.456 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 595 Temperature: 1.200000 Total energy: -311.801644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.801644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.075649 (E_RNA) where: Base-Base interactions energy: -214.551 where: short stacking energy: -85.337 Base-Backbone interact. energy: -0.505 local terms energy: -97.019842 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -23.363 flat angles P-C4'-P energy: -6.305 tors. eta vs tors. theta energy: -16.035 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 595 Temperature: 1.250000 Total energy: -290.230403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.230403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.489342 (E_RNA) where: Base-Base interactions energy: -202.479 where: short stacking energy: -83.543 Base-Backbone interact. energy: -0.094 local terms energy: -93.916311 where: bonds (distance) C4'-P energy: -18.268 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -21.697 flat angles P-C4'-P energy: -9.463 tors. eta vs tors. theta energy: -16.330 Dist. restrs. and SS energy: 6.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 595 Temperature: 1.300000 Total energy: -297.582927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.582927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.623470 (E_RNA) where: Base-Base interactions energy: -199.124 where: short stacking energy: -81.425 Base-Backbone interact. energy: -0.789 local terms energy: -97.886453 where: bonds (distance) C4'-P energy: -20.373 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -21.283 flat angles P-C4'-P energy: -11.941 tors. eta vs tors. theta energy: -21.651 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 595 Temperature: 1.350000 Total energy: -289.297859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.297859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.681402 (E_RNA) where: Base-Base interactions energy: -198.341 where: short stacking energy: -82.667 Base-Backbone interact. energy: -0.566 local terms energy: -90.774414 where: bonds (distance) C4'-P energy: -24.531 bonds (distance) P-C4' energy: -17.424 flat angles C4'-P-C4' energy: -13.892 flat angles P-C4'-P energy: -16.750 tors. eta vs tors. theta energy: -18.178 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 596 Temperature: 0.900000 Total energy: -420.222854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.222854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.279550 (E_RNA) where: Base-Base interactions energy: -291.179 where: short stacking energy: -125.533 Base-Backbone interact. energy: -0.314 local terms energy: -128.786659 where: bonds (distance) C4'-P energy: -25.330 bonds (distance) P-C4' energy: -27.264 flat angles C4'-P-C4' energy: -27.996 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: -32.878 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 596 Temperature: 0.950000 Total energy: -361.688440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.688440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.842954 (E_RNA) where: Base-Base interactions energy: -252.753 where: short stacking energy: -98.456 Base-Backbone interact. energy: -0.282 local terms energy: -108.807993 where: bonds (distance) C4'-P energy: -20.817 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -22.419 flat angles P-C4'-P energy: -18.563 tors. eta vs tors. theta energy: -23.427 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 596 Temperature: 1.000000 Total energy: -359.429699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.429699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.712892 (E_RNA) where: Base-Base interactions energy: -242.909 where: short stacking energy: -101.636 Base-Backbone interact. energy: -0.545 local terms energy: -116.436254 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -24.304 flat angles P-C4'-P energy: -16.363 tors. eta vs tors. theta energy: -21.351 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 596 Temperature: 1.050000 Total energy: -362.895324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.895324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.178114 (E_RNA) where: Base-Base interactions energy: -252.506 where: short stacking energy: -103.123 Base-Backbone interact. energy: -2.619 local terms energy: -108.053738 where: bonds (distance) C4'-P energy: -23.951 bonds (distance) P-C4' energy: -18.798 flat angles C4'-P-C4' energy: -22.406 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -24.306 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 596 Temperature: 1.100000 Total energy: -331.004780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.004780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.126499 (E_RNA) where: Base-Base interactions energy: -231.878 where: short stacking energy: -98.505 Base-Backbone interact. energy: -0.374 local terms energy: -98.874878 where: bonds (distance) C4'-P energy: -20.283 bonds (distance) P-C4' energy: -20.659 flat angles C4'-P-C4' energy: -22.633 flat angles P-C4'-P energy: -13.461 tors. eta vs tors. theta energy: -21.839 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 596 Temperature: 1.150000 Total energy: -338.043799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.043799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.179522 (E_RNA) where: Base-Base interactions energy: -240.997 where: short stacking energy: -98.053 Base-Backbone interact. energy: -0.361 local terms energy: -96.822019 where: bonds (distance) C4'-P energy: -19.948 bonds (distance) P-C4' energy: -23.794 flat angles C4'-P-C4' energy: -21.994 flat angles P-C4'-P energy: -12.530 tors. eta vs tors. theta energy: -18.556 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 596 Temperature: 1.200000 Total energy: -290.681329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.681329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.837414 (E_RNA) where: Base-Base interactions energy: -212.193 where: short stacking energy: -87.198 Base-Backbone interact. energy: 2.856 local terms energy: -89.501067 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -18.201 flat angles C4'-P-C4' energy: -20.240 flat angles P-C4'-P energy: -15.229 tors. eta vs tors. theta energy: -14.653 Dist. restrs. and SS energy: 8.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 596 Temperature: 1.250000 Total energy: -315.927337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.927337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.093574 (E_RNA) where: Base-Base interactions energy: -213.607 where: short stacking energy: -85.411 Base-Backbone interact. energy: 0.334 local terms energy: -102.821414 where: bonds (distance) C4'-P energy: -21.418 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -22.015 flat angles P-C4'-P energy: -14.421 tors. eta vs tors. theta energy: -20.008 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 596 Temperature: 1.300000 Total energy: -291.990162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.990162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.354196 (E_RNA) where: Base-Base interactions energy: -215.135 where: short stacking energy: -85.353 Base-Backbone interact. energy: 0.258 local terms energy: -79.172912 where: bonds (distance) C4'-P energy: -18.105 bonds (distance) P-C4' energy: -19.967 flat angles C4'-P-C4' energy: -10.950 flat angles P-C4'-P energy: -13.465 tors. eta vs tors. theta energy: -16.685 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.695 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 596 Temperature: 1.350000 Total energy: -299.799640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.799640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.661056 (E_RNA) where: Base-Base interactions energy: -208.352 where: short stacking energy: -91.817 Base-Backbone interact. energy: -1.224 local terms energy: -91.084506 where: bonds (distance) C4'-P energy: -21.330 bonds (distance) P-C4' energy: -22.063 flat angles C4'-P-C4' energy: -20.724 flat angles P-C4'-P energy: -8.765 tors. eta vs tors. theta energy: -18.202 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 597 Temperature: 0.900000 Total energy: -413.525667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.525667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.671983 (E_RNA) where: Base-Base interactions energy: -288.223 where: short stacking energy: -126.042 Base-Backbone interact. energy: -1.158 local terms energy: -124.290434 where: bonds (distance) C4'-P energy: -19.732 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -33.187 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 597 Temperature: 0.950000 Total energy: -372.093424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.093424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.130842 (E_RNA) where: Base-Base interactions energy: -255.154 where: short stacking energy: -110.472 Base-Backbone interact. energy: -0.495 local terms energy: -116.482411 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -21.432 flat angles P-C4'-P energy: -17.638 tors. eta vs tors. theta energy: -24.849 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 597 Temperature: 1.000000 Total energy: -371.984934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.984934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.998745 (E_RNA) where: Base-Base interactions energy: -260.645 where: short stacking energy: -99.372 Base-Backbone interact. energy: -0.647 local terms energy: -110.705932 where: bonds (distance) C4'-P energy: -25.756 bonds (distance) P-C4' energy: -20.595 flat angles C4'-P-C4' energy: -24.015 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -20.856 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 597 Temperature: 1.050000 Total energy: -351.802098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.802098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.017279 (E_RNA) where: Base-Base interactions energy: -239.320 where: short stacking energy: -107.915 Base-Backbone interact. energy: 2.531 local terms energy: -115.228037 where: bonds (distance) C4'-P energy: -20.913 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -26.482 flat angles P-C4'-P energy: -15.893 tors. eta vs tors. theta energy: -25.492 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 597 Temperature: 1.100000 Total energy: -339.864508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.864508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.060479 (E_RNA) where: Base-Base interactions energy: -235.735 where: short stacking energy: -94.346 Base-Backbone interact. energy: -0.111 local terms energy: -104.215014 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -20.425 flat angles P-C4'-P energy: -17.158 tors. eta vs tors. theta energy: -18.750 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 597 Temperature: 1.150000 Total energy: -331.015738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.015738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.081452 (E_RNA) where: Base-Base interactions energy: -228.386 where: short stacking energy: -89.238 Base-Backbone interact. energy: -0.892 local terms energy: -101.802804 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -19.030 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -13.317 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 597 Temperature: 1.200000 Total energy: -286.261011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.261011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.000861 (E_RNA) where: Base-Base interactions energy: -198.756 where: short stacking energy: -79.147 Base-Backbone interact. energy: -0.517 local terms energy: -95.967625 where: bonds (distance) C4'-P energy: -23.239 bonds (distance) P-C4' energy: -21.678 flat angles C4'-P-C4' energy: -23.997 flat angles P-C4'-P energy: -15.003 tors. eta vs tors. theta energy: -12.051 Dist. restrs. and SS energy: 8.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 597 Temperature: 1.250000 Total energy: -307.482154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.482154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.707048 (E_RNA) where: Base-Base interactions energy: -215.969 where: short stacking energy: -84.987 Base-Backbone interact. energy: -1.111 local terms energy: -91.663664 where: bonds (distance) C4'-P energy: -20.523 bonds (distance) P-C4' energy: -19.736 flat angles C4'-P-C4' energy: -19.076 flat angles P-C4'-P energy: -18.790 tors. eta vs tors. theta energy: -13.539 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.036 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 597 Temperature: 1.300000 Total energy: -323.465776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.465776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.465776 (E_RNA) where: Base-Base interactions energy: -220.190 where: short stacking energy: -93.629 Base-Backbone interact. energy: -0.586 local terms energy: -102.689351 where: bonds (distance) C4'-P energy: -17.765 bonds (distance) P-C4' energy: -23.459 flat angles C4'-P-C4' energy: -14.791 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -26.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 597 Temperature: 1.350000 Total energy: -277.344551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.344551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.619169 (E_RNA) where: Base-Base interactions energy: -179.292 where: short stacking energy: -71.438 Base-Backbone interact. energy: -1.505 local terms energy: -96.822109 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -22.646 flat angles C4'-P-C4' energy: -25.529 flat angles P-C4'-P energy: -13.847 tors. eta vs tors. theta energy: -13.123 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 598 Temperature: 0.900000 Total energy: -413.225281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.225281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.389980 (E_RNA) where: Base-Base interactions energy: -281.066 where: short stacking energy: -126.170 Base-Backbone interact. energy: 0.157 local terms energy: -132.480799 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -31.580 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 598 Temperature: 0.950000 Total energy: -362.560218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.560218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.612765 (E_RNA) where: Base-Base interactions energy: -250.721 where: short stacking energy: -108.142 Base-Backbone interact. energy: -0.855 local terms energy: -111.036691 where: bonds (distance) C4'-P energy: -23.218 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -24.395 flat angles P-C4'-P energy: -18.156 tors. eta vs tors. theta energy: -21.304 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 598 Temperature: 1.000000 Total energy: -362.274592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.274592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.305958 (E_RNA) where: Base-Base interactions energy: -258.257 where: short stacking energy: -109.319 Base-Backbone interact. energy: 2.520 local terms energy: -106.568227 where: bonds (distance) C4'-P energy: -19.437 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -25.716 flat angles P-C4'-P energy: -10.725 tors. eta vs tors. theta energy: -27.426 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 598 Temperature: 1.050000 Total energy: -358.140542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.140542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.288178 (E_RNA) where: Base-Base interactions energy: -241.163 where: short stacking energy: -91.315 Base-Backbone interact. energy: -0.257 local terms energy: -116.868218 where: bonds (distance) C4'-P energy: -25.981 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -15.830 tors. eta vs tors. theta energy: -20.512 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 598 Temperature: 1.100000 Total energy: -333.121738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.121738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.237448 (E_RNA) where: Base-Base interactions energy: -239.043 where: short stacking energy: -94.641 Base-Backbone interact. energy: -0.420 local terms energy: -93.774957 where: bonds (distance) C4'-P energy: -21.205 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -21.938 flat angles P-C4'-P energy: -11.844 tors. eta vs tors. theta energy: -14.118 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 598 Temperature: 1.150000 Total energy: -360.544571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.544571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.664122 (E_RNA) where: Base-Base interactions energy: -253.973 where: short stacking energy: -95.136 Base-Backbone interact. energy: -0.002 local terms energy: -106.689283 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -24.139 flat angles C4'-P-C4' energy: -20.413 flat angles P-C4'-P energy: -18.530 tors. eta vs tors. theta energy: -19.664 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 598 Temperature: 1.200000 Total energy: -304.445730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.445730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.767056 (E_RNA) where: Base-Base interactions energy: -220.362 where: short stacking energy: -85.737 Base-Backbone interact. energy: -0.150 local terms energy: -85.719827 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -20.390 flat angles P-C4'-P energy: -10.450 tors. eta vs tors. theta energy: -7.855 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.465 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 598 Temperature: 1.250000 Total energy: -292.537932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.537932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.601874 (E_RNA) where: Base-Base interactions energy: -204.907 where: short stacking energy: -83.959 Base-Backbone interact. energy: -0.599 local terms energy: -93.095846 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -23.646 flat angles C4'-P-C4' energy: -18.104 flat angles P-C4'-P energy: -13.215 tors. eta vs tors. theta energy: -11.978 Dist. restrs. and SS energy: 6.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 598 Temperature: 1.300000 Total energy: -289.284499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.284499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.811460 (E_RNA) where: Base-Base interactions energy: -200.342 where: short stacking energy: -74.301 Base-Backbone interact. energy: -0.292 local terms energy: -91.177581 where: bonds (distance) C4'-P energy: -14.130 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -23.042 flat angles P-C4'-P energy: -14.975 tors. eta vs tors. theta energy: -9.997 Dist. restrs. and SS energy: 2.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 598 Temperature: 1.350000 Total energy: -310.246178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.246178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.416330 (E_RNA) where: Base-Base interactions energy: -216.973 where: short stacking energy: -93.341 Base-Backbone interact. energy: -0.568 local terms energy: -94.081170 where: bonds (distance) C4'-P energy: -17.283 bonds (distance) P-C4' energy: -20.421 flat angles C4'-P-C4' energy: -20.132 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: -19.721 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.205 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 599 Temperature: 0.900000 Total energy: -412.150487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.150487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.327155 (E_RNA) where: Base-Base interactions energy: -285.892 where: short stacking energy: -122.971 Base-Backbone interact. energy: -1.235 local terms energy: -125.200433 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -29.711 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -12.724 tors. eta vs tors. theta energy: -31.441 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 599 Temperature: 0.950000 Total energy: -365.023789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.023789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.185925 (E_RNA) where: Base-Base interactions energy: -243.640 where: short stacking energy: -106.647 Base-Backbone interact. energy: -0.245 local terms energy: -121.300163 where: bonds (distance) C4'-P energy: -27.691 bonds (distance) P-C4' energy: -27.930 flat angles C4'-P-C4' energy: -23.438 flat angles P-C4'-P energy: -15.953 tors. eta vs tors. theta energy: -26.289 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 599 Temperature: 1.000000 Total energy: -367.844166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.844166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.909580 (E_RNA) where: Base-Base interactions energy: -248.800 where: short stacking energy: -107.507 Base-Backbone interact. energy: -0.404 local terms energy: -118.705769 where: bonds (distance) C4'-P energy: -19.667 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -26.361 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -25.928 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 599 Temperature: 1.050000 Total energy: -354.172573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.172573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.192971 (E_RNA) where: Base-Base interactions energy: -247.015 where: short stacking energy: -100.539 Base-Backbone interact. energy: -0.737 local terms energy: -106.440994 where: bonds (distance) C4'-P energy: -24.108 bonds (distance) P-C4' energy: -24.252 flat angles C4'-P-C4' energy: -27.047 flat angles P-C4'-P energy: -8.183 tors. eta vs tors. theta energy: -22.852 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 599 Temperature: 1.100000 Total energy: -335.527381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.527381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.710284 (E_RNA) where: Base-Base interactions energy: -236.255 where: short stacking energy: -92.031 Base-Backbone interact. energy: 0.018 local terms energy: -99.473411 where: bonds (distance) C4'-P energy: -22.759 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -24.259 flat angles P-C4'-P energy: -12.087 tors. eta vs tors. theta energy: -16.222 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 599 Temperature: 1.150000 Total energy: -343.847878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.847878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.882092 (E_RNA) where: Base-Base interactions energy: -232.604 where: short stacking energy: -97.291 Base-Backbone interact. energy: -3.102 local terms energy: -108.176495 where: bonds (distance) C4'-P energy: -18.092 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -22.230 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -21.063 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 599 Temperature: 1.200000 Total energy: -310.849279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.849279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.861843 (E_RNA) where: Base-Base interactions energy: -217.817 where: short stacking energy: -81.894 Base-Backbone interact. energy: -1.170 local terms energy: -93.470885 where: bonds (distance) C4'-P energy: -19.795 bonds (distance) P-C4' energy: -19.824 flat angles C4'-P-C4' energy: -19.800 flat angles P-C4'-P energy: -15.668 tors. eta vs tors. theta energy: -18.384 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.596 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 599 Temperature: 1.250000 Total energy: -292.502653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.502653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.096095 (E_RNA) where: Base-Base interactions energy: -194.110 where: short stacking energy: -73.901 Base-Backbone interact. energy: -1.162 local terms energy: -102.823703 where: bonds (distance) C4'-P energy: -17.750 bonds (distance) P-C4' energy: -22.528 flat angles C4'-P-C4' energy: -24.779 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -18.171 Dist. restrs. and SS energy: 5.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 599 Temperature: 1.300000 Total energy: -284.498142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.498142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.494048 (E_RNA) where: Base-Base interactions energy: -200.430 where: short stacking energy: -77.338 Base-Backbone interact. energy: -1.227 local terms energy: -86.836341 where: bonds (distance) C4'-P energy: -20.424 bonds (distance) P-C4' energy: -22.655 flat angles C4'-P-C4' energy: -22.974 flat angles P-C4'-P energy: -8.219 tors. eta vs tors. theta energy: -12.565 Dist. restrs. and SS energy: 3.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 599 Temperature: 1.350000 Total energy: -312.996447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.996447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.165991 (E_RNA) where: Base-Base interactions energy: -214.538 where: short stacking energy: -79.448 Base-Backbone interact. energy: -0.109 local terms energy: -99.940125 where: bonds (distance) C4'-P energy: -19.161 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -26.383 flat angles P-C4'-P energy: -7.064 tors. eta vs tors. theta energy: -21.694 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.421 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 600 Temperature: 0.900000 Total energy: -401.871161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.871161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.925508 (E_RNA) where: Base-Base interactions energy: -271.852 where: short stacking energy: -118.170 Base-Backbone interact. energy: -1.371 local terms energy: -128.702794 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -25.862 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -33.628 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 600 Temperature: 0.950000 Total energy: -362.056124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.056124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.056124 (E_RNA) where: Base-Base interactions energy: -238.125 where: short stacking energy: -95.381 Base-Backbone interact. energy: -1.178 local terms energy: -122.753261 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -21.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 600 Temperature: 1.000000 Total energy: -368.638862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.638862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.837496 (E_RNA) where: Base-Base interactions energy: -260.707 where: short stacking energy: -106.557 Base-Backbone interact. energy: 0.126 local terms energy: -108.257036 where: bonds (distance) C4'-P energy: -18.096 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -26.679 flat angles P-C4'-P energy: -12.749 tors. eta vs tors. theta energy: -22.940 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 600 Temperature: 1.050000 Total energy: -360.535247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.535247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.854903 (E_RNA) where: Base-Base interactions energy: -245.900 where: short stacking energy: -103.481 Base-Backbone interact. energy: -1.082 local terms energy: -113.873051 where: bonds (distance) C4'-P energy: -18.237 bonds (distance) P-C4' energy: -21.121 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -24.978 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 600 Temperature: 1.100000 Total energy: -333.658435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.658435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.658435 (E_RNA) where: Base-Base interactions energy: -238.828 where: short stacking energy: -92.280 Base-Backbone interact. energy: -1.562 local terms energy: -93.268640 where: bonds (distance) C4'-P energy: -20.700 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -20.743 flat angles P-C4'-P energy: -12.422 tors. eta vs tors. theta energy: -13.998 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 600 Temperature: 1.150000 Total energy: -333.771439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.771439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.785995 (E_RNA) where: Base-Base interactions energy: -235.016 where: short stacking energy: -96.119 Base-Backbone interact. energy: -0.272 local terms energy: -98.497113 where: bonds (distance) C4'-P energy: -18.327 bonds (distance) P-C4' energy: -20.176 flat angles C4'-P-C4' energy: -23.059 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -14.803 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 600 Temperature: 1.200000 Total energy: -308.703724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.703724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.668654 (E_RNA) where: Base-Base interactions energy: -220.788 where: short stacking energy: -106.387 Base-Backbone interact. energy: -2.086 local terms energy: -92.794616 where: bonds (distance) C4'-P energy: -17.007 bonds (distance) P-C4' energy: -19.896 flat angles C4'-P-C4' energy: -23.946 flat angles P-C4'-P energy: -12.684 tors. eta vs tors. theta energy: -19.261 Dist. restrs. and SS energy: 6.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 600 Temperature: 1.250000 Total energy: -312.026407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.026407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.387199 (E_RNA) where: Base-Base interactions energy: -203.109 where: short stacking energy: -75.118 Base-Backbone interact. energy: -0.757 local terms energy: -109.170015 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -28.284 flat angles C4'-P-C4' energy: -23.017 flat angles P-C4'-P energy: -18.161 tors. eta vs tors. theta energy: -13.448 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.649 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 600 Temperature: 1.300000 Total energy: -311.709834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.709834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.828596 (E_RNA) where: Base-Base interactions energy: -228.098 where: short stacking energy: -91.695 Base-Backbone interact. energy: -0.438 local terms energy: -85.242476 where: bonds (distance) C4'-P energy: -12.076 bonds (distance) P-C4' energy: -21.934 flat angles C4'-P-C4' energy: -24.216 flat angles P-C4'-P energy: -12.614 tors. eta vs tors. theta energy: -14.402 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.950 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 600 Temperature: 1.350000 Total energy: -273.039545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.039545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.095716 (E_RNA) where: Base-Base interactions energy: -201.142 where: short stacking energy: -88.410 Base-Backbone interact. energy: -0.967 local terms energy: -72.986029 where: bonds (distance) C4'-P energy: -20.039 bonds (distance) P-C4' energy: -17.708 flat angles C4'-P-C4' energy: -7.361 flat angles P-C4'-P energy: -12.723 tors. eta vs tors. theta energy: -15.155 Dist. restrs. and SS energy: 2.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 601 Temperature: 0.900000 Total energy: -413.157340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.157340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.289038 (E_RNA) where: Base-Base interactions energy: -283.623 where: short stacking energy: -126.208 Base-Backbone interact. energy: -1.303 local terms energy: -128.362692 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -24.971 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -33.271 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 601 Temperature: 0.950000 Total energy: -374.085042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.085042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.173301 (E_RNA) where: Base-Base interactions energy: -263.719 where: short stacking energy: -111.610 Base-Backbone interact. energy: -0.926 local terms energy: -109.528510 where: bonds (distance) C4'-P energy: -17.835 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -24.465 flat angles P-C4'-P energy: -17.335 tors. eta vs tors. theta energy: -22.906 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 601 Temperature: 1.000000 Total energy: -361.228447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.228447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.377906 (E_RNA) where: Base-Base interactions energy: -248.842 where: short stacking energy: -104.634 Base-Backbone interact. energy: -0.813 local terms energy: -111.723068 where: bonds (distance) C4'-P energy: -22.979 bonds (distance) P-C4' energy: -18.123 flat angles C4'-P-C4' energy: -27.226 flat angles P-C4'-P energy: -14.031 tors. eta vs tors. theta energy: -29.365 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 601 Temperature: 1.050000 Total energy: -363.433253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.433253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.433253 (E_RNA) where: Base-Base interactions energy: -245.415 where: short stacking energy: -97.770 Base-Backbone interact. energy: 0.179 local terms energy: -118.197358 where: bonds (distance) C4'-P energy: -25.363 bonds (distance) P-C4' energy: -18.796 flat angles C4'-P-C4' energy: -26.948 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: -25.989 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 601 Temperature: 1.100000 Total energy: -346.074688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.074688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.417146 (E_RNA) where: Base-Base interactions energy: -234.566 where: short stacking energy: -92.464 Base-Backbone interact. energy: -0.432 local terms energy: -111.419586 where: bonds (distance) C4'-P energy: -25.371 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -25.674 flat angles P-C4'-P energy: -14.760 tors. eta vs tors. theta energy: -19.412 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 601 Temperature: 1.150000 Total energy: -314.404674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.404674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.008117 (E_RNA) where: Base-Base interactions energy: -207.144 where: short stacking energy: -89.576 Base-Backbone interact. energy: 2.547 local terms energy: -117.482560 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -24.710 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -20.517 Dist. restrs. and SS energy: 7.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 601 Temperature: 1.200000 Total energy: -319.359939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.359939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.562497 (E_RNA) where: Base-Base interactions energy: -217.954 where: short stacking energy: -87.042 Base-Backbone interact. energy: -0.263 local terms energy: -101.345841 where: bonds (distance) C4'-P energy: -19.521 bonds (distance) P-C4' energy: -23.215 flat angles C4'-P-C4' energy: -21.244 flat angles P-C4'-P energy: -18.648 tors. eta vs tors. theta energy: -18.718 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 601 Temperature: 1.250000 Total energy: -324.644340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.644340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.702784 (E_RNA) where: Base-Base interactions energy: -228.307 where: short stacking energy: -90.311 Base-Backbone interact. energy: -0.536 local terms energy: -97.207174 where: bonds (distance) C4'-P energy: -17.466 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -25.880 flat angles P-C4'-P energy: -10.689 tors. eta vs tors. theta energy: -20.307 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.347 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 601 Temperature: 1.300000 Total energy: -285.318575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.318575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.357377 (E_RNA) where: Base-Base interactions energy: -209.573 where: short stacking energy: -75.725 Base-Backbone interact. energy: -0.908 local terms energy: -75.315854 where: bonds (distance) C4'-P energy: -19.679 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -18.657 flat angles P-C4'-P energy: -3.809 tors. eta vs tors. theta energy: -9.252 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 601 Temperature: 1.350000 Total energy: -279.493209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.493209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.065716 (E_RNA) where: Base-Base interactions energy: -198.107 where: short stacking energy: -79.159 Base-Backbone interact. energy: -0.657 local terms energy: -81.302219 where: bonds (distance) C4'-P energy: -23.914 bonds (distance) P-C4' energy: -13.797 flat angles C4'-P-C4' energy: -17.277 flat angles P-C4'-P energy: -14.599 tors. eta vs tors. theta energy: -11.715 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 602 Temperature: 0.900000 Total energy: -394.509493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.509493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.562229 (E_RNA) where: Base-Base interactions energy: -267.655 where: short stacking energy: -112.138 Base-Backbone interact. energy: -2.187 local terms energy: -124.720108 where: bonds (distance) C4'-P energy: -28.151 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -24.074 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: -31.957 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 602 Temperature: 0.950000 Total energy: -379.733384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.733384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.743141 (E_RNA) where: Base-Base interactions energy: -265.107 where: short stacking energy: -111.629 Base-Backbone interact. energy: -0.577 local terms energy: -114.059352 where: bonds (distance) C4'-P energy: -15.030 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -14.841 tors. eta vs tors. theta energy: -26.988 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 602 Temperature: 1.000000 Total energy: -369.394946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.394946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.631896 (E_RNA) where: Base-Base interactions energy: -241.376 where: short stacking energy: -103.127 Base-Backbone interact. energy: -0.222 local terms energy: -128.034534 where: bonds (distance) C4'-P energy: -25.156 bonds (distance) P-C4' energy: -29.385 flat angles C4'-P-C4' energy: -25.147 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -27.176 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 602 Temperature: 1.050000 Total energy: -342.367837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.367837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.569893 (E_RNA) where: Base-Base interactions energy: -241.878 where: short stacking energy: -107.567 Base-Backbone interact. energy: -0.239 local terms energy: -100.453072 where: bonds (distance) C4'-P energy: -18.589 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -22.444 flat angles P-C4'-P energy: -15.396 tors. eta vs tors. theta energy: -18.571 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 602 Temperature: 1.100000 Total energy: -348.502499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.502499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.749277 (E_RNA) where: Base-Base interactions energy: -236.176 where: short stacking energy: -91.866 Base-Backbone interact. energy: 0.094 local terms energy: -112.666874 where: bonds (distance) C4'-P energy: -25.168 bonds (distance) P-C4' energy: -22.400 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -15.852 tors. eta vs tors. theta energy: -20.451 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 602 Temperature: 1.150000 Total energy: -294.386929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.386929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.957251 (E_RNA) where: Base-Base interactions energy: -204.541 where: short stacking energy: -84.770 Base-Backbone interact. energy: -0.292 local terms energy: -98.123597 where: bonds (distance) C4'-P energy: -21.107 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -21.183 flat angles P-C4'-P energy: -10.656 tors. eta vs tors. theta energy: -16.923 Dist. restrs. and SS energy: 8.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 602 Temperature: 1.200000 Total energy: -339.472708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.472708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.575187 (E_RNA) where: Base-Base interactions energy: -237.911 where: short stacking energy: -95.588 Base-Backbone interact. energy: -0.091 local terms energy: -102.156136 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -19.082 flat angles C4'-P-C4' energy: -20.659 flat angles P-C4'-P energy: -17.311 tors. eta vs tors. theta energy: -20.226 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 602 Temperature: 1.250000 Total energy: -315.779519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.779519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.010575 (E_RNA) where: Base-Base interactions energy: -223.882 where: short stacking energy: -86.598 Base-Backbone interact. energy: -1.017 local terms energy: -91.111635 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -21.897 flat angles C4'-P-C4' energy: -19.021 flat angles P-C4'-P energy: -9.781 tors. eta vs tors. theta energy: -13.262 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 602 Temperature: 1.300000 Total energy: -292.289892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.289892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.298655 (E_RNA) where: Base-Base interactions energy: -200.668 where: short stacking energy: -77.869 Base-Backbone interact. energy: -1.088 local terms energy: -91.543117 where: bonds (distance) C4'-P energy: -18.019 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -16.645 flat angles P-C4'-P energy: -15.840 tors. eta vs tors. theta energy: -14.845 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 602 Temperature: 1.350000 Total energy: -280.897659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.897659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.997430 (E_RNA) where: Base-Base interactions energy: -199.305 where: short stacking energy: -67.955 Base-Backbone interact. energy: 0.775 local terms energy: -84.020848 where: bonds (distance) C4'-P energy: -19.582 bonds (distance) P-C4' energy: -19.522 flat angles C4'-P-C4' energy: -20.292 flat angles P-C4'-P energy: -14.577 tors. eta vs tors. theta energy: -10.047 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.553 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 603 Temperature: 0.900000 Total energy: -400.608204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.608204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.818103 (E_RNA) where: Base-Base interactions energy: -272.414 where: short stacking energy: -116.253 Base-Backbone interact. energy: -2.293 local terms energy: -126.110478 where: bonds (distance) C4'-P energy: -26.348 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -14.891 tors. eta vs tors. theta energy: -31.230 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 603 Temperature: 0.950000 Total energy: -379.367543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.367543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.516234 (E_RNA) where: Base-Base interactions energy: -260.144 where: short stacking energy: -115.864 Base-Backbone interact. energy: -0.544 local terms energy: -118.828712 where: bonds (distance) C4'-P energy: -24.751 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -20.827 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -29.462 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 603 Temperature: 1.000000 Total energy: -372.839022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.839022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.065794 (E_RNA) where: Base-Base interactions energy: -253.255 where: short stacking energy: -105.619 Base-Backbone interact. energy: -0.625 local terms energy: -119.185429 where: bonds (distance) C4'-P energy: -24.179 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -17.689 tors. eta vs tors. theta energy: -23.695 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 603 Temperature: 1.050000 Total energy: -363.844434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.844434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.105555 (E_RNA) where: Base-Base interactions energy: -247.437 where: short stacking energy: -100.593 Base-Backbone interact. energy: -0.572 local terms energy: -116.097025 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -25.512 flat angles P-C4'-P energy: -15.798 tors. eta vs tors. theta energy: -22.799 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 603 Temperature: 1.100000 Total energy: -332.132386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.132386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.370844 (E_RNA) where: Base-Base interactions energy: -227.675 where: short stacking energy: -96.507 Base-Backbone interact. energy: -0.540 local terms energy: -104.155826 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -21.190 flat angles P-C4'-P energy: -12.363 tors. eta vs tors. theta energy: -22.374 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 603 Temperature: 1.150000 Total energy: -348.739060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.739060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.888396 (E_RNA) where: Base-Base interactions energy: -230.416 where: short stacking energy: -92.723 Base-Backbone interact. energy: -0.039 local terms energy: -118.471672 where: bonds (distance) C4'-P energy: -20.892 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -28.160 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -22.037 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 603 Temperature: 1.200000 Total energy: -316.582270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.582270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.125604 (E_RNA) where: Base-Base interactions energy: -212.330 where: short stacking energy: -89.667 Base-Backbone interact. energy: -1.194 local terms energy: -109.601764 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -23.569 flat angles P-C4'-P energy: -16.279 tors. eta vs tors. theta energy: -20.430 Dist. restrs. and SS energy: 6.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 603 Temperature: 1.250000 Total energy: -303.908237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.908237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.606999 (E_RNA) where: Base-Base interactions energy: -212.722 where: short stacking energy: -92.907 Base-Backbone interact. energy: 0.339 local terms energy: -92.223805 where: bonds (distance) C4'-P energy: -25.354 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -14.503 flat angles P-C4'-P energy: -11.022 tors. eta vs tors. theta energy: -15.235 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 603 Temperature: 1.300000 Total energy: -321.661795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.661795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.694041 (E_RNA) where: Base-Base interactions energy: -222.028 where: short stacking energy: -94.801 Base-Backbone interact. energy: 0.144 local terms energy: -99.809439 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -23.291 flat angles C4'-P-C4' energy: -21.673 flat angles P-C4'-P energy: -10.625 tors. eta vs tors. theta energy: -18.788 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 603 Temperature: 1.350000 Total energy: -294.428625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.428625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.462204 (E_RNA) where: Base-Base interactions energy: -205.779 where: short stacking energy: -77.066 Base-Backbone interact. energy: 0.405 local terms energy: -89.558343 where: bonds (distance) C4'-P energy: -19.823 bonds (distance) P-C4' energy: -17.074 flat angles C4'-P-C4' energy: -27.419 flat angles P-C4'-P energy: -12.975 tors. eta vs tors. theta energy: -12.267 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 604 Temperature: 0.900000 Total energy: -400.734076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.734076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.847038 (E_RNA) where: Base-Base interactions energy: -271.814 where: short stacking energy: -121.813 Base-Backbone interact. energy: -0.772 local terms energy: -128.261072 where: bonds (distance) C4'-P energy: -24.933 bonds (distance) P-C4' energy: -20.687 flat angles C4'-P-C4' energy: -29.327 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: -33.811 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 604 Temperature: 0.950000 Total energy: -390.877211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.877211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.050751 (E_RNA) where: Base-Base interactions energy: -265.706 where: short stacking energy: -128.276 Base-Backbone interact. energy: -0.419 local terms energy: -124.926408 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -24.336 flat angles P-C4'-P energy: -18.614 tors. eta vs tors. theta energy: -33.423 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 604 Temperature: 1.000000 Total energy: -383.952020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.952020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.952020 (E_RNA) where: Base-Base interactions energy: -264.707 where: short stacking energy: -116.248 Base-Backbone interact. energy: -0.228 local terms energy: -119.016634 where: bonds (distance) C4'-P energy: -27.230 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -24.173 flat angles P-C4'-P energy: -15.032 tors. eta vs tors. theta energy: -26.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 604 Temperature: 1.050000 Total energy: -362.079952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.079952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.127650 (E_RNA) where: Base-Base interactions energy: -251.244 where: short stacking energy: -103.774 Base-Backbone interact. energy: -0.204 local terms energy: -110.679231 where: bonds (distance) C4'-P energy: -29.465 bonds (distance) P-C4' energy: -20.876 flat angles C4'-P-C4' energy: -21.044 flat angles P-C4'-P energy: -16.670 tors. eta vs tors. theta energy: -22.624 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 604 Temperature: 1.100000 Total energy: -315.815679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.815679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.868147 (E_RNA) where: Base-Base interactions energy: -213.592 where: short stacking energy: -77.710 Base-Backbone interact. energy: -0.107 local terms energy: -102.168722 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -26.696 flat angles C4'-P-C4' energy: -23.818 flat angles P-C4'-P energy: -14.467 tors. eta vs tors. theta energy: -14.812 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 604 Temperature: 1.150000 Total energy: -332.350131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.350131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.469224 (E_RNA) where: Base-Base interactions energy: -228.994 where: short stacking energy: -92.117 Base-Backbone interact. energy: -0.821 local terms energy: -102.653623 where: bonds (distance) C4'-P energy: -26.850 bonds (distance) P-C4' energy: -23.269 flat angles C4'-P-C4' energy: -14.272 flat angles P-C4'-P energy: -14.359 tors. eta vs tors. theta energy: -23.905 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 604 Temperature: 1.200000 Total energy: -325.700698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.700698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.783763 (E_RNA) where: Base-Base interactions energy: -222.689 where: short stacking energy: -86.156 Base-Backbone interact. energy: -1.179 local terms energy: -105.915747 where: bonds (distance) C4'-P energy: -18.794 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -26.465 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -16.995 Dist. restrs. and SS energy: 4.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 604 Temperature: 1.250000 Total energy: -295.572382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.572382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.412465 (E_RNA) where: Base-Base interactions energy: -195.669 where: short stacking energy: -84.524 Base-Backbone interact. energy: -1.549 local terms energy: -104.557025 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -21.967 flat angles C4'-P-C4' energy: -18.700 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -23.286 Dist. restrs. and SS energy: 5.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 604 Temperature: 1.300000 Total energy: -307.954540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.954540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.662986 (E_RNA) where: Base-Base interactions energy: -204.522 where: short stacking energy: -81.749 Base-Backbone interact. energy: 1.033 local terms energy: -105.173802 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -25.506 flat angles C4'-P-C4' energy: -24.086 flat angles P-C4'-P energy: -17.140 tors. eta vs tors. theta energy: -15.863 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 604 Temperature: 1.350000 Total energy: -316.719819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.719819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.859015 (E_RNA) where: Base-Base interactions energy: -215.367 where: short stacking energy: -83.080 Base-Backbone interact. energy: -0.185 local terms energy: -101.306488 where: bonds (distance) C4'-P energy: -25.851 bonds (distance) P-C4' energy: -17.221 flat angles C4'-P-C4' energy: -27.143 flat angles P-C4'-P energy: -12.841 tors. eta vs tors. theta energy: -18.251 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 605 Temperature: 0.900000 Total energy: -417.850371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.850371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.044766 (E_RNA) where: Base-Base interactions energy: -281.069 where: short stacking energy: -121.531 Base-Backbone interact. energy: -1.670 local terms energy: -135.306476 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -28.219 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -34.474 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 605 Temperature: 0.950000 Total energy: -403.984551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.984551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.018484 (E_RNA) where: Base-Base interactions energy: -275.242 where: short stacking energy: -125.395 Base-Backbone interact. energy: -0.248 local terms energy: -128.528414 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -25.202 flat angles C4'-P-C4' energy: -27.883 flat angles P-C4'-P energy: -13.025 tors. eta vs tors. theta energy: -38.928 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 605 Temperature: 1.000000 Total energy: -376.393008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.393008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.552102 (E_RNA) where: Base-Base interactions energy: -258.098 where: short stacking energy: -108.854 Base-Backbone interact. energy: -1.246 local terms energy: -117.208288 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -23.731 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -19.951 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 605 Temperature: 1.050000 Total energy: -356.988312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.988312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.101204 (E_RNA) where: Base-Base interactions energy: -252.702 where: short stacking energy: -101.096 Base-Backbone interact. energy: -1.589 local terms energy: -102.810672 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -23.405 flat angles C4'-P-C4' energy: -17.081 flat angles P-C4'-P energy: -15.000 tors. eta vs tors. theta energy: -21.408 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 605 Temperature: 1.100000 Total energy: -327.668507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.668507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.986728 (E_RNA) where: Base-Base interactions energy: -211.536 where: short stacking energy: -84.156 Base-Backbone interact. energy: 0.414 local terms energy: -116.864539 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -30.460 flat angles C4'-P-C4' energy: -25.214 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -19.160 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 605 Temperature: 1.150000 Total energy: -340.666886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.666886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.298540 (E_RNA) where: Base-Base interactions energy: -238.618 where: short stacking energy: -97.484 Base-Backbone interact. energy: -1.441 local terms energy: -101.240045 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -19.938 flat angles C4'-P-C4' energy: -23.033 flat angles P-C4'-P energy: -15.142 tors. eta vs tors. theta energy: -20.475 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 605 Temperature: 1.200000 Total energy: -333.760536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.760536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.901121 (E_RNA) where: Base-Base interactions energy: -229.524 where: short stacking energy: -97.722 Base-Backbone interact. energy: -0.683 local terms energy: -103.694586 where: bonds (distance) C4'-P energy: -23.140 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -24.379 flat angles P-C4'-P energy: -11.926 tors. eta vs tors. theta energy: -22.139 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 605 Temperature: 1.250000 Total energy: -294.525170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.525170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.667498 (E_RNA) where: Base-Base interactions energy: -205.898 where: short stacking energy: -71.611 Base-Backbone interact. energy: -2.587 local terms energy: -86.182738 where: bonds (distance) C4'-P energy: -14.011 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -25.575 flat angles P-C4'-P energy: -15.030 tors. eta vs tors. theta energy: -12.064 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 605 Temperature: 1.300000 Total energy: -284.949983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.949983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.036229 (E_RNA) where: Base-Base interactions energy: -210.089 where: short stacking energy: -82.444 Base-Backbone interact. energy: -1.527 local terms energy: -81.420535 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -14.728 flat angles P-C4'-P energy: -13.034 tors. eta vs tors. theta energy: -8.162 Dist. restrs. and SS energy: 8.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 605 Temperature: 1.350000 Total energy: -294.096130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.096130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.507974 (E_RNA) where: Base-Base interactions energy: -203.827 where: short stacking energy: -78.152 Base-Backbone interact. energy: -0.356 local terms energy: -90.325351 where: bonds (distance) C4'-P energy: -22.138 bonds (distance) P-C4' energy: -20.942 flat angles C4'-P-C4' energy: -20.923 flat angles P-C4'-P energy: -9.382 tors. eta vs tors. theta energy: -16.940 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 606 Temperature: 0.900000 Total energy: -407.417233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.417233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.515764 (E_RNA) where: Base-Base interactions energy: -280.493 where: short stacking energy: -133.584 Base-Backbone interact. energy: -2.337 local terms energy: -124.686431 where: bonds (distance) C4'-P energy: -22.974 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -26.171 flat angles P-C4'-P energy: -16.130 tors. eta vs tors. theta energy: -34.408 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 606 Temperature: 0.950000 Total energy: -408.082670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.082670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.082670 (E_RNA) where: Base-Base interactions energy: -276.001 where: short stacking energy: -126.935 Base-Backbone interact. energy: -2.029 local terms energy: -130.053144 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -26.680 flat angles P-C4'-P energy: -18.194 tors. eta vs tors. theta energy: -34.968 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 606 Temperature: 1.000000 Total energy: -369.910210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.910210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.989268 (E_RNA) where: Base-Base interactions energy: -261.406 where: short stacking energy: -114.449 Base-Backbone interact. energy: 0.327 local terms energy: -108.909888 where: bonds (distance) C4'-P energy: -19.169 bonds (distance) P-C4' energy: -27.896 flat angles C4'-P-C4' energy: -18.520 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -24.139 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 606 Temperature: 1.050000 Total energy: -372.752998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.752998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.832072 (E_RNA) where: Base-Base interactions energy: -248.673 where: short stacking energy: -99.309 Base-Backbone interact. energy: -1.265 local terms energy: -122.894123 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -26.105 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -23.342 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 606 Temperature: 1.100000 Total energy: -340.966158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.966158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.556319 (E_RNA) where: Base-Base interactions energy: -234.548 where: short stacking energy: -88.091 Base-Backbone interact. energy: -2.054 local terms energy: -104.954660 where: bonds (distance) C4'-P energy: -22.097 bonds (distance) P-C4' energy: -22.439 flat angles C4'-P-C4' energy: -24.650 flat angles P-C4'-P energy: -15.539 tors. eta vs tors. theta energy: -20.229 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 606 Temperature: 1.150000 Total energy: -332.204823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.204823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.323322 (E_RNA) where: Base-Base interactions energy: -230.659 where: short stacking energy: -98.371 Base-Backbone interact. energy: -0.387 local terms energy: -101.277007 where: bonds (distance) C4'-P energy: -14.499 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -20.940 flat angles P-C4'-P energy: -16.277 tors. eta vs tors. theta energy: -22.210 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 606 Temperature: 1.200000 Total energy: -315.054909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.054909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.311018 (E_RNA) where: Base-Base interactions energy: -209.244 where: short stacking energy: -92.827 Base-Backbone interact. energy: 0.528 local terms energy: -106.594410 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -23.295 flat angles C4'-P-C4' energy: -24.028 flat angles P-C4'-P energy: -12.007 tors. eta vs tors. theta energy: -22.181 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 606 Temperature: 1.250000 Total energy: -303.999454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.999454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.274337 (E_RNA) where: Base-Base interactions energy: -207.536 where: short stacking energy: -67.083 Base-Backbone interact. energy: 0.302 local terms energy: -97.040490 where: bonds (distance) C4'-P energy: -25.508 bonds (distance) P-C4' energy: -25.401 flat angles C4'-P-C4' energy: -17.211 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: -9.979 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 606 Temperature: 1.300000 Total energy: -294.530106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.530106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.867182 (E_RNA) where: Base-Base interactions energy: -212.027 where: short stacking energy: -82.239 Base-Backbone interact. energy: -0.291 local terms energy: -82.549198 where: bonds (distance) C4'-P energy: -15.103 bonds (distance) P-C4' energy: -21.508 flat angles C4'-P-C4' energy: -17.491 flat angles P-C4'-P energy: -16.814 tors. eta vs tors. theta energy: -11.633 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 606 Temperature: 1.350000 Total energy: -302.158455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.158455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.678148 (E_RNA) where: Base-Base interactions energy: -213.938 where: short stacking energy: -85.800 Base-Backbone interact. energy: -1.080 local terms energy: -94.309205 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -21.696 flat angles C4'-P-C4' energy: -19.838 flat angles P-C4'-P energy: -13.280 tors. eta vs tors. theta energy: -18.700 Dist. restrs. and SS energy: 6.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.649 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 607 Temperature: 0.900000 Total energy: -416.278888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.278888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.595765 (E_RNA) where: Base-Base interactions energy: -277.253 where: short stacking energy: -130.823 Base-Backbone interact. energy: -0.223 local terms energy: -139.120456 where: bonds (distance) C4'-P energy: -27.441 bonds (distance) P-C4' energy: -26.351 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -36.559 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 607 Temperature: 0.950000 Total energy: -404.935931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.935931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.117960 (E_RNA) where: Base-Base interactions energy: -280.527 where: short stacking energy: -125.946 Base-Backbone interact. energy: 1.439 local terms energy: -126.029234 where: bonds (distance) C4'-P energy: -25.661 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -16.479 tors. eta vs tors. theta energy: -32.296 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 607 Temperature: 1.000000 Total energy: -367.336314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.336314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.414281 (E_RNA) where: Base-Base interactions energy: -258.603 where: short stacking energy: -115.476 Base-Backbone interact. energy: -0.389 local terms energy: -108.423033 where: bonds (distance) C4'-P energy: -16.564 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -23.465 flat angles P-C4'-P energy: -20.067 tors. eta vs tors. theta energy: -23.331 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 607 Temperature: 1.050000 Total energy: -356.275295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.275295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.409360 (E_RNA) where: Base-Base interactions energy: -252.927 where: short stacking energy: -104.858 Base-Backbone interact. energy: 1.484 local terms energy: -104.966219 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -17.055 flat angles C4'-P-C4' energy: -24.626 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -16.461 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 607 Temperature: 1.100000 Total energy: -337.564594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.564594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.686277 (E_RNA) where: Base-Base interactions energy: -242.079 where: short stacking energy: -92.201 Base-Backbone interact. energy: 2.315 local terms energy: -97.922385 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -23.031 flat angles P-C4'-P energy: -11.844 tors. eta vs tors. theta energy: -14.504 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 607 Temperature: 1.150000 Total energy: -322.985044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.985044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.067335 (E_RNA) where: Base-Base interactions energy: -220.402 where: short stacking energy: -92.287 Base-Backbone interact. energy: -0.135 local terms energy: -102.529576 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -20.400 flat angles P-C4'-P energy: -6.915 tors. eta vs tors. theta energy: -21.850 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 607 Temperature: 1.200000 Total energy: -303.664583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.664583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.774614 (E_RNA) where: Base-Base interactions energy: -214.657 where: short stacking energy: -82.548 Base-Backbone interact. energy: -0.161 local terms energy: -88.956120 where: bonds (distance) C4'-P energy: -19.210 bonds (distance) P-C4' energy: -21.505 flat angles C4'-P-C4' energy: -17.735 flat angles P-C4'-P energy: -17.118 tors. eta vs tors. theta energy: -13.388 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 607 Temperature: 1.250000 Total energy: -308.810201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.810201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.921233 (E_RNA) where: Base-Base interactions energy: -209.244 where: short stacking energy: -77.974 Base-Backbone interact. energy: -0.443 local terms energy: -99.233940 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -24.257 flat angles P-C4'-P energy: -12.607 tors. eta vs tors. theta energy: -13.299 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 607 Temperature: 1.300000 Total energy: -286.269762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.269762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.629239 (E_RNA) where: Base-Base interactions energy: -189.173 where: short stacking energy: -65.653 Base-Backbone interact. energy: -0.259 local terms energy: -97.596558 where: bonds (distance) C4'-P energy: -27.595 bonds (distance) P-C4' energy: -27.560 flat angles C4'-P-C4' energy: -22.993 flat angles P-C4'-P energy: -11.792 tors. eta vs tors. theta energy: -7.657 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 607 Temperature: 1.350000 Total energy: -259.059989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.059989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.789883 (E_RNA) where: Base-Base interactions energy: -174.272 where: short stacking energy: -58.353 Base-Backbone interact. energy: -0.619 local terms energy: -91.898221 where: bonds (distance) C4'-P energy: -16.585 bonds (distance) P-C4' energy: -22.500 flat angles C4'-P-C4' energy: -25.247 flat angles P-C4'-P energy: -13.905 tors. eta vs tors. theta energy: -13.661 Dist. restrs. and SS energy: 7.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 608 Temperature: 0.900000 Total energy: -410.657120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.657120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.762046 (E_RNA) where: Base-Base interactions energy: -284.614 where: short stacking energy: -123.287 Base-Backbone interact. energy: -1.654 local terms energy: -124.493587 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -21.346 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -31.271 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 608 Temperature: 0.950000 Total energy: -406.485365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.485365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.656150 (E_RNA) where: Base-Base interactions energy: -272.067 where: short stacking energy: -124.088 Base-Backbone interact. energy: 1.429 local terms energy: -136.017406 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -26.387 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -34.973 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 608 Temperature: 1.000000 Total energy: -364.410410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.410410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.546910 (E_RNA) where: Base-Base interactions energy: -254.095 where: short stacking energy: -99.946 Base-Backbone interact. energy: -1.441 local terms energy: -109.011269 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -21.419 flat angles C4'-P-C4' energy: -22.294 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -17.555 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 608 Temperature: 1.050000 Total energy: -357.160408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.160408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.314272 (E_RNA) where: Base-Base interactions energy: -256.400 where: short stacking energy: -102.683 Base-Backbone interact. energy: -1.405 local terms energy: -99.509677 where: bonds (distance) C4'-P energy: -21.007 bonds (distance) P-C4' energy: -21.985 flat angles C4'-P-C4' energy: -20.620 flat angles P-C4'-P energy: -15.475 tors. eta vs tors. theta energy: -20.422 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 608 Temperature: 1.100000 Total energy: -345.252593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.252593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.424395 (E_RNA) where: Base-Base interactions energy: -231.230 where: short stacking energy: -96.638 Base-Backbone interact. energy: -0.205 local terms energy: -113.989462 where: bonds (distance) C4'-P energy: -18.897 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -27.025 flat angles P-C4'-P energy: -17.176 tors. eta vs tors. theta energy: -22.832 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 608 Temperature: 1.150000 Total energy: -358.971426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.971426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.157980 (E_RNA) where: Base-Base interactions energy: -245.682 where: short stacking energy: -100.214 Base-Backbone interact. energy: 0.147 local terms energy: -113.623698 where: bonds (distance) C4'-P energy: -26.137 bonds (distance) P-C4' energy: -16.529 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -19.598 tors. eta vs tors. theta energy: -23.238 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 608 Temperature: 1.200000 Total energy: -321.159895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.159895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.252984 (E_RNA) where: Base-Base interactions energy: -219.667 where: short stacking energy: -87.523 Base-Backbone interact. energy: -0.698 local terms energy: -100.887280 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -23.905 flat angles P-C4'-P energy: -14.070 tors. eta vs tors. theta energy: -12.238 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 608 Temperature: 1.250000 Total energy: -304.526774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.526774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.912432 (E_RNA) where: Base-Base interactions energy: -211.620 where: short stacking energy: -84.107 Base-Backbone interact. energy: -1.831 local terms energy: -91.461000 where: bonds (distance) C4'-P energy: -16.569 bonds (distance) P-C4' energy: -24.073 flat angles C4'-P-C4' energy: -24.245 flat angles P-C4'-P energy: -13.022 tors. eta vs tors. theta energy: -13.551 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 608 Temperature: 1.300000 Total energy: -301.372451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.372451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.546200 (E_RNA) where: Base-Base interactions energy: -217.571 where: short stacking energy: -90.735 Base-Backbone interact. energy: 1.291 local terms energy: -85.716336 where: bonds (distance) C4'-P energy: -12.463 bonds (distance) P-C4' energy: -19.978 flat angles C4'-P-C4' energy: -21.772 flat angles P-C4'-P energy: -17.321 tors. eta vs tors. theta energy: -14.183 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 608 Temperature: 1.350000 Total energy: -277.749939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.749939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.436886 (E_RNA) where: Base-Base interactions energy: -193.024 where: short stacking energy: -77.355 Base-Backbone interact. energy: -2.000 local terms energy: -89.412810 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -20.810 flat angles C4'-P-C4' energy: -20.307 flat angles P-C4'-P energy: -12.281 tors. eta vs tors. theta energy: -12.536 Dist. restrs. and SS energy: 6.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 609 Temperature: 0.900000 Total energy: -419.364140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.364140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.412121 (E_RNA) where: Base-Base interactions energy: -286.232 where: short stacking energy: -133.535 Base-Backbone interact. energy: -0.045 local terms energy: -133.134472 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -32.458 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 609 Temperature: 0.950000 Total energy: -408.011686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.011686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.054980 (E_RNA) where: Base-Base interactions energy: -272.140 where: short stacking energy: -123.873 Base-Backbone interact. energy: -0.797 local terms energy: -135.118221 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -30.824 flat angles C4'-P-C4' energy: -22.854 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -35.538 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 609 Temperature: 1.000000 Total energy: -348.340936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.340936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.460956 (E_RNA) where: Base-Base interactions energy: -239.602 where: short stacking energy: -96.736 Base-Backbone interact. energy: -0.354 local terms energy: -108.504395 where: bonds (distance) C4'-P energy: -21.550 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -25.559 flat angles P-C4'-P energy: -15.600 tors. eta vs tors. theta energy: -18.829 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 609 Temperature: 1.050000 Total energy: -343.697200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.697200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.801014 (E_RNA) where: Base-Base interactions energy: -227.571 where: short stacking energy: -103.079 Base-Backbone interact. energy: -0.113 local terms energy: -116.116994 where: bonds (distance) C4'-P energy: -20.199 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -27.496 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -23.226 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 609 Temperature: 1.100000 Total energy: -354.675314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.675314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.104012 (E_RNA) where: Base-Base interactions energy: -242.485 where: short stacking energy: -93.173 Base-Backbone interact. energy: -0.894 local terms energy: -111.725586 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -19.703 flat angles C4'-P-C4' energy: -21.863 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -23.093 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 609 Temperature: 1.150000 Total energy: -324.313271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.313271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.430005 (E_RNA) where: Base-Base interactions energy: -222.285 where: short stacking energy: -85.042 Base-Backbone interact. energy: -0.632 local terms energy: -101.512733 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -24.531 flat angles C4'-P-C4' energy: -23.049 flat angles P-C4'-P energy: -16.886 tors. eta vs tors. theta energy: -11.918 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 609 Temperature: 1.200000 Total energy: -354.054439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.054439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.129633 (E_RNA) where: Base-Base interactions energy: -242.277 where: short stacking energy: -98.099 Base-Backbone interact. energy: -1.196 local terms energy: -110.656555 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -16.072 flat angles C4'-P-C4' energy: -27.545 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -28.153 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 609 Temperature: 1.250000 Total energy: -304.672459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.672459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.938942 (E_RNA) where: Base-Base interactions energy: -216.045 where: short stacking energy: -89.295 Base-Backbone interact. energy: 3.188 local terms energy: -92.225779 where: bonds (distance) C4'-P energy: -14.329 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -23.126 flat angles P-C4'-P energy: -12.281 tors. eta vs tors. theta energy: -17.021 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 609 Temperature: 1.300000 Total energy: -300.193938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.193938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.307019 (E_RNA) where: Base-Base interactions energy: -197.335 where: short stacking energy: -73.959 Base-Backbone interact. energy: -0.749 local terms energy: -102.223849 where: bonds (distance) C4'-P energy: -22.890 bonds (distance) P-C4' energy: -20.643 flat angles C4'-P-C4' energy: -25.082 flat angles P-C4'-P energy: -18.255 tors. eta vs tors. theta energy: -15.352 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 609 Temperature: 1.350000 Total energy: -261.556642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.556642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.936196 (E_RNA) where: Base-Base interactions energy: -186.944 where: short stacking energy: -74.569 Base-Backbone interact. energy: 1.076 local terms energy: -83.067979 where: bonds (distance) C4'-P energy: -11.486 bonds (distance) P-C4' energy: -22.048 flat angles C4'-P-C4' energy: -23.582 flat angles P-C4'-P energy: -11.363 tors. eta vs tors. theta energy: -14.589 Dist. restrs. and SS energy: 7.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 610 Temperature: 0.900000 Total energy: -405.986781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.986781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.171423 (E_RNA) where: Base-Base interactions energy: -265.935 where: short stacking energy: -126.385 Base-Backbone interact. energy: -0.293 local terms energy: -139.943333 where: bonds (distance) C4'-P energy: -26.700 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -33.614 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 610 Temperature: 0.950000 Total energy: -424.103939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.103939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.144485 (E_RNA) where: Base-Base interactions energy: -295.969 where: short stacking energy: -130.505 Base-Backbone interact. energy: -1.280 local terms energy: -126.895193 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -25.017 flat angles P-C4'-P energy: -17.638 tors. eta vs tors. theta energy: -33.452 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 610 Temperature: 1.000000 Total energy: -333.015821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.015821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.196714 (E_RNA) where: Base-Base interactions energy: -224.136 where: short stacking energy: -86.963 Base-Backbone interact. energy: -0.389 local terms energy: -108.671296 where: bonds (distance) C4'-P energy: -27.627 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -19.943 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -17.180 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 610 Temperature: 1.050000 Total energy: -343.730022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.730022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.872528 (E_RNA) where: Base-Base interactions energy: -244.204 where: short stacking energy: -92.068 Base-Backbone interact. energy: -2.896 local terms energy: -96.772625 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -24.072 flat angles C4'-P-C4' energy: -15.121 flat angles P-C4'-P energy: -14.264 tors. eta vs tors. theta energy: -17.623 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 610 Temperature: 1.100000 Total energy: -376.980057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.980057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.090849 (E_RNA) where: Base-Base interactions energy: -259.357 where: short stacking energy: -106.769 Base-Backbone interact. energy: -0.414 local terms energy: -117.319472 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -23.528 flat angles C4'-P-C4' energy: -25.210 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -26.222 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 610 Temperature: 1.150000 Total energy: -305.852522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.852522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.003218 (E_RNA) where: Base-Base interactions energy: -212.117 where: short stacking energy: -79.773 Base-Backbone interact. energy: -0.873 local terms energy: -93.013586 where: bonds (distance) C4'-P energy: -22.262 bonds (distance) P-C4' energy: -23.180 flat angles C4'-P-C4' energy: -24.312 flat angles P-C4'-P energy: -12.870 tors. eta vs tors. theta energy: -10.391 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 610 Temperature: 1.200000 Total energy: -341.970436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.970436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.972972 (E_RNA) where: Base-Base interactions energy: -239.460 where: short stacking energy: -94.670 Base-Backbone interact. energy: -1.986 local terms energy: -100.527035 where: bonds (distance) C4'-P energy: -15.061 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -14.674 tors. eta vs tors. theta energy: -17.367 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 610 Temperature: 1.250000 Total energy: -304.125569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.125569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.383165 (E_RNA) where: Base-Base interactions energy: -204.361 where: short stacking energy: -76.481 Base-Backbone interact. energy: -0.556 local terms energy: -99.466222 where: bonds (distance) C4'-P energy: -17.952 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -23.674 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -15.202 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 610 Temperature: 1.300000 Total energy: -271.776111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.776111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.452952 (E_RNA) where: Base-Base interactions energy: -189.875 where: short stacking energy: -84.924 Base-Backbone interact. energy: -1.032 local terms energy: -88.545521 where: bonds (distance) C4'-P energy: -21.210 bonds (distance) P-C4' energy: -10.670 flat angles C4'-P-C4' energy: -24.539 flat angles P-C4'-P energy: -11.868 tors. eta vs tors. theta energy: -20.258 Dist. restrs. and SS energy: 7.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 610 Temperature: 1.350000 Total energy: -284.271569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.271569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.458366 (E_RNA) where: Base-Base interactions energy: -201.226 where: short stacking energy: -72.905 Base-Backbone interact. energy: -0.217 local terms energy: -83.015328 where: bonds (distance) C4'-P energy: -21.504 bonds (distance) P-C4' energy: -21.578 flat angles C4'-P-C4' energy: -14.458 flat angles P-C4'-P energy: -13.329 tors. eta vs tors. theta energy: -12.146 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 611 Temperature: 0.900000 Total energy: -388.894916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.894916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.087598 (E_RNA) where: Base-Base interactions energy: -268.732 where: short stacking energy: -125.619 Base-Backbone interact. energy: 0.233 local terms energy: -120.588713 where: bonds (distance) C4'-P energy: -14.423 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -26.125 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -32.872 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 611 Temperature: 0.950000 Total energy: -415.972890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.972890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.039467 (E_RNA) where: Base-Base interactions energy: -282.641 where: short stacking energy: -124.959 Base-Backbone interact. energy: -0.207 local terms energy: -133.191021 where: bonds (distance) C4'-P energy: -23.773 bonds (distance) P-C4' energy: -27.615 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -17.743 tors. eta vs tors. theta energy: -33.553 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 611 Temperature: 1.000000 Total energy: -337.737317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.737317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.898512 (E_RNA) where: Base-Base interactions energy: -229.823 where: short stacking energy: -95.678 Base-Backbone interact. energy: -0.759 local terms energy: -107.316696 where: bonds (distance) C4'-P energy: -20.573 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -20.799 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -18.084 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 611 Temperature: 1.050000 Total energy: -376.842922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.842922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.017373 (E_RNA) where: Base-Base interactions energy: -262.601 where: short stacking energy: -107.766 Base-Backbone interact. energy: -0.404 local terms energy: -114.012315 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -25.291 flat angles C4'-P-C4' energy: -23.555 flat angles P-C4'-P energy: -17.111 tors. eta vs tors. theta energy: -26.806 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 611 Temperature: 1.100000 Total energy: -342.084371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.084371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.102287 (E_RNA) where: Base-Base interactions energy: -250.857 where: short stacking energy: -92.881 Base-Backbone interact. energy: 0.589 local terms energy: -91.834595 where: bonds (distance) C4'-P energy: -16.076 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -20.349 flat angles P-C4'-P energy: -13.072 tors. eta vs tors. theta energy: -16.590 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 611 Temperature: 1.150000 Total energy: -340.868592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.868592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.356063 (E_RNA) where: Base-Base interactions energy: -233.929 where: short stacking energy: -94.733 Base-Backbone interact. energy: 3.335 local terms energy: -110.762301 where: bonds (distance) C4'-P energy: -26.791 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -27.595 flat angles P-C4'-P energy: -14.336 tors. eta vs tors. theta energy: -20.291 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 611 Temperature: 1.200000 Total energy: -320.792304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.792304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.021298 (E_RNA) where: Base-Base interactions energy: -226.066 where: short stacking energy: -90.842 Base-Backbone interact. energy: -0.070 local terms energy: -94.885719 where: bonds (distance) C4'-P energy: -19.704 bonds (distance) P-C4' energy: -24.656 flat angles C4'-P-C4' energy: -14.854 flat angles P-C4'-P energy: -15.892 tors. eta vs tors. theta energy: -19.780 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 611 Temperature: 1.250000 Total energy: -332.771796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.771796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.895988 (E_RNA) where: Base-Base interactions energy: -234.105 where: short stacking energy: -95.746 Base-Backbone interact. energy: -1.003 local terms energy: -98.914131 where: bonds (distance) C4'-P energy: -21.915 bonds (distance) P-C4' energy: -16.566 flat angles C4'-P-C4' energy: -24.946 flat angles P-C4'-P energy: -13.967 tors. eta vs tors. theta energy: -21.520 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.125 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 611 Temperature: 1.300000 Total energy: -270.658639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.658639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.602286 (E_RNA) where: Base-Base interactions energy: -190.658 where: short stacking energy: -76.774 Base-Backbone interact. energy: 0.559 local terms energy: -86.504234 where: bonds (distance) C4'-P energy: -14.310 bonds (distance) P-C4' energy: -19.637 flat angles C4'-P-C4' energy: -22.465 flat angles P-C4'-P energy: -13.150 tors. eta vs tors. theta energy: -16.943 Dist. restrs. and SS energy: 5.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 611 Temperature: 1.350000 Total energy: -289.894953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.894953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.308572 (E_RNA) where: Base-Base interactions energy: -205.320 where: short stacking energy: -83.826 Base-Backbone interact. energy: -0.047 local terms energy: -84.941223 where: bonds (distance) C4'-P energy: -18.063 bonds (distance) P-C4' energy: -20.878 flat angles C4'-P-C4' energy: -19.120 flat angles P-C4'-P energy: -11.452 tors. eta vs tors. theta energy: -15.429 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 612 Temperature: 0.900000 Total energy: -401.520790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.520790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.584279 (E_RNA) where: Base-Base interactions energy: -270.349 where: short stacking energy: -117.082 Base-Backbone interact. energy: -2.002 local terms energy: -129.233861 where: bonds (distance) C4'-P energy: -23.893 bonds (distance) P-C4' energy: -28.804 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -14.043 tors. eta vs tors. theta energy: -34.177 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 612 Temperature: 0.950000 Total energy: -409.871261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.871261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.893105 (E_RNA) where: Base-Base interactions energy: -274.278 where: short stacking energy: -122.830 Base-Backbone interact. energy: -0.797 local terms energy: -134.818249 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -26.870 flat angles C4'-P-C4' energy: -27.463 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -37.030 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 612 Temperature: 1.000000 Total energy: -380.184407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.184407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.380102 (E_RNA) where: Base-Base interactions energy: -256.273 where: short stacking energy: -109.853 Base-Backbone interact. energy: -0.530 local terms energy: -123.576565 where: bonds (distance) C4'-P energy: -25.768 bonds (distance) P-C4' energy: -29.755 flat angles C4'-P-C4' energy: -24.735 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -25.659 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 612 Temperature: 1.050000 Total energy: -345.728161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.728161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.739222 (E_RNA) where: Base-Base interactions energy: -238.013 where: short stacking energy: -97.885 Base-Backbone interact. energy: 1.819 local terms energy: -109.545295 where: bonds (distance) C4'-P energy: -22.527 bonds (distance) P-C4' energy: -26.149 flat angles C4'-P-C4' energy: -27.995 flat angles P-C4'-P energy: -15.237 tors. eta vs tors. theta energy: -17.637 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 612 Temperature: 1.100000 Total energy: -343.313949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.313949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.651668 (E_RNA) where: Base-Base interactions energy: -229.335 where: short stacking energy: -89.627 Base-Backbone interact. energy: -0.402 local terms energy: -113.914277 where: bonds (distance) C4'-P energy: -28.683 bonds (distance) P-C4' energy: -20.856 flat angles C4'-P-C4' energy: -26.424 flat angles P-C4'-P energy: -15.653 tors. eta vs tors. theta energy: -22.299 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 612 Temperature: 1.150000 Total energy: -329.401024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.401024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.516525 (E_RNA) where: Base-Base interactions energy: -250.780 where: short stacking energy: -94.160 Base-Backbone interact. energy: -0.194 local terms energy: -78.542784 where: bonds (distance) C4'-P energy: -16.145 bonds (distance) P-C4' energy: -17.821 flat angles C4'-P-C4' energy: -15.285 flat angles P-C4'-P energy: -11.888 tors. eta vs tors. theta energy: -17.404 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 612 Temperature: 1.200000 Total energy: -333.461541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.461541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.577646 (E_RNA) where: Base-Base interactions energy: -231.436 where: short stacking energy: -92.079 Base-Backbone interact. energy: -0.788 local terms energy: -105.284216 where: bonds (distance) C4'-P energy: -23.264 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -20.549 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -19.533 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.931 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 612 Temperature: 1.250000 Total energy: -313.456157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.456157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.724017 (E_RNA) where: Base-Base interactions energy: -226.047 where: short stacking energy: -88.904 Base-Backbone interact. energy: -0.269 local terms energy: -87.408499 where: bonds (distance) C4'-P energy: -22.341 bonds (distance) P-C4' energy: -22.344 flat angles C4'-P-C4' energy: -15.460 flat angles P-C4'-P energy: -13.773 tors. eta vs tors. theta energy: -13.491 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 612 Temperature: 1.300000 Total energy: -307.038040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.038040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.243175 (E_RNA) where: Base-Base interactions energy: -212.947 where: short stacking energy: -92.870 Base-Backbone interact. energy: 2.163 local terms energy: -96.459768 where: bonds (distance) C4'-P energy: -16.953 bonds (distance) P-C4' energy: -21.290 flat angles C4'-P-C4' energy: -25.606 flat angles P-C4'-P energy: -11.657 tors. eta vs tors. theta energy: -20.954 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 612 Temperature: 1.350000 Total energy: -282.764735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.764735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.212341 (E_RNA) where: Base-Base interactions energy: -186.163 where: short stacking energy: -75.743 Base-Backbone interact. energy: -2.260 local terms energy: -99.789616 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -22.053 flat angles C4'-P-C4' energy: -18.933 flat angles P-C4'-P energy: -17.028 tors. eta vs tors. theta energy: -16.424 Dist. restrs. and SS energy: 5.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 613 Temperature: 0.900000 Total energy: -398.892868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.892868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.154499 (E_RNA) where: Base-Base interactions energy: -273.761 where: short stacking energy: -115.302 Base-Backbone interact. energy: -1.438 local terms energy: -123.956058 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -30.560 flat angles C4'-P-C4' energy: -22.369 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -31.556 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 613 Temperature: 0.950000 Total energy: -406.188878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.188878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.442315 (E_RNA) where: Base-Base interactions energy: -270.975 where: short stacking energy: -125.700 Base-Backbone interact. energy: -0.235 local terms energy: -135.233034 where: bonds (distance) C4'-P energy: -29.191 bonds (distance) P-C4' energy: -26.682 flat angles C4'-P-C4' energy: -25.638 flat angles P-C4'-P energy: -17.278 tors. eta vs tors. theta energy: -36.445 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 613 Temperature: 1.000000 Total energy: -386.943926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.943926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.255502 (E_RNA) where: Base-Base interactions energy: -269.376 where: short stacking energy: -120.614 Base-Backbone interact. energy: -1.445 local terms energy: -116.434132 where: bonds (distance) C4'-P energy: -25.851 bonds (distance) P-C4' energy: -21.924 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -11.829 tors. eta vs tors. theta energy: -28.231 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 613 Temperature: 1.050000 Total energy: -348.154664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.154664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.506774 (E_RNA) where: Base-Base interactions energy: -248.404 where: short stacking energy: -108.458 Base-Backbone interact. energy: 0.797 local terms energy: -100.900021 where: bonds (distance) C4'-P energy: -19.359 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -22.707 flat angles P-C4'-P energy: -11.067 tors. eta vs tors. theta energy: -22.905 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 613 Temperature: 1.100000 Total energy: -331.171877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.171877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.318088 (E_RNA) where: Base-Base interactions energy: -219.505 where: short stacking energy: -88.986 Base-Backbone interact. energy: 0.498 local terms energy: -112.310949 where: bonds (distance) C4'-P energy: -24.875 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -13.942 tors. eta vs tors. theta energy: -17.654 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 613 Temperature: 1.150000 Total energy: -335.535652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.535652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.612553 (E_RNA) where: Base-Base interactions energy: -232.152 where: short stacking energy: -92.703 Base-Backbone interact. energy: 1.734 local terms energy: -107.891468 where: bonds (distance) C4'-P energy: -23.455 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -26.450 flat angles P-C4'-P energy: -11.852 tors. eta vs tors. theta energy: -20.717 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.697 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 613 Temperature: 1.200000 Total energy: -317.395991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.395991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.638782 (E_RNA) where: Base-Base interactions energy: -228.428 where: short stacking energy: -85.488 Base-Backbone interact. energy: -1.334 local terms energy: -87.877436 where: bonds (distance) C4'-P energy: -17.973 bonds (distance) P-C4' energy: -23.140 flat angles C4'-P-C4' energy: -16.331 flat angles P-C4'-P energy: -15.757 tors. eta vs tors. theta energy: -14.677 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 613 Temperature: 1.250000 Total energy: -318.046959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.046959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.130496 (E_RNA) where: Base-Base interactions energy: -223.043 where: short stacking energy: -91.861 Base-Backbone interact. energy: -0.089 local terms energy: -94.999126 where: bonds (distance) C4'-P energy: -14.508 bonds (distance) P-C4' energy: -18.344 flat angles C4'-P-C4' energy: -25.464 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -17.648 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 613 Temperature: 1.300000 Total energy: -292.858281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.858281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.954670 (E_RNA) where: Base-Base interactions energy: -204.590 where: short stacking energy: -81.812 Base-Backbone interact. energy: -0.462 local terms energy: -87.902804 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -19.499 flat angles C4'-P-C4' energy: -17.488 flat angles P-C4'-P energy: -16.634 tors. eta vs tors. theta energy: -12.402 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 613 Temperature: 1.350000 Total energy: -270.111169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.111169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.472950 (E_RNA) where: Base-Base interactions energy: -172.000 where: short stacking energy: -73.020 Base-Backbone interact. energy: -1.383 local terms energy: -103.090432 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -21.264 flat angles C4'-P-C4' energy: -27.341 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -11.130 Dist. restrs. and SS energy: 6.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 614 Temperature: 0.900000 Total energy: -394.394068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.394068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.479038 (E_RNA) where: Base-Base interactions energy: -272.658 where: short stacking energy: -115.412 Base-Backbone interact. energy: -1.652 local terms energy: -120.168512 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -21.997 flat angles C4'-P-C4' energy: -27.100 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -27.740 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 614 Temperature: 0.950000 Total energy: -395.305291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.305291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.327496 (E_RNA) where: Base-Base interactions energy: -271.683 where: short stacking energy: -123.598 Base-Backbone interact. energy: 0.717 local terms energy: -124.360715 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -24.262 flat angles P-C4'-P energy: -14.713 tors. eta vs tors. theta energy: -29.969 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 614 Temperature: 1.000000 Total energy: -390.106875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.106875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.314657 (E_RNA) where: Base-Base interactions energy: -276.366 where: short stacking energy: -115.457 Base-Backbone interact. energy: -0.721 local terms energy: -113.228395 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -20.967 flat angles C4'-P-C4' energy: -26.435 flat angles P-C4'-P energy: -12.273 tors. eta vs tors. theta energy: -27.832 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 614 Temperature: 1.050000 Total energy: -349.503580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.503580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.970327 (E_RNA) where: Base-Base interactions energy: -238.702 where: short stacking energy: -97.019 Base-Backbone interact. energy: -2.019 local terms energy: -109.249424 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -23.671 flat angles C4'-P-C4' energy: -24.371 flat angles P-C4'-P energy: -14.019 tors. eta vs tors. theta energy: -20.713 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 614 Temperature: 1.100000 Total energy: -335.301942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.301942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.978573 (E_RNA) where: Base-Base interactions energy: -234.853 where: short stacking energy: -93.460 Base-Backbone interact. energy: -0.334 local terms energy: -102.705642 where: bonds (distance) C4'-P energy: -19.785 bonds (distance) P-C4' energy: -28.867 flat angles C4'-P-C4' energy: -21.190 flat angles P-C4'-P energy: -14.594 tors. eta vs tors. theta energy: -18.269 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.914 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 614 Temperature: 1.150000 Total energy: -334.982009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.982009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.182984 (E_RNA) where: Base-Base interactions energy: -227.291 where: short stacking energy: -91.803 Base-Backbone interact. energy: -0.156 local terms energy: -107.735857 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -19.638 flat angles C4'-P-C4' energy: -21.155 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -24.185 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 614 Temperature: 1.200000 Total energy: -326.805030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.805030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.291598 (E_RNA) where: Base-Base interactions energy: -226.278 where: short stacking energy: -86.429 Base-Backbone interact. energy: -2.315 local terms energy: -98.699357 where: bonds (distance) C4'-P energy: -23.368 bonds (distance) P-C4' energy: -18.045 flat angles C4'-P-C4' energy: -23.818 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -15.323 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 614 Temperature: 1.250000 Total energy: -312.041005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.041005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.409624 (E_RNA) where: Base-Base interactions energy: -220.559 where: short stacking energy: -78.122 Base-Backbone interact. energy: -0.314 local terms energy: -91.536018 where: bonds (distance) C4'-P energy: -17.810 bonds (distance) P-C4' energy: -20.007 flat angles C4'-P-C4' energy: -20.120 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -16.732 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 614 Temperature: 1.300000 Total energy: -267.892614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.892614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.464306 (E_RNA) where: Base-Base interactions energy: -185.983 where: short stacking energy: -78.622 Base-Backbone interact. energy: -0.613 local terms energy: -92.868641 where: bonds (distance) C4'-P energy: -20.569 bonds (distance) P-C4' energy: -19.296 flat angles C4'-P-C4' energy: -21.561 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -13.048 Dist. restrs. and SS energy: 11.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 614 Temperature: 1.350000 Total energy: -286.413774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.413774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.609592 (E_RNA) where: Base-Base interactions energy: -202.067 where: short stacking energy: -75.615 Base-Backbone interact. energy: -0.240 local terms energy: -84.303245 where: bonds (distance) C4'-P energy: -15.339 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -17.424 flat angles P-C4'-P energy: -13.728 tors. eta vs tors. theta energy: -15.018 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 615 Temperature: 0.900000 Total energy: -401.738915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.738915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.981161 (E_RNA) where: Base-Base interactions energy: -270.099 where: short stacking energy: -124.683 Base-Backbone interact. energy: -1.518 local terms energy: -130.363913 where: bonds (distance) C4'-P energy: -31.191 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -16.788 tors. eta vs tors. theta energy: -26.597 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 615 Temperature: 0.950000 Total energy: -390.541989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.541989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.577004 (E_RNA) where: Base-Base interactions energy: -266.394 where: short stacking energy: -114.640 Base-Backbone interact. energy: -0.622 local terms energy: -123.561623 where: bonds (distance) C4'-P energy: -27.511 bonds (distance) P-C4' energy: -24.037 flat angles C4'-P-C4' energy: -23.785 flat angles P-C4'-P energy: -18.386 tors. eta vs tors. theta energy: -29.844 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 615 Temperature: 1.000000 Total energy: -396.833710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.833710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.905600 (E_RNA) where: Base-Base interactions energy: -265.374 where: short stacking energy: -120.486 Base-Backbone interact. energy: -1.637 local terms energy: -129.894639 where: bonds (distance) C4'-P energy: -24.481 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -26.546 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -29.782 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 615 Temperature: 1.050000 Total energy: -355.009829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.009829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.108425 (E_RNA) where: Base-Base interactions energy: -253.966 where: short stacking energy: -107.275 Base-Backbone interact. energy: -0.274 local terms energy: -100.867964 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -30.075 flat angles C4'-P-C4' energy: -17.057 flat angles P-C4'-P energy: -9.231 tors. eta vs tors. theta energy: -21.432 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 615 Temperature: 1.100000 Total energy: -350.065881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.065881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.359661 (E_RNA) where: Base-Base interactions energy: -242.070 where: short stacking energy: -95.414 Base-Backbone interact. energy: -1.637 local terms energy: -106.653068 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -22.581 flat angles P-C4'-P energy: -11.436 tors. eta vs tors. theta energy: -25.475 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 615 Temperature: 1.150000 Total energy: -337.526738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.526738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.569810 (E_RNA) where: Base-Base interactions energy: -236.853 where: short stacking energy: -85.481 Base-Backbone interact. energy: -0.065 local terms energy: -100.651736 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -22.558 flat angles C4'-P-C4' energy: -22.059 flat angles P-C4'-P energy: -13.450 tors. eta vs tors. theta energy: -16.255 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 615 Temperature: 1.200000 Total energy: -335.205985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.205985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.290907 (E_RNA) where: Base-Base interactions energy: -230.437 where: short stacking energy: -96.145 Base-Backbone interact. energy: -1.684 local terms energy: -103.169949 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -20.810 flat angles C4'-P-C4' energy: -25.645 flat angles P-C4'-P energy: -13.127 tors. eta vs tors. theta energy: -21.136 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 615 Temperature: 1.250000 Total energy: -270.032156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.032156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.650878 (E_RNA) where: Base-Base interactions energy: -172.599 where: short stacking energy: -69.277 Base-Backbone interact. energy: -2.494 local terms energy: -104.557920 where: bonds (distance) C4'-P energy: -20.080 bonds (distance) P-C4' energy: -28.215 flat angles C4'-P-C4' energy: -22.707 flat angles P-C4'-P energy: -18.098 tors. eta vs tors. theta energy: -15.458 Dist. restrs. and SS energy: 9.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 615 Temperature: 1.300000 Total energy: -303.296313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.296313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.328436 (E_RNA) where: Base-Base interactions energy: -220.721 where: short stacking energy: -85.482 Base-Backbone interact. energy: 0.232 local terms energy: -82.840222 where: bonds (distance) C4'-P energy: -8.042 bonds (distance) P-C4' energy: -23.322 flat angles C4'-P-C4' energy: -14.779 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -17.092 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 615 Temperature: 1.350000 Total energy: -281.217463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.217463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.334710 (E_RNA) where: Base-Base interactions energy: -194.914 where: short stacking energy: -75.658 Base-Backbone interact. energy: 1.347 local terms energy: -89.767371 where: bonds (distance) C4'-P energy: -13.895 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -23.477 flat angles P-C4'-P energy: -7.830 tors. eta vs tors. theta energy: -17.602 Dist. restrs. and SS energy: 2.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 616 Temperature: 0.900000 Total energy: -401.095403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.095403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.431947 (E_RNA) where: Base-Base interactions energy: -274.338 where: short stacking energy: -122.523 Base-Backbone interact. energy: -0.571 local terms energy: -126.523718 where: bonds (distance) C4'-P energy: -19.230 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: -29.704 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 616 Temperature: 0.950000 Total energy: -397.317865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.317865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.605750 (E_RNA) where: Base-Base interactions energy: -271.953 where: short stacking energy: -115.845 Base-Backbone interact. energy: -1.720 local terms energy: -123.933089 where: bonds (distance) C4'-P energy: -19.120 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -29.561 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 616 Temperature: 1.000000 Total energy: -384.013372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.013372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.154965 (E_RNA) where: Base-Base interactions energy: -263.374 where: short stacking energy: -115.660 Base-Backbone interact. energy: -0.368 local terms energy: -120.412388 where: bonds (distance) C4'-P energy: -24.539 bonds (distance) P-C4' energy: -22.298 flat angles C4'-P-C4' energy: -26.402 flat angles P-C4'-P energy: -18.444 tors. eta vs tors. theta energy: -28.729 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 616 Temperature: 1.050000 Total energy: -358.336137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.336137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.518433 (E_RNA) where: Base-Base interactions energy: -246.617 where: short stacking energy: -103.235 Base-Backbone interact. energy: -1.016 local terms energy: -111.513940 where: bonds (distance) C4'-P energy: -25.296 bonds (distance) P-C4' energy: -29.795 flat angles C4'-P-C4' energy: -20.707 flat angles P-C4'-P energy: -7.747 tors. eta vs tors. theta energy: -27.968 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.628 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 616 Temperature: 1.100000 Total energy: -360.693426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.693426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.930632 (E_RNA) where: Base-Base interactions energy: -242.266 where: short stacking energy: -99.584 Base-Backbone interact. energy: -1.934 local terms energy: -116.730646 where: bonds (distance) C4'-P energy: -25.334 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -16.092 tors. eta vs tors. theta energy: -20.834 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 616 Temperature: 1.150000 Total energy: -340.106093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.106093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.236193 (E_RNA) where: Base-Base interactions energy: -236.123 where: short stacking energy: -92.492 Base-Backbone interact. energy: -1.591 local terms energy: -102.522112 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -22.674 flat angles P-C4'-P energy: -16.148 tors. eta vs tors. theta energy: -17.322 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 616 Temperature: 1.200000 Total energy: -281.133272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.133272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.542979 (E_RNA) where: Base-Base interactions energy: -194.574 where: short stacking energy: -74.757 Base-Backbone interact. energy: -1.312 local terms energy: -92.656108 where: bonds (distance) C4'-P energy: -24.432 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -9.579 flat angles P-C4'-P energy: -9.856 tors. eta vs tors. theta energy: -20.340 Dist. restrs. and SS energy: 7.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 616 Temperature: 1.250000 Total energy: -314.794612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.794612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.923418 (E_RNA) where: Base-Base interactions energy: -208.160 where: short stacking energy: -75.005 Base-Backbone interact. energy: 0.429 local terms energy: -107.192703 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -23.248 flat angles P-C4'-P energy: -17.190 tors. eta vs tors. theta energy: -20.946 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 616 Temperature: 1.300000 Total energy: -287.504306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.504306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.779817 (E_RNA) where: Base-Base interactions energy: -202.278 where: short stacking energy: -87.793 Base-Backbone interact. energy: -1.222 local terms energy: -90.279749 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -19.326 flat angles C4'-P-C4' energy: -20.529 flat angles P-C4'-P energy: -10.981 tors. eta vs tors. theta energy: -18.997 Dist. restrs. and SS energy: 6.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 616 Temperature: 1.350000 Total energy: -304.368434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.368434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.412086 (E_RNA) where: Base-Base interactions energy: -211.694 where: short stacking energy: -78.047 Base-Backbone interact. energy: -0.268 local terms energy: -92.450122 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -18.779 flat angles P-C4'-P energy: -14.131 tors. eta vs tors. theta energy: -12.925 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 617 Temperature: 0.900000 Total energy: -390.745854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.745854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.812896 (E_RNA) where: Base-Base interactions energy: -266.149 where: short stacking energy: -119.141 Base-Backbone interact. energy: -0.529 local terms energy: -124.134388 where: bonds (distance) C4'-P energy: -25.822 bonds (distance) P-C4' energy: -22.848 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -26.504 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 617 Temperature: 0.950000 Total energy: -396.914455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.914455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.954430 (E_RNA) where: Base-Base interactions energy: -261.307 where: short stacking energy: -115.552 Base-Backbone interact. energy: -0.866 local terms energy: -134.780765 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -29.081 flat angles C4'-P-C4' energy: -25.645 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -31.044 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 617 Temperature: 1.000000 Total energy: -372.910271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.910271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.996604 (E_RNA) where: Base-Base interactions energy: -250.879 where: short stacking energy: -111.461 Base-Backbone interact. energy: -0.518 local terms energy: -121.599807 where: bonds (distance) C4'-P energy: -22.812 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -27.821 flat angles P-C4'-P energy: -15.827 tors. eta vs tors. theta energy: -29.710 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 617 Temperature: 1.050000 Total energy: -356.694108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.694108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.738126 (E_RNA) where: Base-Base interactions energy: -251.319 where: short stacking energy: -101.984 Base-Backbone interact. energy: -1.168 local terms energy: -105.843363 where: bonds (distance) C4'-P energy: -23.678 bonds (distance) P-C4' energy: -22.337 flat angles C4'-P-C4' energy: -23.430 flat angles P-C4'-P energy: -15.499 tors. eta vs tors. theta energy: -20.900 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.592 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 617 Temperature: 1.100000 Total energy: -363.906690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.906690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.161888 (E_RNA) where: Base-Base interactions energy: -249.891 where: short stacking energy: -102.724 Base-Backbone interact. energy: -0.689 local terms energy: -113.581757 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -17.938 flat angles C4'-P-C4' energy: -27.982 flat angles P-C4'-P energy: -15.259 tors. eta vs tors. theta energy: -24.618 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 617 Temperature: 1.150000 Total energy: -340.564917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.564917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.675909 (E_RNA) where: Base-Base interactions energy: -243.303 where: short stacking energy: -103.352 Base-Backbone interact. energy: -1.160 local terms energy: -96.213634 where: bonds (distance) C4'-P energy: -20.312 bonds (distance) P-C4' energy: -22.275 flat angles C4'-P-C4' energy: -19.963 flat angles P-C4'-P energy: -15.821 tors. eta vs tors. theta energy: -17.843 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 617 Temperature: 1.200000 Total energy: -277.528046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.528046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.687672 (E_RNA) where: Base-Base interactions energy: -192.951 where: short stacking energy: -79.832 Base-Backbone interact. energy: -1.119 local terms energy: -91.617891 where: bonds (distance) C4'-P energy: -17.793 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -23.697 flat angles P-C4'-P energy: -10.597 tors. eta vs tors. theta energy: -11.424 Dist. restrs. and SS energy: 8.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 617 Temperature: 1.250000 Total energy: -307.264336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.264336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.776071 (E_RNA) where: Base-Base interactions energy: -210.319 where: short stacking energy: -81.882 Base-Backbone interact. energy: 2.767 local terms energy: -100.223352 where: bonds (distance) C4'-P energy: -20.159 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -26.943 flat angles P-C4'-P energy: -16.794 tors. eta vs tors. theta energy: -14.283 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 617 Temperature: 1.300000 Total energy: -293.067754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.067754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.546655 (E_RNA) where: Base-Base interactions energy: -194.542 where: short stacking energy: -76.794 Base-Backbone interact. energy: -0.613 local terms energy: -98.391061 where: bonds (distance) C4'-P energy: -21.791 bonds (distance) P-C4' energy: -18.870 flat angles C4'-P-C4' energy: -23.236 flat angles P-C4'-P energy: -16.963 tors. eta vs tors. theta energy: -17.531 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 617 Temperature: 1.350000 Total energy: -311.050445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.050445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.128679 (E_RNA) where: Base-Base interactions energy: -213.223 where: short stacking energy: -87.718 Base-Backbone interact. energy: -0.683 local terms energy: -97.222534 where: bonds (distance) C4'-P energy: -22.870 bonds (distance) P-C4' energy: -21.363 flat angles C4'-P-C4' energy: -18.215 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -16.063 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 618 Temperature: 0.900000 Total energy: -405.994628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.994628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.049225 (E_RNA) where: Base-Base interactions energy: -274.446 where: short stacking energy: -113.598 Base-Backbone interact. energy: -1.725 local terms energy: -129.877618 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -22.847 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -31.518 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 618 Temperature: 0.950000 Total energy: -407.836958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.836958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.923836 (E_RNA) where: Base-Base interactions energy: -278.981 where: short stacking energy: -114.261 Base-Backbone interact. energy: -0.004 local terms energy: -128.939249 where: bonds (distance) C4'-P energy: -26.398 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -28.263 flat angles P-C4'-P energy: -16.780 tors. eta vs tors. theta energy: -27.842 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 618 Temperature: 1.000000 Total energy: -366.723793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.723793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.005027 (E_RNA) where: Base-Base interactions energy: -250.875 where: short stacking energy: -108.240 Base-Backbone interact. energy: -0.077 local terms energy: -116.267969 where: bonds (distance) C4'-P energy: -19.172 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -27.929 flat angles P-C4'-P energy: -15.883 tors. eta vs tors. theta energy: -25.491 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 618 Temperature: 1.050000 Total energy: -348.702061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.702061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.929095 (E_RNA) where: Base-Base interactions energy: -240.138 where: short stacking energy: -96.225 Base-Backbone interact. energy: 3.122 local terms energy: -113.432160 where: bonds (distance) C4'-P energy: -25.641 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -23.140 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -17.606 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.520 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 618 Temperature: 1.100000 Total energy: -345.632442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.632442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.044178 (E_RNA) where: Base-Base interactions energy: -237.762 where: short stacking energy: -93.852 Base-Backbone interact. energy: -1.340 local terms energy: -106.941535 where: bonds (distance) C4'-P energy: -18.317 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -23.670 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -22.014 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 618 Temperature: 1.150000 Total energy: -350.594351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.594351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.776478 (E_RNA) where: Base-Base interactions energy: -254.268 where: short stacking energy: -99.286 Base-Backbone interact. energy: -2.026 local terms energy: -94.482355 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -22.512 flat angles C4'-P-C4' energy: -15.814 flat angles P-C4'-P energy: -8.122 tors. eta vs tors. theta energy: -24.546 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 618 Temperature: 1.200000 Total energy: -324.680988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.680988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.819740 (E_RNA) where: Base-Base interactions energy: -223.620 where: short stacking energy: -88.506 Base-Backbone interact. energy: -0.338 local terms energy: -100.861953 where: bonds (distance) C4'-P energy: -21.247 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -28.317 flat angles P-C4'-P energy: -10.737 tors. eta vs tors. theta energy: -19.112 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 618 Temperature: 1.250000 Total energy: -266.916936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.916936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.999586 (E_RNA) where: Base-Base interactions energy: -183.073 where: short stacking energy: -76.483 Base-Backbone interact. energy: 0.868 local terms energy: -92.795256 where: bonds (distance) C4'-P energy: -22.535 bonds (distance) P-C4' energy: -25.675 flat angles C4'-P-C4' energy: -19.211 flat angles P-C4'-P energy: -12.918 tors. eta vs tors. theta energy: -12.455 Dist. restrs. and SS energy: 8.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 618 Temperature: 1.300000 Total energy: -297.316175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.316175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.874903 (E_RNA) where: Base-Base interactions energy: -206.351 where: short stacking energy: -82.087 Base-Backbone interact. energy: 0.366 local terms energy: -91.889722 where: bonds (distance) C4'-P energy: -11.385 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -23.684 flat angles P-C4'-P energy: -17.231 tors. eta vs tors. theta energy: -15.656 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 618 Temperature: 1.350000 Total energy: -304.341236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.341236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.426770 (E_RNA) where: Base-Base interactions energy: -204.222 where: short stacking energy: -76.096 Base-Backbone interact. energy: -0.344 local terms energy: -99.860995 where: bonds (distance) C4'-P energy: -22.162 bonds (distance) P-C4' energy: -22.838 flat angles C4'-P-C4' energy: -21.223 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -12.528 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 619 Temperature: 0.900000 Total energy: -410.931785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.931785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.121567 (E_RNA) where: Base-Base interactions energy: -285.099 where: short stacking energy: -125.445 Base-Backbone interact. energy: -1.795 local terms energy: -124.226807 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -23.719 flat angles P-C4'-P energy: -17.035 tors. eta vs tors. theta energy: -33.253 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 619 Temperature: 0.950000 Total energy: -381.334041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.334041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.411585 (E_RNA) where: Base-Base interactions energy: -261.603 where: short stacking energy: -110.987 Base-Backbone interact. energy: -0.992 local terms energy: -119.178852 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -27.348 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -24.851 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 619 Temperature: 1.000000 Total energy: -386.425684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.425684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.435951 (E_RNA) where: Base-Base interactions energy: -266.042 where: short stacking energy: -112.203 Base-Backbone interact. energy: 0.493 local terms energy: -120.887029 where: bonds (distance) C4'-P energy: -23.963 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -26.535 flat angles P-C4'-P energy: -15.712 tors. eta vs tors. theta energy: -25.899 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 619 Temperature: 1.050000 Total energy: -359.560368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.560368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.707632 (E_RNA) where: Base-Base interactions energy: -248.918 where: short stacking energy: -99.945 Base-Backbone interact. energy: -0.627 local terms energy: -110.162700 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -24.675 flat angles P-C4'-P energy: -11.618 tors. eta vs tors. theta energy: -22.257 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 619 Temperature: 1.100000 Total energy: -344.092311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.092311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.143990 (E_RNA) where: Base-Base interactions energy: -241.109 where: short stacking energy: -95.653 Base-Backbone interact. energy: -1.399 local terms energy: -102.079111 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -17.541 flat angles C4'-P-C4' energy: -25.533 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -19.441 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 619 Temperature: 1.150000 Total energy: -338.110877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.110877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.444831 (E_RNA) where: Base-Base interactions energy: -226.409 where: short stacking energy: -94.238 Base-Backbone interact. energy: -0.580 local terms energy: -111.455822 where: bonds (distance) C4'-P energy: -21.835 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -24.286 flat angles P-C4'-P energy: -16.048 tors. eta vs tors. theta energy: -23.357 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 619 Temperature: 1.200000 Total energy: -346.320124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.320124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.581706 (E_RNA) where: Base-Base interactions energy: -242.345 where: short stacking energy: -95.775 Base-Backbone interact. energy: -1.138 local terms energy: -103.099006 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -14.732 flat angles P-C4'-P energy: -11.503 tors. eta vs tors. theta energy: -23.864 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 619 Temperature: 1.250000 Total energy: -281.539531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.539531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.927923 (E_RNA) where: Base-Base interactions energy: -195.679 where: short stacking energy: -79.824 Base-Backbone interact. energy: -0.689 local terms energy: -86.560400 where: bonds (distance) C4'-P energy: -16.118 bonds (distance) P-C4' energy: -20.284 flat angles C4'-P-C4' energy: -19.814 flat angles P-C4'-P energy: -15.140 tors. eta vs tors. theta energy: -15.204 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 619 Temperature: 1.300000 Total energy: -287.067709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.067709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.716880 (E_RNA) where: Base-Base interactions energy: -198.320 where: short stacking energy: -67.698 Base-Backbone interact. energy: -1.238 local terms energy: -93.158908 where: bonds (distance) C4'-P energy: -18.782 bonds (distance) P-C4' energy: -25.938 flat angles C4'-P-C4' energy: -24.137 flat angles P-C4'-P energy: -14.101 tors. eta vs tors. theta energy: -10.201 Dist. restrs. and SS energy: 5.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 619 Temperature: 1.350000 Total energy: -315.946815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.946815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.058277 (E_RNA) where: Base-Base interactions energy: -214.066 where: short stacking energy: -93.919 Base-Backbone interact. energy: -0.336 local terms energy: -101.656021 where: bonds (distance) C4'-P energy: -14.784 bonds (distance) P-C4' energy: -23.616 flat angles C4'-P-C4' energy: -25.514 flat angles P-C4'-P energy: -16.926 tors. eta vs tors. theta energy: -20.815 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 620 Temperature: 0.900000 Total energy: -404.814612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.814612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.983146 (E_RNA) where: Base-Base interactions energy: -275.716 where: short stacking energy: -113.410 Base-Backbone interact. energy: -2.411 local terms energy: -126.856418 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -27.718 flat angles C4'-P-C4' energy: -22.797 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -30.366 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 620 Temperature: 0.950000 Total energy: -376.098211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.098211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.326605 (E_RNA) where: Base-Base interactions energy: -247.063 where: short stacking energy: -106.661 Base-Backbone interact. energy: -0.338 local terms energy: -128.925512 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -27.023 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -30.576 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 620 Temperature: 1.000000 Total energy: -394.295459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.295459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.491129 (E_RNA) where: Base-Base interactions energy: -267.408 where: short stacking energy: -110.631 Base-Backbone interact. energy: -0.764 local terms energy: -126.319009 where: bonds (distance) C4'-P energy: -20.507 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -29.542 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 620 Temperature: 1.050000 Total energy: -367.115384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.115384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.391864 (E_RNA) where: Base-Base interactions energy: -253.430 where: short stacking energy: -106.330 Base-Backbone interact. energy: -1.087 local terms energy: -112.875276 where: bonds (distance) C4'-P energy: -23.430 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -25.490 flat angles P-C4'-P energy: -15.984 tors. eta vs tors. theta energy: -22.960 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 620 Temperature: 1.100000 Total energy: -351.561755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.561755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.763801 (E_RNA) where: Base-Base interactions energy: -247.192 where: short stacking energy: -100.434 Base-Backbone interact. energy: -0.899 local terms energy: -105.483363 where: bonds (distance) C4'-P energy: -14.706 bonds (distance) P-C4' energy: -28.974 flat angles C4'-P-C4' energy: -27.805 flat angles P-C4'-P energy: -16.689 tors. eta vs tors. theta energy: -17.310 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.810 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 620 Temperature: 1.150000 Total energy: -332.244968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.244968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.309722 (E_RNA) where: Base-Base interactions energy: -226.390 where: short stacking energy: -91.067 Base-Backbone interact. energy: -1.211 local terms energy: -104.708107 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -17.233 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -12.447 tors. eta vs tors. theta energy: -20.772 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 620 Temperature: 1.200000 Total energy: -364.735574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.735574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.116252 (E_RNA) where: Base-Base interactions energy: -253.700 where: short stacking energy: -103.251 Base-Backbone interact. energy: -1.990 local terms energy: -109.425935 where: bonds (distance) C4'-P energy: -21.141 bonds (distance) P-C4' energy: -22.218 flat angles C4'-P-C4' energy: -21.644 flat angles P-C4'-P energy: -14.250 tors. eta vs tors. theta energy: -30.172 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 620 Temperature: 1.250000 Total energy: -282.451151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.451151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.756335 (E_RNA) where: Base-Base interactions energy: -188.071 where: short stacking energy: -74.667 Base-Backbone interact. energy: -0.314 local terms energy: -95.370775 where: bonds (distance) C4'-P energy: -21.865 bonds (distance) P-C4' energy: -20.292 flat angles C4'-P-C4' energy: -21.510 flat angles P-C4'-P energy: -17.271 tors. eta vs tors. theta energy: -14.433 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 620 Temperature: 1.300000 Total energy: -307.237685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.237685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.407262 (E_RNA) where: Base-Base interactions energy: -213.343 where: short stacking energy: -86.715 Base-Backbone interact. energy: -1.306 local terms energy: -92.758997 where: bonds (distance) C4'-P energy: -17.720 bonds (distance) P-C4' energy: -21.179 flat angles C4'-P-C4' energy: -22.701 flat angles P-C4'-P energy: -15.807 tors. eta vs tors. theta energy: -15.352 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 620 Temperature: 1.350000 Total energy: -270.122252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.122252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.340576 (E_RNA) where: Base-Base interactions energy: -192.229 where: short stacking energy: -70.206 Base-Backbone interact. energy: -0.869 local terms energy: -86.242647 where: bonds (distance) C4'-P energy: -25.438 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -15.043 flat angles P-C4'-P energy: -15.795 tors. eta vs tors. theta energy: -6.342 Dist. restrs. and SS energy: 9.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 621 Temperature: 0.900000 Total energy: -403.936434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.936434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.124884 (E_RNA) where: Base-Base interactions energy: -265.425 where: short stacking energy: -118.857 Base-Backbone interact. energy: -1.730 local terms energy: -136.969672 where: bonds (distance) C4'-P energy: -28.025 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -31.081 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 621 Temperature: 0.950000 Total energy: -384.832241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.832241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.880299 (E_RNA) where: Base-Base interactions energy: -271.273 where: short stacking energy: -120.752 Base-Backbone interact. energy: -0.569 local terms energy: -113.039032 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -17.499 flat angles C4'-P-C4' energy: -26.240 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -26.678 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 621 Temperature: 1.000000 Total energy: -385.277518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.277518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.474384 (E_RNA) where: Base-Base interactions energy: -272.804 where: short stacking energy: -126.669 Base-Backbone interact. energy: -0.574 local terms energy: -112.096436 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -16.876 flat angles C4'-P-C4' energy: -23.525 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -31.061 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 621 Temperature: 1.050000 Total energy: -368.680718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.680718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.989247 (E_RNA) where: Base-Base interactions energy: -256.936 where: short stacking energy: -102.641 Base-Backbone interact. energy: -0.447 local terms energy: -111.606023 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -27.960 flat angles C4'-P-C4' energy: -22.188 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -19.447 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 621 Temperature: 1.100000 Total energy: -341.809118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.809118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.916920 (E_RNA) where: Base-Base interactions energy: -236.608 where: short stacking energy: -96.815 Base-Backbone interact. energy: 1.796 local terms energy: -107.717224 where: bonds (distance) C4'-P energy: -26.970 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -21.415 flat angles P-C4'-P energy: -14.989 tors. eta vs tors. theta energy: -21.063 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.612 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 621 Temperature: 1.150000 Total energy: -369.148618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.148618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.291789 (E_RNA) where: Base-Base interactions energy: -262.039 where: short stacking energy: -105.668 Base-Backbone interact. energy: -1.979 local terms energy: -105.273695 where: bonds (distance) C4'-P energy: -24.183 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -22.653 flat angles P-C4'-P energy: -8.823 tors. eta vs tors. theta energy: -23.828 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 621 Temperature: 1.200000 Total energy: -341.846501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.846501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.181539 (E_RNA) where: Base-Base interactions energy: -232.180 where: short stacking energy: -102.080 Base-Backbone interact. energy: -1.102 local terms energy: -108.898606 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -25.649 flat angles P-C4'-P energy: -17.206 tors. eta vs tors. theta energy: -22.914 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 621 Temperature: 1.250000 Total energy: -315.009629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.009629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.087194 (E_RNA) where: Base-Base interactions energy: -228.351 where: short stacking energy: -93.550 Base-Backbone interact. energy: -0.272 local terms energy: -86.463844 where: bonds (distance) C4'-P energy: -17.608 bonds (distance) P-C4' energy: -16.459 flat angles C4'-P-C4' energy: -26.477 flat angles P-C4'-P energy: -11.119 tors. eta vs tors. theta energy: -14.802 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 621 Temperature: 1.300000 Total energy: -291.375488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.375488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.804219 (E_RNA) where: Base-Base interactions energy: -203.661 where: short stacking energy: -74.245 Base-Backbone interact. energy: -0.930 local terms energy: -87.212978 where: bonds (distance) C4'-P energy: -17.898 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -20.319 flat angles P-C4'-P energy: -11.862 tors. eta vs tors. theta energy: -10.076 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 621 Temperature: 1.350000 Total energy: -260.282747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.282747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.650584 (E_RNA) where: Base-Base interactions energy: -188.645 where: short stacking energy: -74.750 Base-Backbone interact. energy: -0.903 local terms energy: -77.102963 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -19.709 flat angles C4'-P-C4' energy: -16.489 flat angles P-C4'-P energy: -2.099 tors. eta vs tors. theta energy: -11.996 Dist. restrs. and SS energy: 6.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 622 Temperature: 0.900000 Total energy: -416.793547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.793547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.845022 (E_RNA) where: Base-Base interactions energy: -277.656 where: short stacking energy: -124.584 Base-Backbone interact. energy: -1.184 local terms energy: -138.004263 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -34.073 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 622 Temperature: 0.950000 Total energy: -378.769713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.769713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.976140 (E_RNA) where: Base-Base interactions energy: -254.210 where: short stacking energy: -107.100 Base-Backbone interact. energy: -0.769 local terms energy: -123.996781 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -26.865 flat angles C4'-P-C4' energy: -28.954 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -24.581 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 622 Temperature: 1.000000 Total energy: -365.370970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.370970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.409943 (E_RNA) where: Base-Base interactions energy: -254.653 where: short stacking energy: -98.183 Base-Backbone interact. energy: -2.133 local terms energy: -108.623832 where: bonds (distance) C4'-P energy: -23.632 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -19.954 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: -19.976 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 622 Temperature: 1.050000 Total energy: -378.645608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.645608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.665362 (E_RNA) where: Base-Base interactions energy: -263.772 where: short stacking energy: -118.455 Base-Backbone interact. energy: -0.396 local terms energy: -114.497972 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -17.732 flat angles C4'-P-C4' energy: -24.538 flat angles P-C4'-P energy: -20.251 tors. eta vs tors. theta energy: -29.644 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 622 Temperature: 1.100000 Total energy: -363.725919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.725919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.001531 (E_RNA) where: Base-Base interactions energy: -255.978 where: short stacking energy: -104.391 Base-Backbone interact. energy: -0.985 local terms energy: -107.038067 where: bonds (distance) C4'-P energy: -19.882 bonds (distance) P-C4' energy: -28.031 flat angles C4'-P-C4' energy: -19.512 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -23.699 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 622 Temperature: 1.150000 Total energy: -347.444770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.444770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.498071 (E_RNA) where: Base-Base interactions energy: -236.800 where: short stacking energy: -89.236 Base-Backbone interact. energy: -0.621 local terms energy: -110.076971 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -25.778 flat angles P-C4'-P energy: -15.275 tors. eta vs tors. theta energy: -21.823 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 622 Temperature: 1.200000 Total energy: -312.319748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.319748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.464794 (E_RNA) where: Base-Base interactions energy: -220.319 where: short stacking energy: -86.138 Base-Backbone interact. energy: -0.434 local terms energy: -91.710971 where: bonds (distance) C4'-P energy: -18.051 bonds (distance) P-C4' energy: -21.698 flat angles C4'-P-C4' energy: -26.787 flat angles P-C4'-P energy: -14.112 tors. eta vs tors. theta energy: -11.064 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 622 Temperature: 1.250000 Total energy: -320.005899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.005899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.090117 (E_RNA) where: Base-Base interactions energy: -226.456 where: short stacking energy: -91.147 Base-Backbone interact. energy: -0.738 local terms energy: -93.182919 where: bonds (distance) C4'-P energy: -24.602 bonds (distance) P-C4' energy: -18.402 flat angles C4'-P-C4' energy: -18.127 flat angles P-C4'-P energy: -11.678 tors. eta vs tors. theta energy: -20.375 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 622 Temperature: 1.300000 Total energy: -278.673176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.673176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.209706 (E_RNA) where: Base-Base interactions energy: -193.501 where: short stacking energy: -77.925 Base-Backbone interact. energy: -1.277 local terms energy: -86.431249 where: bonds (distance) C4'-P energy: -17.028 bonds (distance) P-C4' energy: -19.298 flat angles C4'-P-C4' energy: -19.648 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -10.975 Dist. restrs. and SS energy: 2.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 622 Temperature: 1.350000 Total energy: -270.104912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.104912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.259506 (E_RNA) where: Base-Base interactions energy: -184.121 where: short stacking energy: -69.576 Base-Backbone interact. energy: -0.952 local terms energy: -91.186025 where: bonds (distance) C4'-P energy: -15.837 bonds (distance) P-C4' energy: -22.892 flat angles C4'-P-C4' energy: -24.900 flat angles P-C4'-P energy: -12.584 tors. eta vs tors. theta energy: -14.973 Dist. restrs. and SS energy: 6.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 623 Temperature: 0.900000 Total energy: -427.221378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.221378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.241896 (E_RNA) where: Base-Base interactions energy: -294.181 where: short stacking energy: -129.971 Base-Backbone interact. energy: -2.417 local terms energy: -130.643034 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -29.802 flat angles C4'-P-C4' energy: -25.903 flat angles P-C4'-P energy: -13.339 tors. eta vs tors. theta energy: -33.555 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 623 Temperature: 0.950000 Total energy: -385.028753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.028753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.198001 (E_RNA) where: Base-Base interactions energy: -269.806 where: short stacking energy: -107.954 Base-Backbone interact. energy: -0.470 local terms energy: -114.921866 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -21.414 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: -21.723 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 623 Temperature: 1.000000 Total energy: -383.438354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.438354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.679762 (E_RNA) where: Base-Base interactions energy: -265.244 where: short stacking energy: -117.827 Base-Backbone interact. energy: -0.650 local terms energy: -117.785953 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -21.603 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -23.914 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 623 Temperature: 1.050000 Total energy: -388.363213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.363213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.465806 (E_RNA) where: Base-Base interactions energy: -257.906 where: short stacking energy: -119.399 Base-Backbone interact. energy: -1.148 local terms energy: -129.411683 where: bonds (distance) C4'-P energy: -26.146 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -22.998 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -30.073 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 623 Temperature: 1.100000 Total energy: -352.559828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.559828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.665625 (E_RNA) where: Base-Base interactions energy: -252.390 where: short stacking energy: -98.916 Base-Backbone interact. energy: -1.300 local terms energy: -98.975796 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -18.144 flat angles C4'-P-C4' energy: -19.838 flat angles P-C4'-P energy: -10.220 tors. eta vs tors. theta energy: -27.810 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 623 Temperature: 1.150000 Total energy: -318.341743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.341743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.825588 (E_RNA) where: Base-Base interactions energy: -215.116 where: short stacking energy: -87.589 Base-Backbone interact. energy: -0.173 local terms energy: -103.536997 where: bonds (distance) C4'-P energy: -21.992 bonds (distance) P-C4' energy: -30.866 flat angles C4'-P-C4' energy: -24.635 flat angles P-C4'-P energy: -11.061 tors. eta vs tors. theta energy: -14.984 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 623 Temperature: 1.200000 Total energy: -345.586275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.586275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.729513 (E_RNA) where: Base-Base interactions energy: -240.715 where: short stacking energy: -96.213 Base-Backbone interact. energy: -0.265 local terms energy: -104.749826 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -20.031 flat angles C4'-P-C4' energy: -24.695 flat angles P-C4'-P energy: -13.762 tors. eta vs tors. theta energy: -25.537 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 623 Temperature: 1.250000 Total energy: -307.667040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.667040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.932527 (E_RNA) where: Base-Base interactions energy: -209.064 where: short stacking energy: -90.216 Base-Backbone interact. energy: -1.070 local terms energy: -98.716633 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -20.143 flat angles C4'-P-C4' energy: -19.964 flat angles P-C4'-P energy: -17.821 tors. eta vs tors. theta energy: -17.691 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.918 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 623 Temperature: 1.300000 Total energy: -307.367920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.367920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.062212 (E_RNA) where: Base-Base interactions energy: -214.305 where: short stacking energy: -84.653 Base-Backbone interact. energy: -0.391 local terms energy: -93.366512 where: bonds (distance) C4'-P energy: -21.112 bonds (distance) P-C4' energy: -20.769 flat angles C4'-P-C4' energy: -17.709 flat angles P-C4'-P energy: -14.577 tors. eta vs tors. theta energy: -19.200 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 623 Temperature: 1.350000 Total energy: -279.625900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.625900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.489896 (E_RNA) where: Base-Base interactions energy: -197.396 where: short stacking energy: -81.034 Base-Backbone interact. energy: -0.542 local terms energy: -88.551759 where: bonds (distance) C4'-P energy: -15.411 bonds (distance) P-C4' energy: -22.572 flat angles C4'-P-C4' energy: -22.376 flat angles P-C4'-P energy: -12.410 tors. eta vs tors. theta energy: -15.783 Dist. restrs. and SS energy: 6.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 624 Temperature: 0.900000 Total energy: -410.780028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.780028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.906051 (E_RNA) where: Base-Base interactions energy: -280.384 where: short stacking energy: -120.593 Base-Backbone interact. energy: 1.467 local terms energy: -131.989245 where: bonds (distance) C4'-P energy: -23.678 bonds (distance) P-C4' energy: -31.648 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -26.495 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 624 Temperature: 0.950000 Total energy: -406.503226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.503226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.567645 (E_RNA) where: Base-Base interactions energy: -274.106 where: short stacking energy: -124.541 Base-Backbone interact. energy: -2.361 local terms energy: -130.101203 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -27.256 flat angles P-C4'-P energy: -15.405 tors. eta vs tors. theta energy: -35.384 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 624 Temperature: 1.000000 Total energy: -387.725546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.725546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.882382 (E_RNA) where: Base-Base interactions energy: -268.247 where: short stacking energy: -125.193 Base-Backbone interact. energy: -0.863 local terms energy: -118.771921 where: bonds (distance) C4'-P energy: -25.811 bonds (distance) P-C4' energy: -18.144 flat angles C4'-P-C4' energy: -24.006 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -33.047 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 624 Temperature: 1.050000 Total energy: -364.805198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.805198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.035361 (E_RNA) where: Base-Base interactions energy: -253.897 where: short stacking energy: -108.512 Base-Backbone interact. energy: -0.015 local terms energy: -111.123147 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -20.873 flat angles C4'-P-C4' energy: -28.242 flat angles P-C4'-P energy: -15.371 tors. eta vs tors. theta energy: -24.447 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 624 Temperature: 1.100000 Total energy: -365.535582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.535582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.654390 (E_RNA) where: Base-Base interactions energy: -243.716 where: short stacking energy: -100.918 Base-Backbone interact. energy: -2.009 local terms energy: -119.929455 where: bonds (distance) C4'-P energy: -25.263 bonds (distance) P-C4' energy: -26.897 flat angles C4'-P-C4' energy: -23.457 flat angles P-C4'-P energy: -16.509 tors. eta vs tors. theta energy: -27.803 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 624 Temperature: 1.150000 Total energy: -327.868700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.868700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.124855 (E_RNA) where: Base-Base interactions energy: -221.286 where: short stacking energy: -89.375 Base-Backbone interact. energy: -0.354 local terms energy: -106.484750 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -22.698 flat angles P-C4'-P energy: -14.502 tors. eta vs tors. theta energy: -16.876 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 624 Temperature: 1.200000 Total energy: -318.555165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.555165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.757153 (E_RNA) where: Base-Base interactions energy: -229.855 where: short stacking energy: -87.885 Base-Backbone interact. energy: -0.305 local terms energy: -88.596761 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -24.956 flat angles P-C4'-P energy: -11.152 tors. eta vs tors. theta energy: -17.160 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 624 Temperature: 1.250000 Total energy: -319.563912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.563912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.016580 (E_RNA) where: Base-Base interactions energy: -218.334 where: short stacking energy: -97.465 Base-Backbone interact. energy: -0.267 local terms energy: -101.416050 where: bonds (distance) C4'-P energy: -25.011 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -20.026 flat angles P-C4'-P energy: -14.304 tors. eta vs tors. theta energy: -16.480 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 624 Temperature: 1.300000 Total energy: -278.523092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.523092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.142049 (E_RNA) where: Base-Base interactions energy: -201.716 where: short stacking energy: -78.280 Base-Backbone interact. energy: -1.432 local terms energy: -83.994583 where: bonds (distance) C4'-P energy: -14.594 bonds (distance) P-C4' energy: -20.728 flat angles C4'-P-C4' energy: -19.955 flat angles P-C4'-P energy: -14.551 tors. eta vs tors. theta energy: -14.167 Dist. restrs. and SS energy: 8.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 624 Temperature: 1.350000 Total energy: -285.174758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.174758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.226372 (E_RNA) where: Base-Base interactions energy: -194.144 where: short stacking energy: -73.371 Base-Backbone interact. energy: -0.006 local terms energy: -93.075545 where: bonds (distance) C4'-P energy: -16.503 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -24.952 flat angles P-C4'-P energy: -12.947 tors. eta vs tors. theta energy: -13.244 Dist. restrs. and SS energy: 2.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 625 Temperature: 0.900000 Total energy: -398.802716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.802716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.126058 (E_RNA) where: Base-Base interactions energy: -281.503 where: short stacking energy: -109.972 Base-Backbone interact. energy: -3.024 local terms energy: -114.599573 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -24.827 flat angles C4'-P-C4' energy: -20.493 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -26.353 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 625 Temperature: 0.950000 Total energy: -408.257871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.257871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.377271 (E_RNA) where: Base-Base interactions energy: -285.357 where: short stacking energy: -129.699 Base-Backbone interact. energy: -1.773 local terms energy: -121.247218 where: bonds (distance) C4'-P energy: -17.814 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -29.164 flat angles P-C4'-P energy: -14.330 tors. eta vs tors. theta energy: -35.389 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 625 Temperature: 1.000000 Total energy: -382.367163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.367163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.555407 (E_RNA) where: Base-Base interactions energy: -257.410 where: short stacking energy: -117.679 Base-Backbone interact. energy: -0.039 local terms energy: -125.106062 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -19.330 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -32.934 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 625 Temperature: 1.050000 Total energy: -358.515135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.515135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.697984 (E_RNA) where: Base-Base interactions energy: -249.320 where: short stacking energy: -101.171 Base-Backbone interact. energy: -1.934 local terms energy: -107.444285 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -27.056 flat angles C4'-P-C4' energy: -18.233 flat angles P-C4'-P energy: -12.747 tors. eta vs tors. theta energy: -24.572 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 625 Temperature: 1.100000 Total energy: -363.386419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.386419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.407088 (E_RNA) where: Base-Base interactions energy: -254.645 where: short stacking energy: -104.998 Base-Backbone interact. energy: -0.727 local terms energy: -108.034687 where: bonds (distance) C4'-P energy: -20.399 bonds (distance) P-C4' energy: -22.312 flat angles C4'-P-C4' energy: -27.142 flat angles P-C4'-P energy: -15.913 tors. eta vs tors. theta energy: -22.268 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 625 Temperature: 1.150000 Total energy: -322.992326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.992326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.039117 (E_RNA) where: Base-Base interactions energy: -229.230 where: short stacking energy: -88.660 Base-Backbone interact. energy: -0.366 local terms energy: -93.443605 where: bonds (distance) C4'-P energy: -19.029 bonds (distance) P-C4' energy: -18.757 flat angles C4'-P-C4' energy: -22.539 flat angles P-C4'-P energy: -16.323 tors. eta vs tors. theta energy: -16.796 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 625 Temperature: 1.200000 Total energy: -308.754477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.754477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.962280 (E_RNA) where: Base-Base interactions energy: -215.436 where: short stacking energy: -83.597 Base-Backbone interact. energy: 0.515 local terms energy: -94.040502 where: bonds (distance) C4'-P energy: -14.321 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -7.403 tors. eta vs tors. theta energy: -19.647 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 625 Temperature: 1.250000 Total energy: -271.482162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.482162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.843348 (E_RNA) where: Base-Base interactions energy: -182.995 where: short stacking energy: -76.145 Base-Backbone interact. energy: -1.184 local terms energy: -94.664653 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -25.038 flat angles P-C4'-P energy: -13.910 tors. eta vs tors. theta energy: -7.029 Dist. restrs. and SS energy: 7.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 625 Temperature: 1.300000 Total energy: -318.422833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.422833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.547020 (E_RNA) where: Base-Base interactions energy: -222.770 where: short stacking energy: -85.883 Base-Backbone interact. energy: -0.806 local terms energy: -94.970882 where: bonds (distance) C4'-P energy: -16.669 bonds (distance) P-C4' energy: -22.789 flat angles C4'-P-C4' energy: -20.345 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -15.805 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 625 Temperature: 1.350000 Total energy: -281.621109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.621109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.037209 (E_RNA) where: Base-Base interactions energy: -197.123 where: short stacking energy: -74.786 Base-Backbone interact. energy: -0.453 local terms energy: -84.460471 where: bonds (distance) C4'-P energy: -18.978 bonds (distance) P-C4' energy: -22.952 flat angles C4'-P-C4' energy: -20.013 flat angles P-C4'-P energy: -9.370 tors. eta vs tors. theta energy: -13.148 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 626 Temperature: 0.900000 Total energy: -406.762246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.762246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.762246 (E_RNA) where: Base-Base interactions energy: -280.237 where: short stacking energy: -121.908 Base-Backbone interact. energy: -2.274 local terms energy: -124.251324 where: bonds (distance) C4'-P energy: -18.549 bonds (distance) P-C4' energy: -29.921 flat angles C4'-P-C4' energy: -21.308 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -32.946 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 626 Temperature: 0.950000 Total energy: -393.350943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.350943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.412957 (E_RNA) where: Base-Base interactions energy: -270.181 where: short stacking energy: -107.813 Base-Backbone interact. energy: -2.840 local terms energy: -120.392075 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -22.479 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -26.789 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 626 Temperature: 1.000000 Total energy: -379.007935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.007935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.301677 (E_RNA) where: Base-Base interactions energy: -264.094 where: short stacking energy: -123.546 Base-Backbone interact. energy: -0.690 local terms energy: -114.517885 where: bonds (distance) C4'-P energy: -20.332 bonds (distance) P-C4' energy: -18.762 flat angles C4'-P-C4' energy: -26.899 flat angles P-C4'-P energy: -17.843 tors. eta vs tors. theta energy: -30.683 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 626 Temperature: 1.050000 Total energy: -379.022635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.022635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.207780 (E_RNA) where: Base-Base interactions energy: -257.660 where: short stacking energy: -102.869 Base-Backbone interact. energy: -1.444 local terms energy: -120.104221 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -26.540 flat angles P-C4'-P energy: -17.795 tors. eta vs tors. theta energy: -27.763 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 626 Temperature: 1.100000 Total energy: -353.821956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.821956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.953467 (E_RNA) where: Base-Base interactions energy: -239.738 where: short stacking energy: -91.490 Base-Backbone interact. energy: 0.517 local terms energy: -114.733290 where: bonds (distance) C4'-P energy: -23.910 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -25.062 flat angles P-C4'-P energy: -18.144 tors. eta vs tors. theta energy: -24.214 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 626 Temperature: 1.150000 Total energy: -326.459126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.459126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.515053 (E_RNA) where: Base-Base interactions energy: -215.901 where: short stacking energy: -84.417 Base-Backbone interact. energy: -1.463 local terms energy: -109.151777 where: bonds (distance) C4'-P energy: -26.017 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -25.044 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -15.364 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 626 Temperature: 1.200000 Total energy: -288.021002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.021002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.031226 (E_RNA) where: Base-Base interactions energy: -194.746 where: short stacking energy: -80.759 Base-Backbone interact. energy: -1.366 local terms energy: -98.919248 where: bonds (distance) C4'-P energy: -19.169 bonds (distance) P-C4' energy: -20.152 flat angles C4'-P-C4' energy: -26.996 flat angles P-C4'-P energy: -13.583 tors. eta vs tors. theta energy: -19.018 Dist. restrs. and SS energy: 7.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 626 Temperature: 1.250000 Total energy: -314.029543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.029543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.224580 (E_RNA) where: Base-Base interactions energy: -223.289 where: short stacking energy: -94.157 Base-Backbone interact. energy: 1.402 local terms energy: -92.337232 where: bonds (distance) C4'-P energy: -21.574 bonds (distance) P-C4' energy: -20.594 flat angles C4'-P-C4' energy: -23.684 flat angles P-C4'-P energy: -10.690 tors. eta vs tors. theta energy: -15.795 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 626 Temperature: 1.300000 Total energy: -304.937711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.937711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.357305 (E_RNA) where: Base-Base interactions energy: -223.774 where: short stacking energy: -91.847 Base-Backbone interact. energy: -0.545 local terms energy: -81.038875 where: bonds (distance) C4'-P energy: -15.887 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -20.490 flat angles P-C4'-P energy: -8.439 tors. eta vs tors. theta energy: -12.187 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 626 Temperature: 1.350000 Total energy: -298.005177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.005177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.409053 (E_RNA) where: Base-Base interactions energy: -207.838 where: short stacking energy: -82.930 Base-Backbone interact. energy: -0.565 local terms energy: -90.006259 where: bonds (distance) C4'-P energy: -24.021 bonds (distance) P-C4' energy: -22.404 flat angles C4'-P-C4' energy: -13.757 flat angles P-C4'-P energy: -8.281 tors. eta vs tors. theta energy: -21.545 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 627 Temperature: 0.900000 Total energy: -403.725021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.725021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.951500 (E_RNA) where: Base-Base interactions energy: -271.881 where: short stacking energy: -122.256 Base-Backbone interact. energy: -2.112 local terms energy: -129.957840 where: bonds (distance) C4'-P energy: -25.524 bonds (distance) P-C4' energy: -24.109 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -19.372 tors. eta vs tors. theta energy: -31.105 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 627 Temperature: 0.950000 Total energy: -392.493716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.493716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.654143 (E_RNA) where: Base-Base interactions energy: -273.355 where: short stacking energy: -113.084 Base-Backbone interact. energy: -1.917 local terms energy: -117.382591 where: bonds (distance) C4'-P energy: -27.516 bonds (distance) P-C4' energy: -23.987 flat angles C4'-P-C4' energy: -24.884 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -23.346 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 627 Temperature: 1.000000 Total energy: -382.422751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.422751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.960505 (E_RNA) where: Base-Base interactions energy: -259.562 where: short stacking energy: -115.493 Base-Backbone interact. energy: -0.872 local terms energy: -122.526342 where: bonds (distance) C4'-P energy: -18.156 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -14.723 tors. eta vs tors. theta energy: -31.206 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 627 Temperature: 1.050000 Total energy: -353.981837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.981837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.293723 (E_RNA) where: Base-Base interactions energy: -243.634 where: short stacking energy: -97.511 Base-Backbone interact. energy: -0.689 local terms energy: -109.970672 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -21.678 flat angles P-C4'-P energy: -13.917 tors. eta vs tors. theta energy: -24.740 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 627 Temperature: 1.100000 Total energy: -363.883390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.883390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.986494 (E_RNA) where: Base-Base interactions energy: -251.080 where: short stacking energy: -101.432 Base-Backbone interact. energy: -1.612 local terms energy: -111.293837 where: bonds (distance) C4'-P energy: -19.050 bonds (distance) P-C4' energy: -17.814 flat angles C4'-P-C4' energy: -25.442 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -27.877 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 627 Temperature: 1.150000 Total energy: -318.354494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.354494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.505092 (E_RNA) where: Base-Base interactions energy: -213.758 where: short stacking energy: -74.244 Base-Backbone interact. energy: -0.322 local terms energy: -104.424846 where: bonds (distance) C4'-P energy: -29.379 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -21.561 flat angles P-C4'-P energy: -10.520 tors. eta vs tors. theta energy: -16.987 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 627 Temperature: 1.200000 Total energy: -295.133956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.133956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.969982 (E_RNA) where: Base-Base interactions energy: -197.286 where: short stacking energy: -82.578 Base-Backbone interact. energy: -1.639 local terms energy: -103.045005 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -20.390 flat angles C4'-P-C4' energy: -21.097 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -21.038 Dist. restrs. and SS energy: 6.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 627 Temperature: 1.250000 Total energy: -334.327814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.327814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.362807 (E_RNA) where: Base-Base interactions energy: -224.405 where: short stacking energy: -92.227 Base-Backbone interact. energy: -1.268 local terms energy: -108.690490 where: bonds (distance) C4'-P energy: -21.446 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -24.640 flat angles P-C4'-P energy: -17.421 tors. eta vs tors. theta energy: -20.487 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 627 Temperature: 1.300000 Total energy: -295.947816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.947816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.251849 (E_RNA) where: Base-Base interactions energy: -204.339 where: short stacking energy: -81.541 Base-Backbone interact. energy: 0.301 local terms energy: -92.214077 where: bonds (distance) C4'-P energy: -20.735 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -24.497 flat angles P-C4'-P energy: -6.226 tors. eta vs tors. theta energy: -12.439 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 627 Temperature: 1.350000 Total energy: -301.794737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.794737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.953713 (E_RNA) where: Base-Base interactions energy: -209.389 where: short stacking energy: -84.468 Base-Backbone interact. energy: -0.369 local terms energy: -92.195632 where: bonds (distance) C4'-P energy: -19.471 bonds (distance) P-C4' energy: -15.735 flat angles C4'-P-C4' energy: -19.882 flat angles P-C4'-P energy: -16.913 tors. eta vs tors. theta energy: -20.194 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 628 Temperature: 0.900000 Total energy: -412.744888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.744888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.911283 (E_RNA) where: Base-Base interactions energy: -279.480 where: short stacking energy: -116.399 Base-Backbone interact. energy: -0.636 local terms energy: -132.795431 where: bonds (distance) C4'-P energy: -30.066 bonds (distance) P-C4' energy: -28.874 flat angles C4'-P-C4' energy: -26.553 flat angles P-C4'-P energy: -18.569 tors. eta vs tors. theta energy: -28.734 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 628 Temperature: 0.950000 Total energy: -411.431575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.431575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.522047 (E_RNA) where: Base-Base interactions energy: -277.551 where: short stacking energy: -118.662 Base-Backbone interact. energy: -3.181 local terms energy: -130.789984 where: bonds (distance) C4'-P energy: -30.229 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -28.568 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -30.687 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 628 Temperature: 1.000000 Total energy: -381.554766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.554766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.554766 (E_RNA) where: Base-Base interactions energy: -264.250 where: short stacking energy: -104.504 Base-Backbone interact. energy: -1.400 local terms energy: -115.904507 where: bonds (distance) C4'-P energy: -19.742 bonds (distance) P-C4' energy: -31.266 flat angles C4'-P-C4' energy: -21.843 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -22.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 628 Temperature: 1.050000 Total energy: -381.572845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.572845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.579807 (E_RNA) where: Base-Base interactions energy: -269.613 where: short stacking energy: -116.432 Base-Backbone interact. energy: -0.875 local terms energy: -111.092225 where: bonds (distance) C4'-P energy: -13.775 bonds (distance) P-C4' energy: -21.807 flat angles C4'-P-C4' energy: -27.118 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: -28.890 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 628 Temperature: 1.100000 Total energy: -374.207013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.207013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.274021 (E_RNA) where: Base-Base interactions energy: -259.577 where: short stacking energy: -108.057 Base-Backbone interact. energy: -0.278 local terms energy: -114.418832 where: bonds (distance) C4'-P energy: -16.689 bonds (distance) P-C4' energy: -23.208 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -26.627 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 628 Temperature: 1.150000 Total energy: -316.610017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.610017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.888784 (E_RNA) where: Base-Base interactions energy: -215.554 where: short stacking energy: -81.114 Base-Backbone interact. energy: -0.472 local terms energy: -100.862934 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -30.047 flat angles C4'-P-C4' energy: -20.086 flat angles P-C4'-P energy: -12.784 tors. eta vs tors. theta energy: -12.812 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 628 Temperature: 1.200000 Total energy: -309.829530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.829530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.600520 (E_RNA) where: Base-Base interactions energy: -208.297 where: short stacking energy: -83.012 Base-Backbone interact. energy: -1.031 local terms energy: -101.272701 where: bonds (distance) C4'-P energy: -17.737 bonds (distance) P-C4' energy: -26.569 flat angles C4'-P-C4' energy: -24.145 flat angles P-C4'-P energy: -16.964 tors. eta vs tors. theta energy: -15.857 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 628 Temperature: 1.250000 Total energy: -311.674611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.674611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.331382 (E_RNA) where: Base-Base interactions energy: -210.605 where: short stacking energy: -87.284 Base-Backbone interact. energy: -1.414 local terms energy: -105.312224 where: bonds (distance) C4'-P energy: -19.999 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -26.431 flat angles P-C4'-P energy: -12.587 tors. eta vs tors. theta energy: -18.797 Dist. restrs. and SS energy: 5.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 628 Temperature: 1.300000 Total energy: -307.951023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.951023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.228644 (E_RNA) where: Base-Base interactions energy: -212.959 where: short stacking energy: -87.208 Base-Backbone interact. energy: -1.536 local terms energy: -93.733931 where: bonds (distance) C4'-P energy: -19.104 bonds (distance) P-C4' energy: -19.522 flat angles C4'-P-C4' energy: -25.432 flat angles P-C4'-P energy: -10.024 tors. eta vs tors. theta energy: -19.653 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 628 Temperature: 1.350000 Total energy: -289.849614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.849614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.114163 (E_RNA) where: Base-Base interactions energy: -214.573 where: short stacking energy: -79.810 Base-Backbone interact. energy: -0.482 local terms energy: -75.058617 where: bonds (distance) C4'-P energy: -13.749 bonds (distance) P-C4' energy: -20.291 flat angles C4'-P-C4' energy: -19.572 flat angles P-C4'-P energy: -12.187 tors. eta vs tors. theta energy: -9.260 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 629 Temperature: 0.900000 Total energy: -406.572892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.572892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.822883 (E_RNA) where: Base-Base interactions energy: -276.021 where: short stacking energy: -119.606 Base-Backbone interact. energy: -0.958 local terms energy: -129.843371 where: bonds (distance) C4'-P energy: -27.388 bonds (distance) P-C4' energy: -27.020 flat angles C4'-P-C4' energy: -30.705 flat angles P-C4'-P energy: -17.086 tors. eta vs tors. theta energy: -27.645 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 629 Temperature: 0.950000 Total energy: -384.582823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.582823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.725083 (E_RNA) where: Base-Base interactions energy: -266.005 where: short stacking energy: -107.728 Base-Backbone interact. energy: -3.043 local terms energy: -115.677223 where: bonds (distance) C4'-P energy: -24.420 bonds (distance) P-C4' energy: -19.631 flat angles C4'-P-C4' energy: -24.913 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -25.405 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 629 Temperature: 1.000000 Total energy: -392.935061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.935061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.101812 (E_RNA) where: Base-Base interactions energy: -277.594 where: short stacking energy: -119.115 Base-Backbone interact. energy: -1.755 local terms energy: -113.753271 where: bonds (distance) C4'-P energy: -20.353 bonds (distance) P-C4' energy: -23.642 flat angles C4'-P-C4' energy: -23.450 flat angles P-C4'-P energy: -15.687 tors. eta vs tors. theta energy: -30.621 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 629 Temperature: 1.050000 Total energy: -363.285748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.285748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.712178 (E_RNA) where: Base-Base interactions energy: -247.981 where: short stacking energy: -115.208 Base-Backbone interact. energy: -1.251 local terms energy: -114.480756 where: bonds (distance) C4'-P energy: -19.491 bonds (distance) P-C4' energy: -25.691 flat angles C4'-P-C4' energy: -25.177 flat angles P-C4'-P energy: -15.021 tors. eta vs tors. theta energy: -29.102 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 629 Temperature: 1.100000 Total energy: -337.977024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.977024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.255291 (E_RNA) where: Base-Base interactions energy: -236.157 where: short stacking energy: -88.164 Base-Backbone interact. energy: -1.356 local terms energy: -100.743040 where: bonds (distance) C4'-P energy: -15.014 bonds (distance) P-C4' energy: -27.346 flat angles C4'-P-C4' energy: -21.951 flat angles P-C4'-P energy: -11.429 tors. eta vs tors. theta energy: -25.003 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 629 Temperature: 1.150000 Total energy: -322.443288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.443288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.500614 (E_RNA) where: Base-Base interactions energy: -224.596 where: short stacking energy: -100.584 Base-Backbone interact. energy: 1.877 local terms energy: -99.781332 where: bonds (distance) C4'-P energy: -26.204 bonds (distance) P-C4' energy: -21.441 flat angles C4'-P-C4' energy: -20.087 flat angles P-C4'-P energy: -15.264 tors. eta vs tors. theta energy: -16.784 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 629 Temperature: 1.200000 Total energy: -314.938225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.938225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.219797 (E_RNA) where: Base-Base interactions energy: -213.490 where: short stacking energy: -83.255 Base-Backbone interact. energy: -0.154 local terms energy: -101.575528 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -23.287 flat angles P-C4'-P energy: -14.171 tors. eta vs tors. theta energy: -14.313 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 629 Temperature: 1.250000 Total energy: -321.809835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.809835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.876726 (E_RNA) where: Base-Base interactions energy: -219.005 where: short stacking energy: -89.473 Base-Backbone interact. energy: -1.202 local terms energy: -101.669920 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -21.717 flat angles C4'-P-C4' energy: -21.172 flat angles P-C4'-P energy: -17.728 tors. eta vs tors. theta energy: -19.345 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 629 Temperature: 1.300000 Total energy: -281.387214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.387214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.982813 (E_RNA) where: Base-Base interactions energy: -201.470 where: short stacking energy: -77.492 Base-Backbone interact. energy: -2.734 local terms energy: -82.778582 where: bonds (distance) C4'-P energy: -21.574 bonds (distance) P-C4' energy: -13.697 flat angles C4'-P-C4' energy: -23.107 flat angles P-C4'-P energy: -8.499 tors. eta vs tors. theta energy: -15.900 Dist. restrs. and SS energy: 5.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 629 Temperature: 1.350000 Total energy: -293.058708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.058708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.306980 (E_RNA) where: Base-Base interactions energy: -206.173 where: short stacking energy: -76.389 Base-Backbone interact. energy: -0.446 local terms energy: -86.688587 where: bonds (distance) C4'-P energy: -17.406 bonds (distance) P-C4' energy: -20.489 flat angles C4'-P-C4' energy: -22.509 flat angles P-C4'-P energy: -14.531 tors. eta vs tors. theta energy: -11.754 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 630 Temperature: 0.900000 Total energy: -403.408255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.408255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.568368 (E_RNA) where: Base-Base interactions energy: -280.510 where: short stacking energy: -125.305 Base-Backbone interact. energy: -1.959 local terms energy: -121.099879 where: bonds (distance) C4'-P energy: -20.304 bonds (distance) P-C4' energy: -27.062 flat angles C4'-P-C4' energy: -28.412 flat angles P-C4'-P energy: -17.565 tors. eta vs tors. theta energy: -27.757 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 630 Temperature: 0.950000 Total energy: -382.309652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.309652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.487257 (E_RNA) where: Base-Base interactions energy: -260.883 where: short stacking energy: -109.209 Base-Backbone interact. energy: -0.771 local terms energy: -120.833994 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -24.015 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -26.624 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 630 Temperature: 1.000000 Total energy: -395.786749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.786749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.786881 (E_RNA) where: Base-Base interactions energy: -281.395 where: short stacking energy: -117.028 Base-Backbone interact. energy: -0.548 local terms energy: -113.844055 where: bonds (distance) C4'-P energy: -16.606 bonds (distance) P-C4' energy: -29.886 flat angles C4'-P-C4' energy: -23.234 flat angles P-C4'-P energy: -17.263 tors. eta vs tors. theta energy: -26.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 630 Temperature: 1.050000 Total energy: -362.247124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.247124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.328450 (E_RNA) where: Base-Base interactions energy: -243.937 where: short stacking energy: -105.044 Base-Backbone interact. energy: -0.524 local terms energy: -117.867744 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -30.231 flat angles C4'-P-C4' energy: -23.789 flat angles P-C4'-P energy: -15.544 tors. eta vs tors. theta energy: -24.437 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 630 Temperature: 1.100000 Total energy: -339.815980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.815980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.860811 (E_RNA) where: Base-Base interactions energy: -232.890 where: short stacking energy: -98.656 Base-Backbone interact. energy: 0.048 local terms energy: -107.018413 where: bonds (distance) C4'-P energy: -25.785 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -23.815 flat angles P-C4'-P energy: -14.135 tors. eta vs tors. theta energy: -18.647 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 630 Temperature: 1.150000 Total energy: -346.058616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.058616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.124681 (E_RNA) where: Base-Base interactions energy: -242.423 where: short stacking energy: -95.702 Base-Backbone interact. energy: -1.248 local terms energy: -102.454616 where: bonds (distance) C4'-P energy: -21.289 bonds (distance) P-C4' energy: -18.754 flat angles C4'-P-C4' energy: -25.783 flat angles P-C4'-P energy: -16.018 tors. eta vs tors. theta energy: -20.610 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 630 Temperature: 1.200000 Total energy: -315.955022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.955022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.081185 (E_RNA) where: Base-Base interactions energy: -220.586 where: short stacking energy: -88.859 Base-Backbone interact. energy: -1.044 local terms energy: -94.450828 where: bonds (distance) C4'-P energy: -18.410 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -21.862 flat angles P-C4'-P energy: -13.564 tors. eta vs tors. theta energy: -16.074 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 630 Temperature: 1.250000 Total energy: -306.167750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.167750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.545588 (E_RNA) where: Base-Base interactions energy: -213.499 where: short stacking energy: -82.833 Base-Backbone interact. energy: 0.536 local terms energy: -93.582821 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -21.144 flat angles C4'-P-C4' energy: -14.058 flat angles P-C4'-P energy: -17.068 tors. eta vs tors. theta energy: -14.611 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 630 Temperature: 1.300000 Total energy: -309.782033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.782033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.863913 (E_RNA) where: Base-Base interactions energy: -214.032 where: short stacking energy: -81.040 Base-Backbone interact. energy: -0.188 local terms energy: -95.643914 where: bonds (distance) C4'-P energy: -19.609 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -20.547 flat angles P-C4'-P energy: -17.678 tors. eta vs tors. theta energy: -14.595 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 630 Temperature: 1.350000 Total energy: -312.417556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.417556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.969769 (E_RNA) where: Base-Base interactions energy: -219.942 where: short stacking energy: -85.903 Base-Backbone interact. energy: -1.864 local terms energy: -98.163633 where: bonds (distance) C4'-P energy: -23.848 bonds (distance) P-C4' energy: -19.153 flat angles C4'-P-C4' energy: -25.026 flat angles P-C4'-P energy: -14.208 tors. eta vs tors. theta energy: -15.929 Dist. restrs. and SS energy: 7.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 631 Temperature: 0.900000 Total energy: -401.232246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.232246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.247122 (E_RNA) where: Base-Base interactions energy: -279.951 where: short stacking energy: -108.489 Base-Backbone interact. energy: -1.112 local terms energy: -120.184753 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -21.643 flat angles C4'-P-C4' energy: -25.919 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -25.870 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 631 Temperature: 0.950000 Total energy: -389.814559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.814559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.974410 (E_RNA) where: Base-Base interactions energy: -267.114 where: short stacking energy: -121.121 Base-Backbone interact. energy: -0.951 local terms energy: -121.909972 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -25.904 flat angles P-C4'-P energy: -16.688 tors. eta vs tors. theta energy: -26.766 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 631 Temperature: 1.000000 Total energy: -408.703495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.703495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.788422 (E_RNA) where: Base-Base interactions energy: -284.404 where: short stacking energy: -125.840 Base-Backbone interact. energy: -0.849 local terms energy: -123.534894 where: bonds (distance) C4'-P energy: -20.689 bonds (distance) P-C4' energy: -30.115 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -12.769 tors. eta vs tors. theta energy: -32.813 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 631 Temperature: 1.050000 Total energy: -350.620256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.620256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.885871 (E_RNA) where: Base-Base interactions energy: -244.735 where: short stacking energy: -100.078 Base-Backbone interact. energy: -0.112 local terms energy: -106.039513 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -23.460 flat angles C4'-P-C4' energy: -23.041 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -18.950 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 631 Temperature: 1.100000 Total energy: -335.005498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.005498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.112970 (E_RNA) where: Base-Base interactions energy: -239.087 where: short stacking energy: -103.086 Base-Backbone interact. energy: 0.368 local terms energy: -96.394568 where: bonds (distance) C4'-P energy: -18.928 bonds (distance) P-C4' energy: -18.617 flat angles C4'-P-C4' energy: -24.023 flat angles P-C4'-P energy: -14.527 tors. eta vs tors. theta energy: -20.300 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 631 Temperature: 1.150000 Total energy: -341.581158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.581158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.017106 (E_RNA) where: Base-Base interactions energy: -225.944 where: short stacking energy: -93.616 Base-Backbone interact. energy: -1.439 local terms energy: -114.634527 where: bonds (distance) C4'-P energy: -25.648 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -23.505 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -23.513 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 631 Temperature: 1.200000 Total energy: -316.515186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.515186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.731626 (E_RNA) where: Base-Base interactions energy: -214.079 where: short stacking energy: -86.934 Base-Backbone interact. energy: -0.083 local terms energy: -102.569614 where: bonds (distance) C4'-P energy: -16.904 bonds (distance) P-C4' energy: -26.013 flat angles C4'-P-C4' energy: -26.762 flat angles P-C4'-P energy: -16.237 tors. eta vs tors. theta energy: -16.653 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 631 Temperature: 1.250000 Total energy: -283.698516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.698516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.943354 (E_RNA) where: Base-Base interactions energy: -200.001 where: short stacking energy: -79.968 Base-Backbone interact. energy: -0.836 local terms energy: -84.106351 where: bonds (distance) C4'-P energy: -13.187 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -21.433 flat angles P-C4'-P energy: -12.842 tors. eta vs tors. theta energy: -14.486 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 631 Temperature: 1.300000 Total energy: -302.322703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.322703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.543834 (E_RNA) where: Base-Base interactions energy: -214.851 where: short stacking energy: -82.372 Base-Backbone interact. energy: 0.264 local terms energy: -88.382605 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -25.341 flat angles C4'-P-C4' energy: -17.730 flat angles P-C4'-P energy: -10.175 tors. eta vs tors. theta energy: -11.504 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 631 Temperature: 1.350000 Total energy: -288.275068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.275068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.177006 (E_RNA) where: Base-Base interactions energy: -206.837 where: short stacking energy: -79.259 Base-Backbone interact. energy: -0.986 local terms energy: -86.353991 where: bonds (distance) C4'-P energy: -17.488 bonds (distance) P-C4' energy: -22.840 flat angles C4'-P-C4' energy: -22.129 flat angles P-C4'-P energy: -12.095 tors. eta vs tors. theta energy: -11.802 Dist. restrs. and SS energy: 5.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 632 Temperature: 0.900000 Total energy: -393.530818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.530818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.839765 (E_RNA) where: Base-Base interactions energy: -271.662 where: short stacking energy: -113.511 Base-Backbone interact. energy: -3.438 local terms energy: -118.739731 where: bonds (distance) C4'-P energy: -19.427 bonds (distance) P-C4' energy: -26.613 flat angles C4'-P-C4' energy: -27.587 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -23.093 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 632 Temperature: 0.950000 Total energy: -396.736172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.736172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.935538 (E_RNA) where: Base-Base interactions energy: -267.127 where: short stacking energy: -114.305 Base-Backbone interact. energy: -1.333 local terms energy: -128.474702 where: bonds (distance) C4'-P energy: -26.973 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -28.052 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -26.300 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 632 Temperature: 1.000000 Total energy: -399.379209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.379209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.741261 (E_RNA) where: Base-Base interactions energy: -275.765 where: short stacking energy: -126.270 Base-Backbone interact. energy: -1.445 local terms energy: -122.531811 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -21.417 flat angles C4'-P-C4' energy: -27.295 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -29.728 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 632 Temperature: 1.050000 Total energy: -340.739330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.739330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.747645 (E_RNA) where: Base-Base interactions energy: -233.358 where: short stacking energy: -97.595 Base-Backbone interact. energy: -0.275 local terms energy: -107.113896 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -20.244 flat angles P-C4'-P energy: -12.707 tors. eta vs tors. theta energy: -23.118 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 632 Temperature: 1.100000 Total energy: -361.246157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.246157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.361652 (E_RNA) where: Base-Base interactions energy: -246.740 where: short stacking energy: -91.985 Base-Backbone interact. energy: -1.105 local terms energy: -113.516378 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -24.798 flat angles C4'-P-C4' energy: -22.515 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -20.752 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 632 Temperature: 1.150000 Total energy: -318.058880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.058880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.144625 (E_RNA) where: Base-Base interactions energy: -227.298 where: short stacking energy: -89.484 Base-Backbone interact. energy: -0.193 local terms energy: -90.653236 where: bonds (distance) C4'-P energy: -21.981 bonds (distance) P-C4' energy: -20.356 flat angles C4'-P-C4' energy: -16.481 flat angles P-C4'-P energy: -13.554 tors. eta vs tors. theta energy: -18.281 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 632 Temperature: 1.200000 Total energy: -298.313210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.313210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.595601 (E_RNA) where: Base-Base interactions energy: -200.403 where: short stacking energy: -78.253 Base-Backbone interact. energy: -0.312 local terms energy: -97.880382 where: bonds (distance) C4'-P energy: -20.365 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -25.153 flat angles P-C4'-P energy: -9.390 tors. eta vs tors. theta energy: -19.046 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 632 Temperature: 1.250000 Total energy: -294.294057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.294057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.758073 (E_RNA) where: Base-Base interactions energy: -207.225 where: short stacking energy: -85.754 Base-Backbone interact. energy: -0.168 local terms energy: -87.365363 where: bonds (distance) C4'-P energy: -14.320 bonds (distance) P-C4' energy: -21.011 flat angles C4'-P-C4' energy: -22.630 flat angles P-C4'-P energy: -12.082 tors. eta vs tors. theta energy: -17.322 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 632 Temperature: 1.300000 Total energy: -319.070328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.070328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.162156 (E_RNA) where: Base-Base interactions energy: -224.273 where: short stacking energy: -93.484 Base-Backbone interact. energy: 0.693 local terms energy: -96.319841 where: bonds (distance) C4'-P energy: -21.497 bonds (distance) P-C4' energy: -22.099 flat angles C4'-P-C4' energy: -27.558 flat angles P-C4'-P energy: -4.952 tors. eta vs tors. theta energy: -20.213 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.738 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 632 Temperature: 1.350000 Total energy: -306.066094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.066094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.274210 (E_RNA) where: Base-Base interactions energy: -228.855 where: short stacking energy: -90.292 Base-Backbone interact. energy: -1.027 local terms energy: -83.391279 where: bonds (distance) C4'-P energy: -15.141 bonds (distance) P-C4' energy: -17.416 flat angles C4'-P-C4' energy: -18.071 flat angles P-C4'-P energy: -16.092 tors. eta vs tors. theta energy: -16.672 Dist. restrs. and SS energy: 7.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 633 Temperature: 0.900000 Total energy: -401.148957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.148957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.173466 (E_RNA) where: Base-Base interactions energy: -278.747 where: short stacking energy: -107.472 Base-Backbone interact. energy: -0.892 local terms energy: -121.534486 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -24.549 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: -26.151 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 633 Temperature: 0.950000 Total energy: -403.987302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.987302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.070585 (E_RNA) where: Base-Base interactions energy: -276.044 where: short stacking energy: -122.506 Base-Backbone interact. energy: -1.771 local terms energy: -126.256017 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -21.418 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -31.808 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 633 Temperature: 1.000000 Total energy: -395.940977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.940977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.032213 (E_RNA) where: Base-Base interactions energy: -273.117 where: short stacking energy: -118.906 Base-Backbone interact. energy: 0.051 local terms energy: -122.966456 where: bonds (distance) C4'-P energy: -28.369 bonds (distance) P-C4' energy: -12.406 flat angles C4'-P-C4' energy: -27.472 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -32.141 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 633 Temperature: 1.050000 Total energy: -361.232650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.232650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.348533 (E_RNA) where: Base-Base interactions energy: -249.166 where: short stacking energy: -97.947 Base-Backbone interact. energy: 4.180 local terms energy: -116.362644 where: bonds (distance) C4'-P energy: -27.184 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -19.833 flat angles P-C4'-P energy: -17.971 tors. eta vs tors. theta energy: -22.735 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 633 Temperature: 1.100000 Total energy: -341.814637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.814637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.184414 (E_RNA) where: Base-Base interactions energy: -231.565 where: short stacking energy: -93.895 Base-Backbone interact. energy: -0.598 local terms energy: -110.021571 where: bonds (distance) C4'-P energy: -15.580 bonds (distance) P-C4' energy: -30.256 flat angles C4'-P-C4' energy: -23.271 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -17.927 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 633 Temperature: 1.150000 Total energy: -323.926642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.926642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.092582 (E_RNA) where: Base-Base interactions energy: -211.158 where: short stacking energy: -85.154 Base-Backbone interact. energy: -0.780 local terms energy: -112.154734 where: bonds (distance) C4'-P energy: -23.765 bonds (distance) P-C4' energy: -29.067 flat angles C4'-P-C4' energy: -23.610 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: -19.201 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 633 Temperature: 1.200000 Total energy: -295.609032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.609032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.152950 (E_RNA) where: Base-Base interactions energy: -210.282 where: short stacking energy: -89.380 Base-Backbone interact. energy: -0.329 local terms energy: -85.541370 where: bonds (distance) C4'-P energy: -15.445 bonds (distance) P-C4' energy: -22.549 flat angles C4'-P-C4' energy: -15.045 flat angles P-C4'-P energy: -15.158 tors. eta vs tors. theta energy: -17.345 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 633 Temperature: 1.250000 Total energy: -323.123345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.123345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.265059 (E_RNA) where: Base-Base interactions energy: -227.071 where: short stacking energy: -85.809 Base-Backbone interact. energy: 2.620 local terms energy: -101.911207 where: bonds (distance) C4'-P energy: -23.488 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -23.171 flat angles P-C4'-P energy: -11.562 tors. eta vs tors. theta energy: -14.138 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.097 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 633 Temperature: 1.300000 Total energy: -304.062369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.062369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.489943 (E_RNA) where: Base-Base interactions energy: -204.317 where: short stacking energy: -86.743 Base-Backbone interact. energy: -0.775 local terms energy: -99.398103 where: bonds (distance) C4'-P energy: -18.854 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -25.783 flat angles P-C4'-P energy: -12.199 tors. eta vs tors. theta energy: -13.118 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 633 Temperature: 1.350000 Total energy: -286.023239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.023239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.051502 (E_RNA) where: Base-Base interactions energy: -196.223 where: short stacking energy: -77.496 Base-Backbone interact. energy: -1.362 local terms energy: -96.466593 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -24.960 flat angles C4'-P-C4' energy: -14.000 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -17.317 Dist. restrs. and SS energy: 8.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 634 Temperature: 0.900000 Total energy: -415.490000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.490000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.660674 (E_RNA) where: Base-Base interactions energy: -280.139 where: short stacking energy: -121.561 Base-Backbone interact. energy: -1.558 local terms energy: -133.963739 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -32.849 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 634 Temperature: 0.950000 Total energy: -392.399957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.399957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.449443 (E_RNA) where: Base-Base interactions energy: -280.655 where: short stacking energy: -117.441 Base-Backbone interact. energy: -1.225 local terms energy: -110.569322 where: bonds (distance) C4'-P energy: -19.864 bonds (distance) P-C4' energy: -21.096 flat angles C4'-P-C4' energy: -25.708 flat angles P-C4'-P energy: -17.109 tors. eta vs tors. theta energy: -26.792 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 634 Temperature: 1.000000 Total energy: -395.065199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.065199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.383766 (E_RNA) where: Base-Base interactions energy: -273.889 where: short stacking energy: -118.193 Base-Backbone interact. energy: -0.575 local terms energy: -120.920002 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -23.626 flat angles P-C4'-P energy: -17.244 tors. eta vs tors. theta energy: -33.018 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 634 Temperature: 1.050000 Total energy: -347.368820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.368820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.563937 (E_RNA) where: Base-Base interactions energy: -246.019 where: short stacking energy: -86.504 Base-Backbone interact. energy: 0.030 local terms energy: -101.574871 where: bonds (distance) C4'-P energy: -21.918 bonds (distance) P-C4' energy: -25.844 flat angles C4'-P-C4' energy: -23.039 flat angles P-C4'-P energy: -12.422 tors. eta vs tors. theta energy: -18.353 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 634 Temperature: 1.100000 Total energy: -345.908194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.908194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.120697 (E_RNA) where: Base-Base interactions energy: -239.242 where: short stacking energy: -98.420 Base-Backbone interact. energy: -0.791 local terms energy: -106.087236 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -22.616 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -17.293 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 634 Temperature: 1.150000 Total energy: -327.570651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.570651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.086861 (E_RNA) where: Base-Base interactions energy: -228.696 where: short stacking energy: -98.098 Base-Backbone interact. energy: -0.578 local terms energy: -98.812192 where: bonds (distance) C4'-P energy: -17.611 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -23.059 flat angles P-C4'-P energy: -14.692 tors. eta vs tors. theta energy: -19.988 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 634 Temperature: 1.200000 Total energy: -311.052423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.052423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.144655 (E_RNA) where: Base-Base interactions energy: -218.360 where: short stacking energy: -86.537 Base-Backbone interact. energy: 0.169 local terms energy: -95.331386 where: bonds (distance) C4'-P energy: -20.159 bonds (distance) P-C4' energy: -21.664 flat angles C4'-P-C4' energy: -23.163 flat angles P-C4'-P energy: -14.793 tors. eta vs tors. theta energy: -15.553 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.378 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 634 Temperature: 1.250000 Total energy: -291.224094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.224094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.368592 (E_RNA) where: Base-Base interactions energy: -200.109 where: short stacking energy: -77.890 Base-Backbone interact. energy: -0.033 local terms energy: -91.226389 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -23.641 flat angles C4'-P-C4' energy: -25.816 flat angles P-C4'-P energy: -11.147 tors. eta vs tors. theta energy: -9.566 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 634 Temperature: 1.300000 Total energy: -286.253240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.253240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.721215 (E_RNA) where: Base-Base interactions energy: -207.569 where: short stacking energy: -67.693 Base-Backbone interact. energy: -0.475 local terms energy: -85.677566 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -20.881 flat angles C4'-P-C4' energy: -20.149 flat angles P-C4'-P energy: -6.517 tors. eta vs tors. theta energy: -13.327 Dist. restrs. and SS energy: 7.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 634 Temperature: 1.350000 Total energy: -301.638663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.638663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.934447 (E_RNA) where: Base-Base interactions energy: -197.986 where: short stacking energy: -76.115 Base-Backbone interact. energy: -0.912 local terms energy: -103.036854 where: bonds (distance) C4'-P energy: -20.635 bonds (distance) P-C4' energy: -25.332 flat angles C4'-P-C4' energy: -26.813 flat angles P-C4'-P energy: -9.209 tors. eta vs tors. theta energy: -21.048 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 635 Temperature: 0.900000 Total energy: -407.403773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.403773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.455451 (E_RNA) where: Base-Base interactions energy: -280.293 where: short stacking energy: -126.542 Base-Backbone interact. energy: -1.551 local terms energy: -125.612216 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -20.969 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -16.259 tors. eta vs tors. theta energy: -34.727 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 635 Temperature: 0.950000 Total energy: -403.426293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.426293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.570299 (E_RNA) where: Base-Base interactions energy: -271.606 where: short stacking energy: -125.481 Base-Backbone interact. energy: -0.540 local terms energy: -131.424165 where: bonds (distance) C4'-P energy: -26.916 bonds (distance) P-C4' energy: -24.522 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -31.369 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 635 Temperature: 1.000000 Total energy: -377.853949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.853949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.037899 (E_RNA) where: Base-Base interactions energy: -268.498 where: short stacking energy: -108.531 Base-Backbone interact. energy: -1.311 local terms energy: -108.228442 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -26.442 flat angles P-C4'-P energy: -16.061 tors. eta vs tors. theta energy: -20.688 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 635 Temperature: 1.050000 Total energy: -351.280048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.280048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.292530 (E_RNA) where: Base-Base interactions energy: -238.247 where: short stacking energy: -96.641 Base-Backbone interact. energy: -0.899 local terms energy: -112.146458 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -20.041 flat angles C4'-P-C4' energy: -26.337 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: -20.251 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 635 Temperature: 1.100000 Total energy: -345.013068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.013068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.484021 (E_RNA) where: Base-Base interactions energy: -240.934 where: short stacking energy: -91.853 Base-Backbone interact. energy: -2.823 local terms energy: -101.727370 where: bonds (distance) C4'-P energy: -14.804 bonds (distance) P-C4' energy: -30.164 flat angles C4'-P-C4' energy: -18.762 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -17.774 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 635 Temperature: 1.150000 Total energy: -329.284291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.284291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.516062 (E_RNA) where: Base-Base interactions energy: -220.508 where: short stacking energy: -88.566 Base-Backbone interact. energy: 1.651 local terms energy: -110.658487 where: bonds (distance) C4'-P energy: -17.137 bonds (distance) P-C4' energy: -22.673 flat angles C4'-P-C4' energy: -26.806 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -22.142 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 635 Temperature: 1.200000 Total energy: -308.428683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.428683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.006067 (E_RNA) where: Base-Base interactions energy: -211.689 where: short stacking energy: -90.903 Base-Backbone interact. energy: -0.734 local terms energy: -97.322211 where: bonds (distance) C4'-P energy: -16.979 bonds (distance) P-C4' energy: -30.080 flat angles C4'-P-C4' energy: -19.912 flat angles P-C4'-P energy: -17.071 tors. eta vs tors. theta energy: -13.280 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.739 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 635 Temperature: 1.250000 Total energy: -293.727989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.727989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.624257 (E_RNA) where: Base-Base interactions energy: -220.552 where: short stacking energy: -81.463 Base-Backbone interact. energy: -0.850 local terms energy: -85.222349 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -24.175 flat angles C4'-P-C4' energy: -12.482 flat angles P-C4'-P energy: -11.850 tors. eta vs tors. theta energy: -10.542 Dist. restrs. and SS energy: 12.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 635 Temperature: 1.300000 Total energy: -293.539742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.539742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.854999 (E_RNA) where: Base-Base interactions energy: -206.478 where: short stacking energy: -79.895 Base-Backbone interact. energy: -0.185 local terms energy: -87.192150 where: bonds (distance) C4'-P energy: -14.957 bonds (distance) P-C4' energy: -21.914 flat angles C4'-P-C4' energy: -16.106 flat angles P-C4'-P energy: -15.657 tors. eta vs tors. theta energy: -18.557 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 635 Temperature: 1.350000 Total energy: -292.655575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.655575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.700976 (E_RNA) where: Base-Base interactions energy: -199.865 where: short stacking energy: -72.880 Base-Backbone interact. energy: -0.234 local terms energy: -92.602219 where: bonds (distance) C4'-P energy: -20.378 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -17.143 flat angles P-C4'-P energy: -16.507 tors. eta vs tors. theta energy: -14.428 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 636 Temperature: 0.900000 Total energy: -416.952669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.952669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.983958 (E_RNA) where: Base-Base interactions energy: -285.036 where: short stacking energy: -118.772 Base-Backbone interact. energy: -3.362 local terms energy: -128.585111 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -11.084 tors. eta vs tors. theta energy: -37.826 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 636 Temperature: 0.950000 Total energy: -395.628565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.628565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.070430 (E_RNA) where: Base-Base interactions energy: -268.061 where: short stacking energy: -109.207 Base-Backbone interact. energy: -1.050 local terms energy: -126.959254 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -15.709 tors. eta vs tors. theta energy: -28.380 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 636 Temperature: 1.000000 Total energy: -376.679900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.679900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.723344 (E_RNA) where: Base-Base interactions energy: -257.911 where: short stacking energy: -109.096 Base-Backbone interact. energy: -0.211 local terms energy: -118.601422 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -25.952 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -25.508 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 636 Temperature: 1.050000 Total energy: -357.284277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.284277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.437960 (E_RNA) where: Base-Base interactions energy: -245.262 where: short stacking energy: -83.884 Base-Backbone interact. energy: -0.797 local terms energy: -111.378659 where: bonds (distance) C4'-P energy: -21.371 bonds (distance) P-C4' energy: -23.841 flat angles C4'-P-C4' energy: -24.630 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -17.517 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 636 Temperature: 1.100000 Total energy: -323.880305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.880305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.967806 (E_RNA) where: Base-Base interactions energy: -219.302 where: short stacking energy: -89.963 Base-Backbone interact. energy: -1.288 local terms energy: -103.378547 where: bonds (distance) C4'-P energy: -20.826 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -23.701 flat angles P-C4'-P energy: -15.647 tors. eta vs tors. theta energy: -18.998 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 636 Temperature: 1.150000 Total energy: -327.046522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.046522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.349930 (E_RNA) where: Base-Base interactions energy: -233.161 where: short stacking energy: -92.950 Base-Backbone interact. energy: -1.147 local terms energy: -93.042043 where: bonds (distance) C4'-P energy: -13.199 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -25.260 flat angles P-C4'-P energy: -11.623 tors. eta vs tors. theta energy: -18.746 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 636 Temperature: 1.200000 Total energy: -284.035794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.035794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.976692 (E_RNA) where: Base-Base interactions energy: -197.582 where: short stacking energy: -77.218 Base-Backbone interact. energy: 1.791 local terms energy: -100.185519 where: bonds (distance) C4'-P energy: -27.591 bonds (distance) P-C4' energy: -21.642 flat angles C4'-P-C4' energy: -19.340 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -8.849 Dist. restrs. and SS energy: 11.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 636 Temperature: 1.250000 Total energy: -313.551541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.551541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.953336 (E_RNA) where: Base-Base interactions energy: -224.869 where: short stacking energy: -91.549 Base-Backbone interact. energy: 0.082 local terms energy: -89.166495 where: bonds (distance) C4'-P energy: -19.186 bonds (distance) P-C4' energy: -15.580 flat angles C4'-P-C4' energy: -21.028 flat angles P-C4'-P energy: -15.500 tors. eta vs tors. theta energy: -17.873 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 636 Temperature: 1.300000 Total energy: -303.860789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.860789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.023130 (E_RNA) where: Base-Base interactions energy: -217.651 where: short stacking energy: -76.618 Base-Backbone interact. energy: -0.816 local terms energy: -85.556624 where: bonds (distance) C4'-P energy: -18.618 bonds (distance) P-C4' energy: -12.283 flat angles C4'-P-C4' energy: -19.928 flat angles P-C4'-P energy: -14.025 tors. eta vs tors. theta energy: -20.703 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 636 Temperature: 1.350000 Total energy: -296.759603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.759603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.908672 (E_RNA) where: Base-Base interactions energy: -212.922 where: short stacking energy: -86.671 Base-Backbone interact. energy: -0.568 local terms energy: -83.418910 where: bonds (distance) C4'-P energy: -18.621 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -18.731 flat angles P-C4'-P energy: -6.702 tors. eta vs tors. theta energy: -16.375 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 637 Temperature: 0.900000 Total energy: -421.982314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.982314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.152783 (E_RNA) where: Base-Base interactions energy: -284.695 where: short stacking energy: -128.416 Base-Backbone interact. energy: -3.210 local terms energy: -134.247515 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -17.121 tors. eta vs tors. theta energy: -35.132 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 637 Temperature: 0.950000 Total energy: -397.354196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.354196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.416593 (E_RNA) where: Base-Base interactions energy: -275.321 where: short stacking energy: -115.883 Base-Backbone interact. energy: -0.393 local terms energy: -121.701755 where: bonds (distance) C4'-P energy: -23.488 bonds (distance) P-C4' energy: -18.692 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -16.089 tors. eta vs tors. theta energy: -32.273 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 637 Temperature: 1.000000 Total energy: -364.675282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.675282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.965022 (E_RNA) where: Base-Base interactions energy: -247.090 where: short stacking energy: -101.959 Base-Backbone interact. energy: -0.084 local terms energy: -117.791531 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -20.688 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -18.276 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 637 Temperature: 1.050000 Total energy: -352.533705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.533705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.793965 (E_RNA) where: Base-Base interactions energy: -250.651 where: short stacking energy: -93.815 Base-Backbone interact. energy: -3.210 local terms energy: -98.933219 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -16.983 flat angles C4'-P-C4' energy: -20.113 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -18.989 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 637 Temperature: 1.100000 Total energy: -323.383179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.383179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.419632 (E_RNA) where: Base-Base interactions energy: -211.440 where: short stacking energy: -78.757 Base-Backbone interact. energy: -0.551 local terms energy: -111.428153 where: bonds (distance) C4'-P energy: -22.619 bonds (distance) P-C4' energy: -28.889 flat angles C4'-P-C4' energy: -21.820 flat angles P-C4'-P energy: -18.134 tors. eta vs tors. theta energy: -19.966 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 637 Temperature: 1.150000 Total energy: -364.834428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.834428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.875978 (E_RNA) where: Base-Base interactions energy: -252.262 where: short stacking energy: -97.479 Base-Backbone interact. energy: -0.057 local terms energy: -112.556894 where: bonds (distance) C4'-P energy: -18.734 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -27.337 flat angles P-C4'-P energy: -16.434 tors. eta vs tors. theta energy: -24.764 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 637 Temperature: 1.200000 Total energy: -311.486906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.486906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.187241 (E_RNA) where: Base-Base interactions energy: -214.275 where: short stacking energy: -86.915 Base-Backbone interact. energy: -0.884 local terms energy: -106.028082 where: bonds (distance) C4'-P energy: -26.282 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -25.876 flat angles P-C4'-P energy: -11.112 tors. eta vs tors. theta energy: -14.849 Dist. restrs. and SS energy: 9.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 637 Temperature: 1.250000 Total energy: -321.453797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.453797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.752887 (E_RNA) where: Base-Base interactions energy: -221.690 where: short stacking energy: -87.330 Base-Backbone interact. energy: -0.462 local terms energy: -99.600192 where: bonds (distance) C4'-P energy: -22.278 bonds (distance) P-C4' energy: -27.635 flat angles C4'-P-C4' energy: -23.453 flat angles P-C4'-P energy: -9.433 tors. eta vs tors. theta energy: -16.802 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 637 Temperature: 1.300000 Total energy: -311.928692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.928692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.170405 (E_RNA) where: Base-Base interactions energy: -222.161 where: short stacking energy: -87.855 Base-Backbone interact. energy: -0.704 local terms energy: -89.729746 where: bonds (distance) C4'-P energy: -15.013 bonds (distance) P-C4' energy: -24.019 flat angles C4'-P-C4' energy: -22.118 flat angles P-C4'-P energy: -13.732 tors. eta vs tors. theta energy: -14.848 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 637 Temperature: 1.350000 Total energy: -291.629080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.629080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.804769 (E_RNA) where: Base-Base interactions energy: -202.416 where: short stacking energy: -75.647 Base-Backbone interact. energy: -0.563 local terms energy: -88.825617 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -17.223 flat angles C4'-P-C4' energy: -17.164 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -14.630 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 638 Temperature: 0.900000 Total energy: -403.195732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.195732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.657627 (E_RNA) where: Base-Base interactions energy: -271.263 where: short stacking energy: -120.542 Base-Backbone interact. energy: -1.305 local terms energy: -131.089641 where: bonds (distance) C4'-P energy: -27.422 bonds (distance) P-C4' energy: -30.448 flat angles C4'-P-C4' energy: -26.811 flat angles P-C4'-P energy: -14.049 tors. eta vs tors. theta energy: -32.359 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 638 Temperature: 0.950000 Total energy: -389.206092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.206092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.402085 (E_RNA) where: Base-Base interactions energy: -263.480 where: short stacking energy: -116.613 Base-Backbone interact. energy: -0.381 local terms energy: -125.540535 where: bonds (distance) C4'-P energy: -27.883 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -25.357 flat angles P-C4'-P energy: -19.104 tors. eta vs tors. theta energy: -27.780 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 638 Temperature: 1.000000 Total energy: -360.595099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.595099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.835567 (E_RNA) where: Base-Base interactions energy: -251.340 where: short stacking energy: -101.280 Base-Backbone interact. energy: -0.368 local terms energy: -109.128093 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -26.310 flat angles P-C4'-P energy: -14.371 tors. eta vs tors. theta energy: -19.880 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 638 Temperature: 1.050000 Total energy: -356.272468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.272468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.332136 (E_RNA) where: Base-Base interactions energy: -251.388 where: short stacking energy: -99.431 Base-Backbone interact. energy: -0.975 local terms energy: -103.969039 where: bonds (distance) C4'-P energy: -17.299 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -22.845 flat angles P-C4'-P energy: -15.135 tors. eta vs tors. theta energy: -21.925 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 638 Temperature: 1.100000 Total energy: -371.425498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.425498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.834318 (E_RNA) where: Base-Base interactions energy: -253.628 where: short stacking energy: -113.356 Base-Backbone interact. energy: -1.478 local terms energy: -116.728236 where: bonds (distance) C4'-P energy: -20.390 bonds (distance) P-C4' energy: -21.005 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -14.195 tors. eta vs tors. theta energy: -29.316 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 638 Temperature: 1.150000 Total energy: -318.528894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.528894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.685473 (E_RNA) where: Base-Base interactions energy: -219.948 where: short stacking energy: -96.601 Base-Backbone interact. energy: -1.407 local terms energy: -97.330512 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -20.900 flat angles C4'-P-C4' energy: -24.087 flat angles P-C4'-P energy: -8.986 tors. eta vs tors. theta energy: -18.700 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 638 Temperature: 1.200000 Total energy: -312.911285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.911285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.991952 (E_RNA) where: Base-Base interactions energy: -218.933 where: short stacking energy: -84.806 Base-Backbone interact. energy: 0.205 local terms energy: -94.263918 where: bonds (distance) C4'-P energy: -20.701 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -21.989 flat angles P-C4'-P energy: -10.111 tors. eta vs tors. theta energy: -16.733 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 638 Temperature: 1.250000 Total energy: -279.549794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.549794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.684709 (E_RNA) where: Base-Base interactions energy: -196.398 where: short stacking energy: -80.627 Base-Backbone interact. energy: -0.786 local terms energy: -91.500744 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -20.450 flat angles C4'-P-C4' energy: -17.795 flat angles P-C4'-P energy: -18.574 tors. eta vs tors. theta energy: -12.358 Dist. restrs. and SS energy: 9.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 638 Temperature: 1.300000 Total energy: -304.576284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.576284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.732550 (E_RNA) where: Base-Base interactions energy: -216.472 where: short stacking energy: -91.081 Base-Backbone interact. energy: -0.247 local terms energy: -88.013616 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -14.631 flat angles C4'-P-C4' energy: -17.957 flat angles P-C4'-P energy: -11.475 tors. eta vs tors. theta energy: -18.716 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 638 Temperature: 1.350000 Total energy: -292.354083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.354083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.375365 (E_RNA) where: Base-Base interactions energy: -204.348 where: short stacking energy: -85.147 Base-Backbone interact. energy: -1.252 local terms energy: -88.125994 where: bonds (distance) C4'-P energy: -8.176 bonds (distance) P-C4' energy: -20.453 flat angles C4'-P-C4' energy: -19.703 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -20.653 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 639 Temperature: 0.900000 Total energy: -412.003945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.003945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.018331 (E_RNA) where: Base-Base interactions energy: -279.593 where: short stacking energy: -125.050 Base-Backbone interact. energy: -1.392 local terms energy: -131.033122 where: bonds (distance) C4'-P energy: -25.131 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -23.148 flat angles P-C4'-P energy: -18.523 tors. eta vs tors. theta energy: -35.164 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 639 Temperature: 0.950000 Total energy: -385.126672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.126672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.132400 (E_RNA) where: Base-Base interactions energy: -266.330 where: short stacking energy: -112.641 Base-Backbone interact. energy: -0.513 local terms energy: -118.289278 where: bonds (distance) C4'-P energy: -26.787 bonds (distance) P-C4' energy: -18.126 flat angles C4'-P-C4' energy: -24.095 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: -31.943 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 639 Temperature: 1.000000 Total energy: -371.228061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.228061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.463487 (E_RNA) where: Base-Base interactions energy: -252.450 where: short stacking energy: -112.707 Base-Backbone interact. energy: 0.909 local terms energy: -119.922411 where: bonds (distance) C4'-P energy: -19.775 bonds (distance) P-C4' energy: -29.842 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -15.693 tors. eta vs tors. theta energy: -26.093 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 639 Temperature: 1.050000 Total energy: -400.626000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.626000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.650682 (E_RNA) where: Base-Base interactions energy: -286.339 where: short stacking energy: -117.870 Base-Backbone interact. energy: -1.836 local terms energy: -112.475563 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -25.292 flat angles C4'-P-C4' energy: -26.155 flat angles P-C4'-P energy: -9.486 tors. eta vs tors. theta energy: -29.604 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 639 Temperature: 1.100000 Total energy: -347.841574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.841574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.992813 (E_RNA) where: Base-Base interactions energy: -246.515 where: short stacking energy: -92.977 Base-Backbone interact. energy: -3.427 local terms energy: -98.050474 where: bonds (distance) C4'-P energy: -16.109 bonds (distance) P-C4' energy: -20.378 flat angles C4'-P-C4' energy: -26.746 flat angles P-C4'-P energy: -14.633 tors. eta vs tors. theta energy: -20.184 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 639 Temperature: 1.150000 Total energy: -309.670637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.670637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.189986 (E_RNA) where: Base-Base interactions energy: -216.024 where: short stacking energy: -88.408 Base-Backbone interact. energy: -1.343 local terms energy: -92.823120 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -17.376 flat angles C4'-P-C4' energy: -22.715 flat angles P-C4'-P energy: -8.015 tors. eta vs tors. theta energy: -21.789 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 639 Temperature: 1.200000 Total energy: -302.467888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.467888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.822301 (E_RNA) where: Base-Base interactions energy: -208.694 where: short stacking energy: -77.352 Base-Backbone interact. energy: -1.079 local terms energy: -93.049776 where: bonds (distance) C4'-P energy: -27.412 bonds (distance) P-C4' energy: -17.067 flat angles C4'-P-C4' energy: -26.501 flat angles P-C4'-P energy: -6.096 tors. eta vs tors. theta energy: -15.974 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 639 Temperature: 1.250000 Total energy: -325.492720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.492720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.634916 (E_RNA) where: Base-Base interactions energy: -221.989 where: short stacking energy: -84.503 Base-Backbone interact. energy: 2.527 local terms energy: -106.172143 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -23.716 flat angles C4'-P-C4' energy: -22.081 flat angles P-C4'-P energy: -14.669 tors. eta vs tors. theta energy: -20.599 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 639 Temperature: 1.300000 Total energy: -245.906920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.906920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.228759 (E_RNA) where: Base-Base interactions energy: -176.925 where: short stacking energy: -74.230 Base-Backbone interact. energy: 0.364 local terms energy: -79.667550 where: bonds (distance) C4'-P energy: -19.656 bonds (distance) P-C4' energy: -25.369 flat angles C4'-P-C4' energy: -14.985 flat angles P-C4'-P energy: -5.970 tors. eta vs tors. theta energy: -13.688 Dist. restrs. and SS energy: 10.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 639 Temperature: 1.350000 Total energy: -291.223426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.223426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.731412 (E_RNA) where: Base-Base interactions energy: -200.141 where: short stacking energy: -75.821 Base-Backbone interact. energy: -0.695 local terms energy: -96.494040 where: bonds (distance) C4'-P energy: -18.557 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -21.768 flat angles P-C4'-P energy: -15.265 tors. eta vs tors. theta energy: -15.822 Dist. restrs. and SS energy: 5.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 640 Temperature: 0.900000 Total energy: -404.500520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.500520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.605759 (E_RNA) where: Base-Base interactions energy: -284.712 where: short stacking energy: -123.831 Base-Backbone interact. energy: -1.295 local terms energy: -118.598430 where: bonds (distance) C4'-P energy: -20.886 bonds (distance) P-C4' energy: -24.520 flat angles C4'-P-C4' energy: -25.116 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -29.925 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 640 Temperature: 0.950000 Total energy: -395.665685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.665685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.757315 (E_RNA) where: Base-Base interactions energy: -268.798 where: short stacking energy: -113.875 Base-Backbone interact. energy: -0.060 local terms energy: -126.899203 where: bonds (distance) C4'-P energy: -23.785 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -26.582 flat angles P-C4'-P energy: -18.816 tors. eta vs tors. theta energy: -30.148 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 640 Temperature: 1.000000 Total energy: -402.801770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.801770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.971230 (E_RNA) where: Base-Base interactions energy: -279.603 where: short stacking energy: -118.832 Base-Backbone interact. energy: -2.223 local terms energy: -121.145241 where: bonds (distance) C4'-P energy: -19.632 bonds (distance) P-C4' energy: -29.521 flat angles C4'-P-C4' energy: -25.978 flat angles P-C4'-P energy: -17.814 tors. eta vs tors. theta energy: -28.201 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 640 Temperature: 1.050000 Total energy: -348.863001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.863001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.911747 (E_RNA) where: Base-Base interactions energy: -243.107 where: short stacking energy: -98.116 Base-Backbone interact. energy: -0.565 local terms energy: -105.239800 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -23.593 flat angles C4'-P-C4' energy: -24.794 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -18.368 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 640 Temperature: 1.100000 Total energy: -360.754366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.754366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.854804 (E_RNA) where: Base-Base interactions energy: -251.207 where: short stacking energy: -100.870 Base-Backbone interact. energy: 1.309 local terms energy: -110.956814 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -26.062 flat angles C4'-P-C4' energy: -25.984 flat angles P-C4'-P energy: -10.408 tors. eta vs tors. theta energy: -24.711 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 640 Temperature: 1.150000 Total energy: -325.289477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.289477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.339324 (E_RNA) where: Base-Base interactions energy: -228.697 where: short stacking energy: -86.385 Base-Backbone interact. energy: -1.286 local terms energy: -95.356693 where: bonds (distance) C4'-P energy: -18.731 bonds (distance) P-C4' energy: -23.495 flat angles C4'-P-C4' energy: -18.846 flat angles P-C4'-P energy: -12.744 tors. eta vs tors. theta energy: -21.540 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 640 Temperature: 1.200000 Total energy: -313.119416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.119416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.250283 (E_RNA) where: Base-Base interactions energy: -220.495 where: short stacking energy: -86.395 Base-Backbone interact. energy: 1.959 local terms energy: -94.714407 where: bonds (distance) C4'-P energy: -21.944 bonds (distance) P-C4' energy: -23.756 flat angles C4'-P-C4' energy: -20.519 flat angles P-C4'-P energy: -13.022 tors. eta vs tors. theta energy: -15.474 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 640 Temperature: 1.250000 Total energy: -318.050925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.050925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.462869 (E_RNA) where: Base-Base interactions energy: -207.568 where: short stacking energy: -85.379 Base-Backbone interact. energy: -0.153 local terms energy: -110.742182 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -26.269 flat angles P-C4'-P energy: -12.684 tors. eta vs tors. theta energy: -21.143 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 640 Temperature: 1.300000 Total energy: -294.955603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.955603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.104357 (E_RNA) where: Base-Base interactions energy: -199.961 where: short stacking energy: -76.004 Base-Backbone interact. energy: -1.107 local terms energy: -94.036324 where: bonds (distance) C4'-P energy: -15.078 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -25.428 flat angles P-C4'-P energy: -14.275 tors. eta vs tors. theta energy: -13.274 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 640 Temperature: 1.350000 Total energy: -256.315162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.315162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.400945 (E_RNA) where: Base-Base interactions energy: -187.290 where: short stacking energy: -65.509 Base-Backbone interact. energy: 1.574 local terms energy: -87.684732 where: bonds (distance) C4'-P energy: -19.881 bonds (distance) P-C4' energy: -25.040 flat angles C4'-P-C4' energy: -17.661 flat angles P-C4'-P energy: -16.731 tors. eta vs tors. theta energy: -8.370 Dist. restrs. and SS energy: 17.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 641 Temperature: 0.900000 Total energy: -389.971790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.971790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.223899 (E_RNA) where: Base-Base interactions energy: -267.869 where: short stacking energy: -115.912 Base-Backbone interact. energy: -2.120 local terms energy: -120.234409 where: bonds (distance) C4'-P energy: -22.966 bonds (distance) P-C4' energy: -23.792 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -13.778 tors. eta vs tors. theta energy: -30.458 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 641 Temperature: 0.950000 Total energy: -411.714614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.714614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.755938 (E_RNA) where: Base-Base interactions energy: -289.638 where: short stacking energy: -127.825 Base-Backbone interact. energy: -1.078 local terms energy: -121.040330 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -18.267 flat angles C4'-P-C4' energy: -24.591 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -31.083 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 641 Temperature: 1.000000 Total energy: -382.975953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.975953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.167118 (E_RNA) where: Base-Base interactions energy: -269.092 where: short stacking energy: -101.969 Base-Backbone interact. energy: -0.943 local terms energy: -113.132201 where: bonds (distance) C4'-P energy: -22.088 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -25.527 flat angles P-C4'-P energy: -13.343 tors. eta vs tors. theta energy: -28.502 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 641 Temperature: 1.050000 Total energy: -381.035764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.035764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.150467 (E_RNA) where: Base-Base interactions energy: -260.375 where: short stacking energy: -111.299 Base-Backbone interact. energy: -2.863 local terms energy: -117.912713 where: bonds (distance) C4'-P energy: -21.454 bonds (distance) P-C4' energy: -21.967 flat angles C4'-P-C4' energy: -29.224 flat angles P-C4'-P energy: -15.220 tors. eta vs tors. theta energy: -30.048 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 641 Temperature: 1.100000 Total energy: -341.081185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.081185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.294809 (E_RNA) where: Base-Base interactions energy: -229.678 where: short stacking energy: -96.664 Base-Backbone interact. energy: -0.525 local terms energy: -111.092502 where: bonds (distance) C4'-P energy: -24.564 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -22.289 flat angles P-C4'-P energy: -12.297 tors. eta vs tors. theta energy: -23.603 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 641 Temperature: 1.150000 Total energy: -311.069403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.069403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.383089 (E_RNA) where: Base-Base interactions energy: -216.599 where: short stacking energy: -85.750 Base-Backbone interact. energy: -0.478 local terms energy: -94.305767 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -21.147 flat angles C4'-P-C4' energy: -22.335 flat angles P-C4'-P energy: -9.387 tors. eta vs tors. theta energy: -15.348 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 641 Temperature: 1.200000 Total energy: -316.903750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.903750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.031282 (E_RNA) where: Base-Base interactions energy: -213.245 where: short stacking energy: -82.290 Base-Backbone interact. energy: -1.558 local terms energy: -102.228084 where: bonds (distance) C4'-P energy: -25.793 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -19.441 flat angles P-C4'-P energy: -14.115 tors. eta vs tors. theta energy: -15.005 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 641 Temperature: 1.250000 Total energy: -302.282790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.282790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.356079 (E_RNA) where: Base-Base interactions energy: -209.289 where: short stacking energy: -77.958 Base-Backbone interact. energy: -0.326 local terms energy: -93.025955 where: bonds (distance) C4'-P energy: -27.338 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -13.748 flat angles P-C4'-P energy: -14.335 tors. eta vs tors. theta energy: -16.750 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 641 Temperature: 1.300000 Total energy: -312.826250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.826250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.202522 (E_RNA) where: Base-Base interactions energy: -218.509 where: short stacking energy: -96.843 Base-Backbone interact. energy: -0.727 local terms energy: -93.966492 where: bonds (distance) C4'-P energy: -19.258 bonds (distance) P-C4' energy: -20.612 flat angles C4'-P-C4' energy: -22.514 flat angles P-C4'-P energy: -13.318 tors. eta vs tors. theta energy: -18.265 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 641 Temperature: 1.350000 Total energy: -272.191135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.191135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.847459 (E_RNA) where: Base-Base interactions energy: -188.908 where: short stacking energy: -75.889 Base-Backbone interact. energy: 0.052 local terms energy: -92.992056 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -24.123 flat angles C4'-P-C4' energy: -17.820 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -11.740 Dist. restrs. and SS energy: 9.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 642 Temperature: 0.900000 Total energy: -409.659411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.659411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.920905 (E_RNA) where: Base-Base interactions energy: -278.395 where: short stacking energy: -123.730 Base-Backbone interact. energy: 1.748 local terms energy: -133.274463 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -28.284 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: -34.665 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 642 Temperature: 0.950000 Total energy: -391.887561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.887561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.014920 (E_RNA) where: Base-Base interactions energy: -270.823 where: short stacking energy: -115.231 Base-Backbone interact. energy: -0.742 local terms energy: -120.449680 where: bonds (distance) C4'-P energy: -28.095 bonds (distance) P-C4' energy: -22.836 flat angles C4'-P-C4' energy: -25.994 flat angles P-C4'-P energy: -14.888 tors. eta vs tors. theta energy: -28.636 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 642 Temperature: 1.000000 Total energy: -373.517466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.517466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.618409 (E_RNA) where: Base-Base interactions energy: -252.989 where: short stacking energy: -105.010 Base-Backbone interact. energy: -0.739 local terms energy: -119.890397 where: bonds (distance) C4'-P energy: -23.197 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -27.286 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -21.424 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 642 Temperature: 1.050000 Total energy: -370.238587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.238587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.352537 (E_RNA) where: Base-Base interactions energy: -266.827 where: short stacking energy: -110.505 Base-Backbone interact. energy: -1.733 local terms energy: -101.792562 where: bonds (distance) C4'-P energy: -16.474 bonds (distance) P-C4' energy: -16.839 flat angles C4'-P-C4' energy: -23.345 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -26.793 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 642 Temperature: 1.100000 Total energy: -326.101864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.101864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.333548 (E_RNA) where: Base-Base interactions energy: -222.080 where: short stacking energy: -90.071 Base-Backbone interact. energy: 1.192 local terms energy: -105.446018 where: bonds (distance) C4'-P energy: -29.754 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -18.315 flat angles P-C4'-P energy: -13.600 tors. eta vs tors. theta energy: -19.681 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 642 Temperature: 1.150000 Total energy: -355.230372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.230372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.365745 (E_RNA) where: Base-Base interactions energy: -244.046 where: short stacking energy: -100.899 Base-Backbone interact. energy: -0.655 local terms energy: -110.664397 where: bonds (distance) C4'-P energy: -27.404 bonds (distance) P-C4' energy: -22.193 flat angles C4'-P-C4' energy: -24.241 flat angles P-C4'-P energy: -14.401 tors. eta vs tors. theta energy: -22.425 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 642 Temperature: 1.200000 Total energy: -308.929833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.929833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.087366 (E_RNA) where: Base-Base interactions energy: -212.574 where: short stacking energy: -85.101 Base-Backbone interact. energy: -0.153 local terms energy: -96.360668 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -17.063 flat angles P-C4'-P energy: -12.069 tors. eta vs tors. theta energy: -22.105 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 642 Temperature: 1.250000 Total energy: -303.906488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.906488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.290317 (E_RNA) where: Base-Base interactions energy: -220.169 where: short stacking energy: -85.182 Base-Backbone interact. energy: -0.615 local terms energy: -83.505526 where: bonds (distance) C4'-P energy: -17.104 bonds (distance) P-C4' energy: -20.632 flat angles C4'-P-C4' energy: -20.872 flat angles P-C4'-P energy: -11.136 tors. eta vs tors. theta energy: -13.762 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 642 Temperature: 1.300000 Total energy: -265.053782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.053782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.080892 (E_RNA) where: Base-Base interactions energy: -195.771 where: short stacking energy: -74.233 Base-Backbone interact. energy: -1.296 local terms energy: -79.013877 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -16.016 flat angles C4'-P-C4' energy: -15.368 flat angles P-C4'-P energy: -12.151 tors. eta vs tors. theta energy: -13.825 Dist. restrs. and SS energy: 11.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 642 Temperature: 1.350000 Total energy: -300.001886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.001886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.003840 (E_RNA) where: Base-Base interactions energy: -213.612 where: short stacking energy: -84.139 Base-Backbone interact. energy: -0.614 local terms energy: -85.778227 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -20.167 flat angles C4'-P-C4' energy: -15.440 flat angles P-C4'-P energy: -9.890 tors. eta vs tors. theta energy: -16.089 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 643 Temperature: 0.900000 Total energy: -408.188515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.188515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.376833 (E_RNA) where: Base-Base interactions energy: -275.611 where: short stacking energy: -117.529 Base-Backbone interact. energy: -0.974 local terms energy: -131.792299 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -19.472 tors. eta vs tors. theta energy: -32.157 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 643 Temperature: 0.950000 Total energy: -393.312143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.312143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.583275 (E_RNA) where: Base-Base interactions energy: -263.910 where: short stacking energy: -116.852 Base-Backbone interact. energy: -0.508 local terms energy: -129.164786 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -26.264 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -27.727 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 643 Temperature: 1.000000 Total energy: -374.010041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.010041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.330176 (E_RNA) where: Base-Base interactions energy: -255.151 where: short stacking energy: -102.175 Base-Backbone interact. energy: -1.029 local terms energy: -118.149703 where: bonds (distance) C4'-P energy: -22.978 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -27.070 flat angles P-C4'-P energy: -16.608 tors. eta vs tors. theta energy: -23.382 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 643 Temperature: 1.050000 Total energy: -389.109477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.109477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.197110 (E_RNA) where: Base-Base interactions energy: -281.927 where: short stacking energy: -122.222 Base-Backbone interact. energy: -1.607 local terms energy: -105.662526 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -21.644 flat angles C4'-P-C4' energy: -20.107 flat angles P-C4'-P energy: -12.819 tors. eta vs tors. theta energy: -26.943 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 643 Temperature: 1.100000 Total energy: -334.490253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.490253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.567927 (E_RNA) where: Base-Base interactions energy: -227.942 where: short stacking energy: -95.680 Base-Backbone interact. energy: -0.078 local terms energy: -106.547896 where: bonds (distance) C4'-P energy: -19.094 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -21.527 flat angles P-C4'-P energy: -15.700 tors. eta vs tors. theta energy: -23.282 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 643 Temperature: 1.150000 Total energy: -378.956049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.956049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.133644 (E_RNA) where: Base-Base interactions energy: -254.410 where: short stacking energy: -113.033 Base-Backbone interact. energy: -0.133 local terms energy: -124.590487 where: bonds (distance) C4'-P energy: -24.788 bonds (distance) P-C4' energy: -26.360 flat angles C4'-P-C4' energy: -21.916 flat angles P-C4'-P energy: -20.014 tors. eta vs tors. theta energy: -31.513 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 643 Temperature: 1.200000 Total energy: -317.023672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.023672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.057555 (E_RNA) where: Base-Base interactions energy: -220.526 where: short stacking energy: -81.817 Base-Backbone interact. energy: -0.760 local terms energy: -95.989225 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -23.365 flat angles C4'-P-C4' energy: -19.624 flat angles P-C4'-P energy: -14.540 tors. eta vs tors. theta energy: -13.019 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 643 Temperature: 1.250000 Total energy: -329.160685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.160685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.351479 (E_RNA) where: Base-Base interactions energy: -224.213 where: short stacking energy: -92.470 Base-Backbone interact. energy: 0.163 local terms energy: -105.301794 where: bonds (distance) C4'-P energy: -21.897 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -26.094 flat angles P-C4'-P energy: -10.721 tors. eta vs tors. theta energy: -20.279 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 643 Temperature: 1.300000 Total energy: -257.025970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.025970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.425328 (E_RNA) where: Base-Base interactions energy: -179.147 where: short stacking energy: -69.010 Base-Backbone interact. energy: -1.050 local terms energy: -87.228798 where: bonds (distance) C4'-P energy: -17.410 bonds (distance) P-C4' energy: -27.479 flat angles C4'-P-C4' energy: -17.501 flat angles P-C4'-P energy: -13.463 tors. eta vs tors. theta energy: -11.376 Dist. restrs. and SS energy: 10.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 643 Temperature: 1.350000 Total energy: -298.456973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.456973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.763997 (E_RNA) where: Base-Base interactions energy: -212.890 where: short stacking energy: -87.243 Base-Backbone interact. energy: -0.168 local terms energy: -85.705613 where: bonds (distance) C4'-P energy: -11.953 bonds (distance) P-C4' energy: -17.098 flat angles C4'-P-C4' energy: -24.534 flat angles P-C4'-P energy: -10.609 tors. eta vs tors. theta energy: -21.511 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 644 Temperature: 0.900000 Total energy: -410.046027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.046027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.126506 (E_RNA) where: Base-Base interactions energy: -282.018 where: short stacking energy: -127.608 Base-Backbone interact. energy: -1.232 local terms energy: -126.876144 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -22.592 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -34.535 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 644 Temperature: 0.950000 Total energy: -387.959960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.959960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.042659 (E_RNA) where: Base-Base interactions energy: -264.086 where: short stacking energy: -110.390 Base-Backbone interact. energy: -1.265 local terms energy: -122.691319 where: bonds (distance) C4'-P energy: -15.207 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -28.078 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -30.058 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 644 Temperature: 1.000000 Total energy: -372.335942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.335942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.537493 (E_RNA) where: Base-Base interactions energy: -252.712 where: short stacking energy: -91.154 Base-Backbone interact. energy: -1.120 local terms energy: -118.705423 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -21.365 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -23.505 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 644 Temperature: 1.050000 Total energy: -390.379495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.379495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.806071 (E_RNA) where: Base-Base interactions energy: -269.226 where: short stacking energy: -117.253 Base-Backbone interact. energy: 0.264 local terms energy: -121.844029 where: bonds (distance) C4'-P energy: -26.356 bonds (distance) P-C4' energy: -15.561 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -31.517 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 644 Temperature: 1.100000 Total energy: -366.642252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.642252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.936528 (E_RNA) where: Base-Base interactions energy: -244.062 where: short stacking energy: -104.862 Base-Backbone interact. energy: -0.154 local terms energy: -122.720158 where: bonds (distance) C4'-P energy: -22.485 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -18.762 tors. eta vs tors. theta energy: -24.093 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 644 Temperature: 1.150000 Total energy: -337.708335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.708335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.930135 (E_RNA) where: Base-Base interactions energy: -229.473 where: short stacking energy: -98.843 Base-Backbone interact. energy: 0.365 local terms energy: -108.822090 where: bonds (distance) C4'-P energy: -23.471 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -16.409 flat angles P-C4'-P energy: -16.587 tors. eta vs tors. theta energy: -24.455 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 644 Temperature: 1.200000 Total energy: -327.971763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.971763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.105295 (E_RNA) where: Base-Base interactions energy: -227.709 where: short stacking energy: -83.247 Base-Backbone interact. energy: -0.335 local terms energy: -100.060931 where: bonds (distance) C4'-P energy: -20.630 bonds (distance) P-C4' energy: -21.399 flat angles C4'-P-C4' energy: -23.578 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -14.857 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 644 Temperature: 1.250000 Total energy: -287.605437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.605437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.909967 (E_RNA) where: Base-Base interactions energy: -190.782 where: short stacking energy: -73.366 Base-Backbone interact. energy: 2.255 local terms energy: -101.613665 where: bonds (distance) C4'-P energy: -21.935 bonds (distance) P-C4' energy: -19.970 flat angles C4'-P-C4' energy: -23.044 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -16.242 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.230 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 644 Temperature: 1.300000 Total energy: -318.566746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.566746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.758399 (E_RNA) where: Base-Base interactions energy: -215.134 where: short stacking energy: -83.640 Base-Backbone interact. energy: -1.345 local terms energy: -102.279904 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -23.048 flat angles C4'-P-C4' energy: -21.014 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -17.563 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 644 Temperature: 1.350000 Total energy: -276.804690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.804690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.864299 (E_RNA) where: Base-Base interactions energy: -195.491 where: short stacking energy: -78.008 Base-Backbone interact. energy: -1.677 local terms energy: -93.696304 where: bonds (distance) C4'-P energy: -20.162 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -23.748 flat angles P-C4'-P energy: -9.342 tors. eta vs tors. theta energy: -13.873 Dist. restrs. and SS energy: 14.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 645 Temperature: 0.900000 Total energy: -431.273307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.273307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.391203 (E_RNA) where: Base-Base interactions energy: -294.139 where: short stacking energy: -129.015 Base-Backbone interact. energy: -1.178 local terms energy: -136.074740 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -28.463 flat angles C4'-P-C4' energy: -26.550 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -38.713 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 645 Temperature: 0.950000 Total energy: -393.210510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.210510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.353617 (E_RNA) where: Base-Base interactions energy: -270.464 where: short stacking energy: -121.728 Base-Backbone interact. energy: -0.725 local terms energy: -122.164108 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -17.015 tors. eta vs tors. theta energy: -25.823 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 645 Temperature: 1.000000 Total energy: -382.590019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.590019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.743807 (E_RNA) where: Base-Base interactions energy: -274.764 where: short stacking energy: -108.101 Base-Backbone interact. energy: -2.815 local terms energy: -105.164918 where: bonds (distance) C4'-P energy: -16.412 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -22.247 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -19.060 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 645 Temperature: 1.050000 Total energy: -387.352401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.352401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.795539 (E_RNA) where: Base-Base interactions energy: -267.167 where: short stacking energy: -119.429 Base-Backbone interact. energy: -0.111 local terms energy: -120.517816 where: bonds (distance) C4'-P energy: -22.307 bonds (distance) P-C4' energy: -20.158 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -17.222 tors. eta vs tors. theta energy: -31.638 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 645 Temperature: 1.100000 Total energy: -340.058511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.058511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.263796 (E_RNA) where: Base-Base interactions energy: -233.433 where: short stacking energy: -99.363 Base-Backbone interact. energy: -0.550 local terms energy: -106.281222 where: bonds (distance) C4'-P energy: -26.754 bonds (distance) P-C4' energy: -18.857 flat angles C4'-P-C4' energy: -24.271 flat angles P-C4'-P energy: -16.425 tors. eta vs tors. theta energy: -19.974 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 645 Temperature: 1.150000 Total energy: -350.194167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.194167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.441938 (E_RNA) where: Base-Base interactions energy: -244.527 where: short stacking energy: -97.414 Base-Backbone interact. energy: -0.594 local terms energy: -105.321486 where: bonds (distance) C4'-P energy: -18.354 bonds (distance) P-C4' energy: -27.243 flat angles C4'-P-C4' energy: -22.311 flat angles P-C4'-P energy: -13.902 tors. eta vs tors. theta energy: -23.512 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 645 Temperature: 1.200000 Total energy: -314.987066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.987066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.365790 (E_RNA) where: Base-Base interactions energy: -207.485 where: short stacking energy: -89.631 Base-Backbone interact. energy: -0.781 local terms energy: -107.099866 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -25.586 flat angles C4'-P-C4' energy: -24.108 flat angles P-C4'-P energy: -10.542 tors. eta vs tors. theta energy: -21.613 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 645 Temperature: 1.250000 Total energy: -314.391382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.391382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.484653 (E_RNA) where: Base-Base interactions energy: -213.542 where: short stacking energy: -81.934 Base-Backbone interact. energy: 0.842 local terms energy: -101.784888 where: bonds (distance) C4'-P energy: -25.296 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -19.246 flat angles P-C4'-P energy: -13.670 tors. eta vs tors. theta energy: -16.219 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 645 Temperature: 1.300000 Total energy: -300.973347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.973347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.164105 (E_RNA) where: Base-Base interactions energy: -202.088 where: short stacking energy: -75.577 Base-Backbone interact. energy: -1.229 local terms energy: -98.011075 where: bonds (distance) C4'-P energy: -21.947 bonds (distance) P-C4' energy: -23.731 flat angles C4'-P-C4' energy: -22.958 flat angles P-C4'-P energy: -13.070 tors. eta vs tors. theta energy: -16.305 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 645 Temperature: 1.350000 Total energy: -273.160066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.160066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.306873 (E_RNA) where: Base-Base interactions energy: -208.572 where: short stacking energy: -89.743 Base-Backbone interact. energy: 0.951 local terms energy: -77.685554 where: bonds (distance) C4'-P energy: -17.338 bonds (distance) P-C4' energy: -13.089 flat angles C4'-P-C4' energy: -18.719 flat angles P-C4'-P energy: -10.711 tors. eta vs tors. theta energy: -17.828 Dist. restrs. and SS energy: 12.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 646 Temperature: 0.900000 Total energy: -425.599570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.599570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.741743 (E_RNA) where: Base-Base interactions energy: -290.321 where: short stacking energy: -127.776 Base-Backbone interact. energy: -2.104 local terms energy: -133.316702 where: bonds (distance) C4'-P energy: -29.093 bonds (distance) P-C4' energy: -21.148 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -35.076 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 646 Temperature: 0.950000 Total energy: -400.881736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.881736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.110106 (E_RNA) where: Base-Base interactions energy: -272.751 where: short stacking energy: -114.425 Base-Backbone interact. energy: -0.709 local terms energy: -127.650000 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -24.851 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -29.002 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 646 Temperature: 1.000000 Total energy: -378.207838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.207838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.419641 (E_RNA) where: Base-Base interactions energy: -260.098 where: short stacking energy: -103.285 Base-Backbone interact. energy: -0.263 local terms energy: -118.058781 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -25.296 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -18.817 tors. eta vs tors. theta energy: -22.875 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 646 Temperature: 1.050000 Total energy: -379.047982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.047982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.274434 (E_RNA) where: Base-Base interactions energy: -257.263 where: short stacking energy: -105.790 Base-Backbone interact. energy: -1.319 local terms energy: -120.693014 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -26.947 flat angles C4'-P-C4' energy: -22.151 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -27.374 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 646 Temperature: 1.100000 Total energy: -346.177132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.177132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.413595 (E_RNA) where: Base-Base interactions energy: -232.566 where: short stacking energy: -88.520 Base-Backbone interact. energy: -0.674 local terms energy: -113.173913 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -22.028 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -23.917 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 646 Temperature: 1.150000 Total energy: -352.215503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.215503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.320906 (E_RNA) where: Base-Base interactions energy: -242.134 where: short stacking energy: -99.552 Base-Backbone interact. energy: -0.377 local terms energy: -109.810024 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -24.615 flat angles P-C4'-P energy: -17.598 tors. eta vs tors. theta energy: -19.287 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 646 Temperature: 1.200000 Total energy: -330.194305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.194305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.339910 (E_RNA) where: Base-Base interactions energy: -223.737 where: short stacking energy: -94.803 Base-Backbone interact. energy: 0.095 local terms energy: -106.698268 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -23.086 flat angles C4'-P-C4' energy: -26.878 flat angles P-C4'-P energy: -15.688 tors. eta vs tors. theta energy: -17.840 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 646 Temperature: 1.250000 Total energy: -322.841431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.841431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.258434 (E_RNA) where: Base-Base interactions energy: -216.100 where: short stacking energy: -94.075 Base-Backbone interact. energy: -0.253 local terms energy: -106.905211 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -24.577 flat angles C4'-P-C4' energy: -17.749 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -19.108 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 646 Temperature: 1.300000 Total energy: -269.992572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.992572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.793627 (E_RNA) where: Base-Base interactions energy: -193.763 where: short stacking energy: -69.703 Base-Backbone interact. energy: -1.125 local terms energy: -81.905474 where: bonds (distance) C4'-P energy: -18.245 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -16.558 flat angles P-C4'-P energy: -7.357 tors. eta vs tors. theta energy: -13.703 Dist. restrs. and SS energy: 6.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 646 Temperature: 1.350000 Total energy: -295.454854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.454854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.841383 (E_RNA) where: Base-Base interactions energy: -202.104 where: short stacking energy: -82.445 Base-Backbone interact. energy: -0.995 local terms energy: -92.934131 where: bonds (distance) C4'-P energy: -20.473 bonds (distance) P-C4' energy: -18.911 flat angles C4'-P-C4' energy: -23.883 flat angles P-C4'-P energy: -13.667 tors. eta vs tors. theta energy: -16.000 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 647 Temperature: 0.900000 Total energy: -402.015313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.015313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.272279 (E_RNA) where: Base-Base interactions energy: -275.500 where: short stacking energy: -118.455 Base-Backbone interact. energy: -1.554 local terms energy: -125.219078 where: bonds (distance) C4'-P energy: -25.611 bonds (distance) P-C4' energy: -23.031 flat angles C4'-P-C4' energy: -25.637 flat angles P-C4'-P energy: -16.242 tors. eta vs tors. theta energy: -34.698 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 647 Temperature: 0.950000 Total energy: -389.863121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.863121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.415239 (E_RNA) where: Base-Base interactions energy: -266.215 where: short stacking energy: -120.052 Base-Backbone interact. energy: -0.420 local terms energy: -123.780453 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -21.773 flat angles C4'-P-C4' energy: -27.286 flat angles P-C4'-P energy: -17.996 tors. eta vs tors. theta energy: -32.481 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 647 Temperature: 1.000000 Total energy: -398.601612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.601612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.669529 (E_RNA) where: Base-Base interactions energy: -285.030 where: short stacking energy: -115.260 Base-Backbone interact. energy: -2.277 local terms energy: -111.363190 where: bonds (distance) C4'-P energy: -19.778 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -25.783 flat angles P-C4'-P energy: -13.310 tors. eta vs tors. theta energy: -25.661 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 647 Temperature: 1.050000 Total energy: -361.876015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.876015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.897372 (E_RNA) where: Base-Base interactions energy: -252.811 where: short stacking energy: -101.865 Base-Backbone interact. energy: -1.028 local terms energy: -108.058361 where: bonds (distance) C4'-P energy: -21.430 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -22.679 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -20.765 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 647 Temperature: 1.100000 Total energy: -341.603102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.603102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.775308 (E_RNA) where: Base-Base interactions energy: -232.435 where: short stacking energy: -85.247 Base-Backbone interact. energy: -0.416 local terms energy: -108.924699 where: bonds (distance) C4'-P energy: -15.140 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -28.769 flat angles P-C4'-P energy: -16.910 tors. eta vs tors. theta energy: -21.553 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 647 Temperature: 1.150000 Total energy: -346.020908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.020908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.074970 (E_RNA) where: Base-Base interactions energy: -234.445 where: short stacking energy: -100.025 Base-Backbone interact. energy: -0.877 local terms energy: -110.753311 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -22.807 flat angles C4'-P-C4' energy: -24.033 flat angles P-C4'-P energy: -16.880 tors. eta vs tors. theta energy: -25.207 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 647 Temperature: 1.200000 Total energy: -328.882698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.882698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.390357 (E_RNA) where: Base-Base interactions energy: -212.328 where: short stacking energy: -84.234 Base-Backbone interact. energy: -0.504 local terms energy: -116.558275 where: bonds (distance) C4'-P energy: -24.999 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -27.381 flat angles P-C4'-P energy: -17.503 tors. eta vs tors. theta energy: -19.051 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 647 Temperature: 1.250000 Total energy: -331.131450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.131450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.172048 (E_RNA) where: Base-Base interactions energy: -226.512 where: short stacking energy: -91.582 Base-Backbone interact. energy: -0.152 local terms energy: -104.507375 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -23.109 flat angles C4'-P-C4' energy: -26.607 flat angles P-C4'-P energy: -13.296 tors. eta vs tors. theta energy: -20.974 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 647 Temperature: 1.300000 Total energy: -283.739719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.739719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.270849 (E_RNA) where: Base-Base interactions energy: -207.916 where: short stacking energy: -74.506 Base-Backbone interact. energy: -1.412 local terms energy: -80.942450 where: bonds (distance) C4'-P energy: -12.552 bonds (distance) P-C4' energy: -23.502 flat angles C4'-P-C4' energy: -18.206 flat angles P-C4'-P energy: -15.910 tors. eta vs tors. theta energy: -10.772 Dist. restrs. and SS energy: 6.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 647 Temperature: 1.350000 Total energy: -294.366673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.366673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.578995 (E_RNA) where: Base-Base interactions energy: -198.516 where: short stacking energy: -77.124 Base-Backbone interact. energy: 0.071 local terms energy: -96.380724 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -23.188 flat angles P-C4'-P energy: -7.402 tors. eta vs tors. theta energy: -14.860 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 648 Temperature: 0.900000 Total energy: -408.281104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.281104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.390231 (E_RNA) where: Base-Base interactions energy: -276.089 where: short stacking energy: -117.410 Base-Backbone interact. energy: -0.564 local terms energy: -131.737053 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -14.364 tors. eta vs tors. theta energy: -34.599 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 648 Temperature: 0.950000 Total energy: -384.973074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.973074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.028543 (E_RNA) where: Base-Base interactions energy: -271.428 where: short stacking energy: -117.088 Base-Backbone interact. energy: -1.489 local terms energy: -112.111250 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -19.495 flat angles C4'-P-C4' energy: -26.375 flat angles P-C4'-P energy: -12.743 tors. eta vs tors. theta energy: -29.921 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 648 Temperature: 1.000000 Total energy: -400.820827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.820827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.874270 (E_RNA) where: Base-Base interactions energy: -275.153 where: short stacking energy: -112.766 Base-Backbone interact. energy: -1.966 local terms energy: -123.755245 where: bonds (distance) C4'-P energy: -27.144 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -16.197 tors. eta vs tors. theta energy: -24.588 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 648 Temperature: 1.050000 Total energy: -364.444929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.444929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.513287 (E_RNA) where: Base-Base interactions energy: -246.481 where: short stacking energy: -102.695 Base-Backbone interact. energy: -1.580 local terms energy: -116.452332 where: bonds (distance) C4'-P energy: -19.906 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -25.263 flat angles P-C4'-P energy: -18.955 tors. eta vs tors. theta energy: -23.649 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 648 Temperature: 1.100000 Total energy: -355.142194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.142194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.469457 (E_RNA) where: Base-Base interactions energy: -238.697 where: short stacking energy: -97.060 Base-Backbone interact. energy: -0.512 local terms energy: -116.260855 where: bonds (distance) C4'-P energy: -21.935 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -27.899 flat angles P-C4'-P energy: -15.925 tors. eta vs tors. theta energy: -27.389 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 648 Temperature: 1.150000 Total energy: -339.697694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.697694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.718904 (E_RNA) where: Base-Base interactions energy: -231.452 where: short stacking energy: -90.420 Base-Backbone interact. energy: -0.184 local terms energy: -108.082641 where: bonds (distance) C4'-P energy: -23.827 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -26.934 flat angles P-C4'-P energy: -11.130 tors. eta vs tors. theta energy: -21.591 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 648 Temperature: 1.200000 Total energy: -314.866638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.866638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.986767 (E_RNA) where: Base-Base interactions energy: -229.093 where: short stacking energy: -95.026 Base-Backbone interact. energy: -0.365 local terms energy: -85.529571 where: bonds (distance) C4'-P energy: -16.133 bonds (distance) P-C4' energy: -20.871 flat angles C4'-P-C4' energy: -18.377 flat angles P-C4'-P energy: -10.881 tors. eta vs tors. theta energy: -19.267 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 648 Temperature: 1.250000 Total energy: -325.359304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.359304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.704361 (E_RNA) where: Base-Base interactions energy: -223.949 where: short stacking energy: -88.348 Base-Backbone interact. energy: -0.958 local terms energy: -100.797387 where: bonds (distance) C4'-P energy: -18.951 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -28.140 flat angles P-C4'-P energy: -9.591 tors. eta vs tors. theta energy: -21.933 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 648 Temperature: 1.300000 Total energy: -306.357923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.357923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.583449 (E_RNA) where: Base-Base interactions energy: -213.242 where: short stacking energy: -83.142 Base-Backbone interact. energy: -0.155 local terms energy: -93.186357 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -30.323 flat angles C4'-P-C4' energy: -21.321 flat angles P-C4'-P energy: -2.710 tors. eta vs tors. theta energy: -16.501 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 648 Temperature: 1.350000 Total energy: -271.809002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.809002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.787532 (E_RNA) where: Base-Base interactions energy: -185.221 where: short stacking energy: -80.279 Base-Backbone interact. energy: 0.903 local terms energy: -92.469625 where: bonds (distance) C4'-P energy: -15.678 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -22.391 flat angles P-C4'-P energy: -17.337 tors. eta vs tors. theta energy: -12.108 Dist. restrs. and SS energy: 4.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 649 Temperature: 0.900000 Total energy: -393.388820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.388820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.415275 (E_RNA) where: Base-Base interactions energy: -272.854 where: short stacking energy: -120.215 Base-Backbone interact. energy: -1.230 local terms energy: -119.331023 where: bonds (distance) C4'-P energy: -26.215 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -25.327 flat angles P-C4'-P energy: -11.355 tors. eta vs tors. theta energy: -30.529 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 649 Temperature: 0.950000 Total energy: -403.370399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.370399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.483658 (E_RNA) where: Base-Base interactions energy: -286.822 where: short stacking energy: -113.559 Base-Backbone interact. energy: -1.693 local terms energy: -114.968686 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -22.283 flat angles P-C4'-P energy: -14.862 tors. eta vs tors. theta energy: -25.008 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 649 Temperature: 1.000000 Total energy: -397.046151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.046151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.423197 (E_RNA) where: Base-Base interactions energy: -272.681 where: short stacking energy: -116.502 Base-Backbone interact. energy: -1.172 local terms energy: -123.570818 where: bonds (distance) C4'-P energy: -24.560 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -26.205 flat angles P-C4'-P energy: -16.234 tors. eta vs tors. theta energy: -28.726 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 649 Temperature: 1.050000 Total energy: -350.962551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.962551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.084591 (E_RNA) where: Base-Base interactions energy: -237.487 where: short stacking energy: -100.743 Base-Backbone interact. energy: -0.482 local terms energy: -113.115553 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -11.782 tors. eta vs tors. theta energy: -18.644 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 649 Temperature: 1.100000 Total energy: -375.409033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.409033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.503168 (E_RNA) where: Base-Base interactions energy: -266.442 where: short stacking energy: -111.772 Base-Backbone interact. energy: -2.746 local terms energy: -106.314892 where: bonds (distance) C4'-P energy: -16.225 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -23.953 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -21.375 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 649 Temperature: 1.150000 Total energy: -324.444584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.444584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.612772 (E_RNA) where: Base-Base interactions energy: -219.388 where: short stacking energy: -86.262 Base-Backbone interact. energy: -0.742 local terms energy: -104.483353 where: bonds (distance) C4'-P energy: -22.414 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -21.177 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -16.924 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 649 Temperature: 1.200000 Total energy: -330.025820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.025820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.258992 (E_RNA) where: Base-Base interactions energy: -224.386 where: short stacking energy: -95.256 Base-Backbone interact. energy: -0.124 local terms energy: -105.749158 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -13.621 tors. eta vs tors. theta energy: -19.354 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 649 Temperature: 1.250000 Total energy: -338.232032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.232032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.496876 (E_RNA) where: Base-Base interactions energy: -232.376 where: short stacking energy: -88.156 Base-Backbone interact. energy: -1.183 local terms energy: -104.937682 where: bonds (distance) C4'-P energy: -26.729 bonds (distance) P-C4' energy: -22.765 flat angles C4'-P-C4' energy: -20.691 flat angles P-C4'-P energy: -11.671 tors. eta vs tors. theta energy: -23.081 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 649 Temperature: 1.300000 Total energy: -325.913925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.913925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.060087 (E_RNA) where: Base-Base interactions energy: -218.773 where: short stacking energy: -91.676 Base-Backbone interact. energy: -0.614 local terms energy: -106.672381 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -21.827 flat angles C4'-P-C4' energy: -24.908 flat angles P-C4'-P energy: -15.016 tors. eta vs tors. theta energy: -19.817 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 649 Temperature: 1.350000 Total energy: -285.134936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.134936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.117534 (E_RNA) where: Base-Base interactions energy: -196.871 where: short stacking energy: -85.468 Base-Backbone interact. energy: 2.440 local terms energy: -97.686915 where: bonds (distance) C4'-P energy: -15.605 bonds (distance) P-C4' energy: -26.352 flat angles C4'-P-C4' energy: -19.675 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -17.255 Dist. restrs. and SS energy: 6.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 650 Temperature: 0.900000 Total energy: -412.327728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.327728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.705514 (E_RNA) where: Base-Base interactions energy: -285.705 where: short stacking energy: -116.221 Base-Backbone interact. energy: -0.857 local terms energy: -126.142856 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -28.509 flat angles C4'-P-C4' energy: -27.119 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -25.732 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 650 Temperature: 0.950000 Total energy: -379.902345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.902345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.992015 (E_RNA) where: Base-Base interactions energy: -266.654 where: short stacking energy: -108.508 Base-Backbone interact. energy: -0.961 local terms energy: -112.376800 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -21.160 flat angles C4'-P-C4' energy: -25.861 flat angles P-C4'-P energy: -13.208 tors. eta vs tors. theta energy: -26.719 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 650 Temperature: 1.000000 Total energy: -392.545334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.545334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.747877 (E_RNA) where: Base-Base interactions energy: -270.132 where: short stacking energy: -113.226 Base-Backbone interact. energy: -2.065 local terms energy: -120.550944 where: bonds (distance) C4'-P energy: -27.856 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -19.656 flat angles P-C4'-P energy: -18.786 tors. eta vs tors. theta energy: -28.877 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 650 Temperature: 1.050000 Total energy: -353.242488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.242488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.289933 (E_RNA) where: Base-Base interactions energy: -243.168 where: short stacking energy: -103.908 Base-Backbone interact. energy: -0.226 local terms energy: -109.896183 where: bonds (distance) C4'-P energy: -18.664 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -8.108 tors. eta vs tors. theta energy: -28.925 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 650 Temperature: 1.100000 Total energy: -363.624167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.624167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.651878 (E_RNA) where: Base-Base interactions energy: -261.193 where: short stacking energy: -107.002 Base-Backbone interact. energy: -2.005 local terms energy: -100.453904 where: bonds (distance) C4'-P energy: -20.220 bonds (distance) P-C4' energy: -16.835 flat angles C4'-P-C4' energy: -22.325 flat angles P-C4'-P energy: -13.249 tors. eta vs tors. theta energy: -27.826 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 650 Temperature: 1.150000 Total energy: -327.571316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.571316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.832010 (E_RNA) where: Base-Base interactions energy: -236.159 where: short stacking energy: -96.104 Base-Backbone interact. energy: 1.176 local terms energy: -92.849216 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -20.407 flat angles C4'-P-C4' energy: -21.836 flat angles P-C4'-P energy: -13.626 tors. eta vs tors. theta energy: -17.192 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 650 Temperature: 1.200000 Total energy: -364.633420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.633420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.738471 (E_RNA) where: Base-Base interactions energy: -245.016 where: short stacking energy: -109.600 Base-Backbone interact. energy: -0.672 local terms energy: -119.051009 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -24.547 flat angles C4'-P-C4' energy: -26.814 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -25.220 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 650 Temperature: 1.250000 Total energy: -327.148884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.148884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.741841 (E_RNA) where: Base-Base interactions energy: -229.463 where: short stacking energy: -104.577 Base-Backbone interact. energy: -0.134 local terms energy: -98.145647 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -19.952 flat angles C4'-P-C4' energy: -21.585 flat angles P-C4'-P energy: -11.919 tors. eta vs tors. theta energy: -22.372 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 650 Temperature: 1.300000 Total energy: -325.067839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.067839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.288925 (E_RNA) where: Base-Base interactions energy: -218.103 where: short stacking energy: -82.044 Base-Backbone interact. energy: 1.286 local terms energy: -108.780156 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -25.516 flat angles P-C4'-P energy: -10.698 tors. eta vs tors. theta energy: -19.912 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 650 Temperature: 1.350000 Total energy: -249.928712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.928712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.443761 (E_RNA) where: Base-Base interactions energy: -189.298 where: short stacking energy: -78.543 Base-Backbone interact. energy: 0.327 local terms energy: -66.472927 where: bonds (distance) C4'-P energy: -16.603 bonds (distance) P-C4' energy: -15.359 flat angles C4'-P-C4' energy: -18.626 flat angles P-C4'-P energy: -9.387 tors. eta vs tors. theta energy: -6.498 Dist. restrs. and SS energy: 5.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 651 Temperature: 0.900000 Total energy: -404.537851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.537851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.752223 (E_RNA) where: Base-Base interactions energy: -281.705 where: short stacking energy: -105.989 Base-Backbone interact. energy: -0.186 local terms energy: -122.861097 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -14.390 tors. eta vs tors. theta energy: -26.889 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 651 Temperature: 0.950000 Total energy: -415.422509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.422509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.549399 (E_RNA) where: Base-Base interactions energy: -279.236 where: short stacking energy: -122.300 Base-Backbone interact. energy: -2.549 local terms energy: -133.764516 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -24.016 flat angles C4'-P-C4' energy: -28.525 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -35.366 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 651 Temperature: 1.000000 Total energy: -380.075388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.075388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.154110 (E_RNA) where: Base-Base interactions energy: -273.081 where: short stacking energy: -119.306 Base-Backbone interact. energy: -0.812 local terms energy: -106.260843 where: bonds (distance) C4'-P energy: -26.005 bonds (distance) P-C4' energy: -16.382 flat angles C4'-P-C4' energy: -24.598 flat angles P-C4'-P energy: -13.784 tors. eta vs tors. theta energy: -25.492 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 651 Temperature: 1.050000 Total energy: -371.592099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.592099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.600401 (E_RNA) where: Base-Base interactions energy: -256.096 where: short stacking energy: -113.325 Base-Backbone interact. energy: -0.219 local terms energy: -115.284682 where: bonds (distance) C4'-P energy: -21.741 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -25.772 flat angles P-C4'-P energy: -12.951 tors. eta vs tors. theta energy: -32.455 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 651 Temperature: 1.100000 Total energy: -365.152493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.152493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.398896 (E_RNA) where: Base-Base interactions energy: -254.094 where: short stacking energy: -106.775 Base-Backbone interact. energy: -0.365 local terms energy: -110.940637 where: bonds (distance) C4'-P energy: -15.345 bonds (distance) P-C4' energy: -31.222 flat angles C4'-P-C4' energy: -19.973 flat angles P-C4'-P energy: -17.361 tors. eta vs tors. theta energy: -27.039 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 651 Temperature: 1.150000 Total energy: -351.055603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.055603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.427763 (E_RNA) where: Base-Base interactions energy: -233.397 where: short stacking energy: -98.056 Base-Backbone interact. energy: -0.451 local terms energy: -117.996013 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -21.322 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -23.287 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 651 Temperature: 1.200000 Total energy: -339.405959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.405959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.708092 (E_RNA) where: Base-Base interactions energy: -219.083 where: short stacking energy: -90.450 Base-Backbone interact. energy: -0.359 local terms energy: -120.265493 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -30.200 flat angles C4'-P-C4' energy: -24.023 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -22.853 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 651 Temperature: 1.250000 Total energy: -317.891080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.891080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.510850 (E_RNA) where: Base-Base interactions energy: -221.980 where: short stacking energy: -92.172 Base-Backbone interact. energy: -2.749 local terms energy: -94.117404 where: bonds (distance) C4'-P energy: -11.938 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -19.506 flat angles P-C4'-P energy: -18.325 tors. eta vs tors. theta energy: -20.514 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 651 Temperature: 1.300000 Total energy: -313.472676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.472676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.067451 (E_RNA) where: Base-Base interactions energy: -206.470 where: short stacking energy: -83.313 Base-Backbone interact. energy: 1.472 local terms energy: -109.069435 where: bonds (distance) C4'-P energy: -21.504 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -25.139 flat angles P-C4'-P energy: -17.278 tors. eta vs tors. theta energy: -18.740 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 651 Temperature: 1.350000 Total energy: -254.248175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.248175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.652137 (E_RNA) where: Base-Base interactions energy: -178.164 where: short stacking energy: -75.491 Base-Backbone interact. energy: -0.672 local terms energy: -81.816863 where: bonds (distance) C4'-P energy: -14.637 bonds (distance) P-C4' energy: -24.248 flat angles C4'-P-C4' energy: -19.701 flat angles P-C4'-P energy: -11.697 tors. eta vs tors. theta energy: -11.534 Dist. restrs. and SS energy: 6.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 652 Temperature: 0.900000 Total energy: -418.644969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.644969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.958573 (E_RNA) where: Base-Base interactions energy: -289.389 where: short stacking energy: -132.824 Base-Backbone interact. energy: -1.555 local terms energy: -128.014879 where: bonds (distance) C4'-P energy: -18.817 bonds (distance) P-C4' energy: -26.732 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -13.372 tors. eta vs tors. theta energy: -37.563 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 652 Temperature: 0.950000 Total energy: -399.150267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.150267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.256806 (E_RNA) where: Base-Base interactions energy: -278.392 where: short stacking energy: -110.238 Base-Backbone interact. energy: -0.159 local terms energy: -120.705191 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -23.553 flat angles P-C4'-P energy: -15.578 tors. eta vs tors. theta energy: -27.400 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 652 Temperature: 1.000000 Total energy: -382.275940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.275940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.381596 (E_RNA) where: Base-Base interactions energy: -257.083 where: short stacking energy: -119.841 Base-Backbone interact. energy: -0.278 local terms energy: -125.020572 where: bonds (distance) C4'-P energy: -21.562 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -25.312 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -31.047 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 652 Temperature: 1.050000 Total energy: -369.976685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.976685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.386998 (E_RNA) where: Base-Base interactions energy: -265.020 where: short stacking energy: -111.289 Base-Backbone interact. energy: 0.704 local terms energy: -106.070705 where: bonds (distance) C4'-P energy: -16.221 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -16.373 flat angles P-C4'-P energy: -16.202 tors. eta vs tors. theta energy: -30.251 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 652 Temperature: 1.100000 Total energy: -359.164744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.164744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.406288 (E_RNA) where: Base-Base interactions energy: -244.258 where: short stacking energy: -106.204 Base-Backbone interact. energy: -0.426 local terms energy: -114.722462 where: bonds (distance) C4'-P energy: -28.408 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -21.457 flat angles P-C4'-P energy: -14.636 tors. eta vs tors. theta energy: -25.309 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 652 Temperature: 1.150000 Total energy: -328.765574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.765574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.022893 (E_RNA) where: Base-Base interactions energy: -228.914 where: short stacking energy: -92.561 Base-Backbone interact. energy: -0.225 local terms energy: -99.883645 where: bonds (distance) C4'-P energy: -22.097 bonds (distance) P-C4' energy: -20.866 flat angles C4'-P-C4' energy: -18.732 flat angles P-C4'-P energy: -15.787 tors. eta vs tors. theta energy: -22.402 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 652 Temperature: 1.200000 Total energy: -329.686905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.686905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.784483 (E_RNA) where: Base-Base interactions energy: -231.658 where: short stacking energy: -91.737 Base-Backbone interact. energy: -0.474 local terms energy: -97.652794 where: bonds (distance) C4'-P energy: -20.618 bonds (distance) P-C4' energy: -21.346 flat angles C4'-P-C4' energy: -24.155 flat angles P-C4'-P energy: -15.217 tors. eta vs tors. theta energy: -16.317 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 652 Temperature: 1.250000 Total energy: -308.412113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.412113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.005266 (E_RNA) where: Base-Base interactions energy: -206.845 where: short stacking energy: -91.732 Base-Backbone interact. energy: -1.078 local terms energy: -102.034056 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -26.080 flat angles C4'-P-C4' energy: -19.767 flat angles P-C4'-P energy: -9.703 tors. eta vs tors. theta energy: -21.534 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.951 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 652 Temperature: 1.300000 Total energy: -320.440118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.440118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.507749 (E_RNA) where: Base-Base interactions energy: -219.960 where: short stacking energy: -89.475 Base-Backbone interact. energy: -0.997 local terms energy: -99.550763 where: bonds (distance) C4'-P energy: -22.697 bonds (distance) P-C4' energy: -16.339 flat angles C4'-P-C4' energy: -23.977 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -12.709 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 652 Temperature: 1.350000 Total energy: -278.806690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.806690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.468592 (E_RNA) where: Base-Base interactions energy: -192.819 where: short stacking energy: -78.324 Base-Backbone interact. energy: 4.437 local terms energy: -102.086377 where: bonds (distance) C4'-P energy: -25.861 bonds (distance) P-C4' energy: -31.038 flat angles C4'-P-C4' energy: -21.117 flat angles P-C4'-P energy: -16.584 tors. eta vs tors. theta energy: -7.486 Dist. restrs. and SS energy: 11.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 653 Temperature: 0.900000 Total energy: -411.487829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.487829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.553369 (E_RNA) where: Base-Base interactions energy: -277.506 where: short stacking energy: -120.762 Base-Backbone interact. energy: -1.319 local terms energy: -132.727497 where: bonds (distance) C4'-P energy: -28.502 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -27.731 flat angles P-C4'-P energy: -18.732 tors. eta vs tors. theta energy: -34.510 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 653 Temperature: 0.950000 Total energy: -391.353288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.353288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.378828 (E_RNA) where: Base-Base interactions energy: -277.813 where: short stacking energy: -122.232 Base-Backbone interact. energy: -0.399 local terms energy: -113.167154 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -21.907 flat angles C4'-P-C4' energy: -22.203 flat angles P-C4'-P energy: -11.740 tors. eta vs tors. theta energy: -32.157 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 653 Temperature: 1.000000 Total energy: -398.110272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.110272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.191145 (E_RNA) where: Base-Base interactions energy: -279.507 where: short stacking energy: -107.623 Base-Backbone interact. energy: -2.070 local terms energy: -116.614943 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -25.914 flat angles P-C4'-P energy: -9.615 tors. eta vs tors. theta energy: -29.352 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 653 Temperature: 1.050000 Total energy: -358.027486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.027486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.251410 (E_RNA) where: Base-Base interactions energy: -246.093 where: short stacking energy: -106.612 Base-Backbone interact. energy: -0.715 local terms energy: -111.442488 where: bonds (distance) C4'-P energy: -17.384 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -16.084 tors. eta vs tors. theta energy: -27.521 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 653 Temperature: 1.100000 Total energy: -374.826436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.826436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.932508 (E_RNA) where: Base-Base interactions energy: -255.016 where: short stacking energy: -102.021 Base-Backbone interact. energy: -1.163 local terms energy: -118.753245 where: bonds (distance) C4'-P energy: -21.955 bonds (distance) P-C4' energy: -21.966 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -17.276 tors. eta vs tors. theta energy: -27.812 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 653 Temperature: 1.150000 Total energy: -339.571429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.571429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.083819 (E_RNA) where: Base-Base interactions energy: -234.496 where: short stacking energy: -94.262 Base-Backbone interact. energy: 0.527 local terms energy: -106.115038 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -22.549 flat angles C4'-P-C4' energy: -24.055 flat angles P-C4'-P energy: -15.143 tors. eta vs tors. theta energy: -18.868 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 653 Temperature: 1.200000 Total energy: -329.275500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.275500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.684257 (E_RNA) where: Base-Base interactions energy: -234.394 where: short stacking energy: -101.647 Base-Backbone interact. energy: -0.721 local terms energy: -94.569520 where: bonds (distance) C4'-P energy: -17.997 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -15.751 flat angles P-C4'-P energy: -16.976 tors. eta vs tors. theta energy: -18.883 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 653 Temperature: 1.250000 Total energy: -325.082118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.082118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.455051 (E_RNA) where: Base-Base interactions energy: -217.245 where: short stacking energy: -88.988 Base-Backbone interact. energy: 2.598 local terms energy: -110.808412 where: bonds (distance) C4'-P energy: -22.990 bonds (distance) P-C4' energy: -30.006 flat angles C4'-P-C4' energy: -25.916 flat angles P-C4'-P energy: -18.906 tors. eta vs tors. theta energy: -12.990 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 653 Temperature: 1.300000 Total energy: -304.994151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.994151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.162745 (E_RNA) where: Base-Base interactions energy: -214.466 where: short stacking energy: -82.975 Base-Backbone interact. energy: -1.017 local terms energy: -91.999442 where: bonds (distance) C4'-P energy: -19.380 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -15.565 flat angles P-C4'-P energy: -12.813 tors. eta vs tors. theta energy: -17.219 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.320 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 653 Temperature: 1.350000 Total energy: -267.723864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.723864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.223393 (E_RNA) where: Base-Base interactions energy: -194.626 where: short stacking energy: -75.288 Base-Backbone interact. energy: -1.292 local terms energy: -80.304745 where: bonds (distance) C4'-P energy: -13.930 bonds (distance) P-C4' energy: -17.271 flat angles C4'-P-C4' energy: -22.860 flat angles P-C4'-P energy: -14.143 tors. eta vs tors. theta energy: -12.100 Dist. restrs. and SS energy: 8.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 654 Temperature: 0.900000 Total energy: -407.794541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.794541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.889404 (E_RNA) where: Base-Base interactions energy: -280.643 where: short stacking energy: -121.175 Base-Backbone interact. energy: -1.525 local terms energy: -125.720852 where: bonds (distance) C4'-P energy: -27.044 bonds (distance) P-C4' energy: -25.866 flat angles C4'-P-C4' energy: -26.381 flat angles P-C4'-P energy: -16.431 tors. eta vs tors. theta energy: -29.998 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 654 Temperature: 0.950000 Total energy: -387.121523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.121523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.178433 (E_RNA) where: Base-Base interactions energy: -264.660 where: short stacking energy: -115.623 Base-Backbone interact. energy: 0.068 local terms energy: -122.586120 where: bonds (distance) C4'-P energy: -22.634 bonds (distance) P-C4' energy: -30.649 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -14.925 tors. eta vs tors. theta energy: -26.514 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 654 Temperature: 1.000000 Total energy: -400.878383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.878383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.965507 (E_RNA) where: Base-Base interactions energy: -276.338 where: short stacking energy: -113.580 Base-Backbone interact. energy: -2.007 local terms energy: -122.619784 where: bonds (distance) C4'-P energy: -27.996 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -26.930 flat angles P-C4'-P energy: -13.927 tors. eta vs tors. theta energy: -28.037 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 654 Temperature: 1.050000 Total energy: -350.807568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.807568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.865869 (E_RNA) where: Base-Base interactions energy: -253.247 where: short stacking energy: -105.612 Base-Backbone interact. energy: 4.819 local terms energy: -102.437323 where: bonds (distance) C4'-P energy: -19.476 bonds (distance) P-C4' energy: -21.414 flat angles C4'-P-C4' energy: -19.122 flat angles P-C4'-P energy: -20.526 tors. eta vs tors. theta energy: -21.901 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 654 Temperature: 1.100000 Total energy: -365.239943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.239943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.921171 (E_RNA) where: Base-Base interactions energy: -250.271 where: short stacking energy: -107.228 Base-Backbone interact. energy: -1.527 local terms energy: -114.123158 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -25.207 flat angles P-C4'-P energy: -15.744 tors. eta vs tors. theta energy: -23.352 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 654 Temperature: 1.150000 Total energy: -329.849852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.849852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.215503 (E_RNA) where: Base-Base interactions energy: -221.586 where: short stacking energy: -87.070 Base-Backbone interact. energy: 0.054 local terms energy: -108.683807 where: bonds (distance) C4'-P energy: -17.724 bonds (distance) P-C4' energy: -28.794 flat angles C4'-P-C4' energy: -28.129 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -16.401 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 654 Temperature: 1.200000 Total energy: -321.721567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.721567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.517102 (E_RNA) where: Base-Base interactions energy: -214.082 where: short stacking energy: -88.790 Base-Backbone interact. energy: -0.729 local terms energy: -107.705645 where: bonds (distance) C4'-P energy: -21.368 bonds (distance) P-C4' energy: -23.289 flat angles C4'-P-C4' energy: -23.586 flat angles P-C4'-P energy: -16.680 tors. eta vs tors. theta energy: -22.783 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 654 Temperature: 1.250000 Total energy: -302.374714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.374714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.803959 (E_RNA) where: Base-Base interactions energy: -204.833 where: short stacking energy: -79.027 Base-Backbone interact. energy: 0.069 local terms energy: -98.040115 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -25.987 flat angles P-C4'-P energy: -13.722 tors. eta vs tors. theta energy: -11.848 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 654 Temperature: 1.300000 Total energy: -306.540449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.540449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.946424 (E_RNA) where: Base-Base interactions energy: -205.898 where: short stacking energy: -80.156 Base-Backbone interact. energy: 1.832 local terms energy: -102.880115 where: bonds (distance) C4'-P energy: -23.132 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -22.899 flat angles P-C4'-P energy: -17.113 tors. eta vs tors. theta energy: -15.990 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 654 Temperature: 1.350000 Total energy: -253.896403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.896403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.961706 (E_RNA) where: Base-Base interactions energy: -178.970 where: short stacking energy: -81.234 Base-Backbone interact. energy: -0.020 local terms energy: -81.971981 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -23.437 flat angles C4'-P-C4' energy: -15.008 flat angles P-C4'-P energy: -12.487 tors. eta vs tors. theta energy: -10.592 Dist. restrs. and SS energy: 7.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 655 Temperature: 0.900000 Total energy: -414.546532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.546532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.615964 (E_RNA) where: Base-Base interactions energy: -283.994 where: short stacking energy: -117.219 Base-Backbone interact. energy: -1.258 local terms energy: -129.364160 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -22.006 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -34.276 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 655 Temperature: 0.950000 Total energy: -386.989459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.989459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.272472 (E_RNA) where: Base-Base interactions energy: -264.874 where: short stacking energy: -99.086 Base-Backbone interact. energy: -1.219 local terms energy: -121.179643 where: bonds (distance) C4'-P energy: -26.175 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -15.780 tors. eta vs tors. theta energy: -23.096 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 655 Temperature: 1.000000 Total energy: -369.756133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.756133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.831574 (E_RNA) where: Base-Base interactions energy: -259.843 where: short stacking energy: -113.771 Base-Backbone interact. energy: 1.369 local terms energy: -111.357352 where: bonds (distance) C4'-P energy: -19.461 bonds (distance) P-C4' energy: -23.097 flat angles C4'-P-C4' energy: -24.081 flat angles P-C4'-P energy: -16.874 tors. eta vs tors. theta energy: -27.846 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 655 Temperature: 1.050000 Total energy: -352.852956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.852956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.033640 (E_RNA) where: Base-Base interactions energy: -245.466 where: short stacking energy: -92.170 Base-Backbone interact. energy: -2.621 local terms energy: -104.946673 where: bonds (distance) C4'-P energy: -22.908 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -21.669 flat angles P-C4'-P energy: -13.247 tors. eta vs tors. theta energy: -22.895 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 655 Temperature: 1.100000 Total energy: -374.686136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.686136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.863194 (E_RNA) where: Base-Base interactions energy: -263.193 where: short stacking energy: -109.088 Base-Backbone interact. energy: -0.862 local terms energy: -110.807703 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -20.622 flat angles C4'-P-C4' energy: -23.471 flat angles P-C4'-P energy: -14.731 tors. eta vs tors. theta energy: -28.868 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 655 Temperature: 1.150000 Total energy: -320.453953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.453953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.048065 (E_RNA) where: Base-Base interactions energy: -223.101 where: short stacking energy: -84.081 Base-Backbone interact. energy: -0.188 local terms energy: -97.758599 where: bonds (distance) C4'-P energy: -18.833 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -24.581 flat angles P-C4'-P energy: -17.725 tors. eta vs tors. theta energy: -11.950 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 655 Temperature: 1.200000 Total energy: -313.408770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.408770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.502358 (E_RNA) where: Base-Base interactions energy: -219.996 where: short stacking energy: -88.209 Base-Backbone interact. energy: 0.692 local terms energy: -94.197661 where: bonds (distance) C4'-P energy: -19.578 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -20.805 flat angles P-C4'-P energy: -13.770 tors. eta vs tors. theta energy: -16.717 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 655 Temperature: 1.250000 Total energy: -323.397194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.397194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.641093 (E_RNA) where: Base-Base interactions energy: -225.461 where: short stacking energy: -95.088 Base-Backbone interact. energy: 2.551 local terms energy: -100.971016 where: bonds (distance) C4'-P energy: -21.417 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -27.146 flat angles P-C4'-P energy: -7.791 tors. eta vs tors. theta energy: -20.302 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 655 Temperature: 1.300000 Total energy: -295.339091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.339091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.680346 (E_RNA) where: Base-Base interactions energy: -211.678 where: short stacking energy: -87.363 Base-Backbone interact. energy: 1.531 local terms energy: -85.532652 where: bonds (distance) C4'-P energy: -12.457 bonds (distance) P-C4' energy: -13.961 flat angles C4'-P-C4' energy: -21.428 flat angles P-C4'-P energy: -18.075 tors. eta vs tors. theta energy: -19.613 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 655 Temperature: 1.350000 Total energy: -252.304950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.304950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.765902 (E_RNA) where: Base-Base interactions energy: -183.798 where: short stacking energy: -82.521 Base-Backbone interact. energy: -1.384 local terms energy: -73.584027 where: bonds (distance) C4'-P energy: -18.426 bonds (distance) P-C4' energy: -22.999 flat angles C4'-P-C4' energy: -12.953 flat angles P-C4'-P energy: -7.971 tors. eta vs tors. theta energy: -11.235 Dist. restrs. and SS energy: 6.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 656 Temperature: 0.900000 Total energy: -421.278495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.278495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.534156 (E_RNA) where: Base-Base interactions energy: -290.335 where: short stacking energy: -126.860 Base-Backbone interact. energy: -1.481 local terms energy: -129.718065 where: bonds (distance) C4'-P energy: -27.569 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -22.188 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -34.357 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 656 Temperature: 0.950000 Total energy: -394.056330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.056330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.074920 (E_RNA) where: Base-Base interactions energy: -286.091 where: short stacking energy: -123.180 Base-Backbone interact. energy: -0.979 local terms energy: -107.005004 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -26.715 flat angles C4'-P-C4' energy: -18.638 flat angles P-C4'-P energy: -11.775 tors. eta vs tors. theta energy: -26.172 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 656 Temperature: 1.000000 Total energy: -356.160772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.160772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.231106 (E_RNA) where: Base-Base interactions energy: -249.213 where: short stacking energy: -101.063 Base-Backbone interact. energy: -1.597 local terms energy: -105.421318 where: bonds (distance) C4'-P energy: -16.797 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -22.863 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -21.720 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 656 Temperature: 1.050000 Total energy: -376.585050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.585050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.721522 (E_RNA) where: Base-Base interactions energy: -261.759 where: short stacking energy: -112.939 Base-Backbone interact. energy: -0.361 local terms energy: -114.601703 where: bonds (distance) C4'-P energy: -23.015 bonds (distance) P-C4' energy: -23.378 flat angles C4'-P-C4' energy: -21.576 flat angles P-C4'-P energy: -19.683 tors. eta vs tors. theta energy: -26.950 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 656 Temperature: 1.100000 Total energy: -383.024893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.024893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.156354 (E_RNA) where: Base-Base interactions energy: -260.838 where: short stacking energy: -111.639 Base-Backbone interact. energy: -0.205 local terms energy: -122.112832 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -27.830 flat angles P-C4'-P energy: -12.979 tors. eta vs tors. theta energy: -33.478 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 656 Temperature: 1.150000 Total energy: -328.770950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.770950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.977711 (E_RNA) where: Base-Base interactions energy: -224.949 where: short stacking energy: -79.982 Base-Backbone interact. energy: -0.383 local terms energy: -103.645726 where: bonds (distance) C4'-P energy: -24.966 bonds (distance) P-C4' energy: -31.489 flat angles C4'-P-C4' energy: -22.879 flat angles P-C4'-P energy: -13.141 tors. eta vs tors. theta energy: -11.171 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 656 Temperature: 1.200000 Total energy: -356.358727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.358727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.633145 (E_RNA) where: Base-Base interactions energy: -245.296 where: short stacking energy: -109.144 Base-Backbone interact. energy: -1.682 local terms energy: -110.739957 where: bonds (distance) C4'-P energy: -25.516 bonds (distance) P-C4' energy: -20.182 flat angles C4'-P-C4' energy: -21.988 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -24.618 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.084 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 656 Temperature: 1.250000 Total energy: -282.959442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.959442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.453391 (E_RNA) where: Base-Base interactions energy: -190.957 where: short stacking energy: -74.350 Base-Backbone interact. energy: -0.709 local terms energy: -91.787372 where: bonds (distance) C4'-P energy: -15.055 bonds (distance) P-C4' energy: -23.546 flat angles C4'-P-C4' energy: -22.181 flat angles P-C4'-P energy: -13.333 tors. eta vs tors. theta energy: -17.673 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 656 Temperature: 1.300000 Total energy: -313.855053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.855053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.949033 (E_RNA) where: Base-Base interactions energy: -234.741 where: short stacking energy: -85.766 Base-Backbone interact. energy: 0.171 local terms energy: -79.378926 where: bonds (distance) C4'-P energy: -14.954 bonds (distance) P-C4' energy: -17.838 flat angles C4'-P-C4' energy: -24.304 flat angles P-C4'-P energy: -5.309 tors. eta vs tors. theta energy: -16.974 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 656 Temperature: 1.350000 Total energy: -267.581125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.581125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.144751 (E_RNA) where: Base-Base interactions energy: -178.067 where: short stacking energy: -67.442 Base-Backbone interact. energy: 1.047 local terms energy: -98.124787 where: bonds (distance) C4'-P energy: -20.726 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -24.327 flat angles P-C4'-P energy: -16.298 tors. eta vs tors. theta energy: -10.385 Dist. restrs. and SS energy: 7.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 657 Temperature: 0.900000 Total energy: -417.388257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.388257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.427990 (E_RNA) where: Base-Base interactions energy: -292.600 where: short stacking energy: -126.130 Base-Backbone interact. energy: -0.696 local terms energy: -124.132190 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -19.968 flat angles C4'-P-C4' energy: -27.579 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -31.493 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 657 Temperature: 0.950000 Total energy: -407.648233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.648233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.880245 (E_RNA) where: Base-Base interactions energy: -290.896 where: short stacking energy: -125.013 Base-Backbone interact. energy: -2.414 local terms energy: -114.570663 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -24.218 flat angles C4'-P-C4' energy: -23.663 flat angles P-C4'-P energy: -14.584 tors. eta vs tors. theta energy: -25.336 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 657 Temperature: 1.000000 Total energy: -366.655703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.655703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.867299 (E_RNA) where: Base-Base interactions energy: -250.026 where: short stacking energy: -99.402 Base-Backbone interact. energy: -2.198 local terms energy: -114.643717 where: bonds (distance) C4'-P energy: -27.892 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -24.384 flat angles P-C4'-P energy: -13.201 tors. eta vs tors. theta energy: -20.050 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 657 Temperature: 1.050000 Total energy: -379.008579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.008579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.472240 (E_RNA) where: Base-Base interactions energy: -261.458 where: short stacking energy: -108.207 Base-Backbone interact. energy: -0.440 local terms energy: -117.575109 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -23.081 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -26.457 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 657 Temperature: 1.100000 Total energy: -348.632928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.632928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.964800 (E_RNA) where: Base-Base interactions energy: -249.854 where: short stacking energy: -104.059 Base-Backbone interact. energy: -0.308 local terms energy: -99.240059 where: bonds (distance) C4'-P energy: -18.995 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -24.294 flat angles P-C4'-P energy: -6.640 tors. eta vs tors. theta energy: -23.069 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 657 Temperature: 1.150000 Total energy: -336.009833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.009833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.342935 (E_RNA) where: Base-Base interactions energy: -238.324 where: short stacking energy: -84.485 Base-Backbone interact. energy: -0.892 local terms energy: -97.126403 where: bonds (distance) C4'-P energy: -23.107 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -23.770 flat angles P-C4'-P energy: -12.654 tors. eta vs tors. theta energy: -13.932 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 657 Temperature: 1.200000 Total energy: -341.526165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.526165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.728609 (E_RNA) where: Base-Base interactions energy: -236.464 where: short stacking energy: -95.570 Base-Backbone interact. energy: -0.295 local terms energy: -105.593459 where: bonds (distance) C4'-P energy: -26.642 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -18.799 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: -15.241 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 657 Temperature: 1.250000 Total energy: -329.207183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.207183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.269214 (E_RNA) where: Base-Base interactions energy: -228.941 where: short stacking energy: -89.202 Base-Backbone interact. energy: 1.243 local terms energy: -101.570467 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -19.141 flat angles P-C4'-P energy: -11.319 tors. eta vs tors. theta energy: -22.690 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 657 Temperature: 1.300000 Total energy: -290.993516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.993516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.280464 (E_RNA) where: Base-Base interactions energy: -198.574 where: short stacking energy: -78.685 Base-Backbone interact. energy: -0.255 local terms energy: -92.451304 where: bonds (distance) C4'-P energy: -25.426 bonds (distance) P-C4' energy: -20.814 flat angles C4'-P-C4' energy: -19.476 flat angles P-C4'-P energy: -9.426 tors. eta vs tors. theta energy: -17.310 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 657 Temperature: 1.350000 Total energy: -266.254587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.254587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.325052 (E_RNA) where: Base-Base interactions energy: -183.113 where: short stacking energy: -76.145 Base-Backbone interact. energy: -1.127 local terms energy: -90.084399 where: bonds (distance) C4'-P energy: -17.182 bonds (distance) P-C4' energy: -21.000 flat angles C4'-P-C4' energy: -22.667 flat angles P-C4'-P energy: -11.825 tors. eta vs tors. theta energy: -17.410 Dist. restrs. and SS energy: 8.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 658 Temperature: 0.900000 Total energy: -418.267107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.267107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.638802 (E_RNA) where: Base-Base interactions energy: -288.325 where: short stacking energy: -131.662 Base-Backbone interact. energy: -1.776 local terms energy: -128.538050 where: bonds (distance) C4'-P energy: -20.261 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -25.371 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -35.199 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 658 Temperature: 0.950000 Total energy: -401.267248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.267248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.586136 (E_RNA) where: Base-Base interactions energy: -277.990 where: short stacking energy: -114.952 Base-Backbone interact. energy: -1.598 local terms energy: -121.998135 where: bonds (distance) C4'-P energy: -27.234 bonds (distance) P-C4' energy: -30.319 flat angles C4'-P-C4' energy: -22.449 flat angles P-C4'-P energy: -15.455 tors. eta vs tors. theta energy: -26.541 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 658 Temperature: 1.000000 Total energy: -389.594545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.594545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.594545 (E_RNA) where: Base-Base interactions energy: -267.316 where: short stacking energy: -100.098 Base-Backbone interact. energy: -1.603 local terms energy: -120.676130 where: bonds (distance) C4'-P energy: -26.088 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -23.892 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 658 Temperature: 1.050000 Total energy: -363.553801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.553801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.701337 (E_RNA) where: Base-Base interactions energy: -245.108 where: short stacking energy: -95.696 Base-Backbone interact. energy: 1.920 local terms energy: -120.512978 where: bonds (distance) C4'-P energy: -29.792 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -24.746 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -22.844 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 658 Temperature: 1.100000 Total energy: -330.427200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.427200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.545519 (E_RNA) where: Base-Base interactions energy: -228.043 where: short stacking energy: -89.239 Base-Backbone interact. energy: 0.470 local terms energy: -102.972422 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -19.191 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -15.775 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 658 Temperature: 1.150000 Total energy: -346.642876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.642876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.807278 (E_RNA) where: Base-Base interactions energy: -236.084 where: short stacking energy: -107.217 Base-Backbone interact. energy: 0.129 local terms energy: -111.365910 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -24.284 flat angles P-C4'-P energy: -18.612 tors. eta vs tors. theta energy: -22.669 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 658 Temperature: 1.200000 Total energy: -328.651218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.651218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.684863 (E_RNA) where: Base-Base interactions energy: -224.859 where: short stacking energy: -85.500 Base-Backbone interact. energy: 0.514 local terms energy: -104.339967 where: bonds (distance) C4'-P energy: -19.851 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -24.471 flat angles P-C4'-P energy: -14.541 tors. eta vs tors. theta energy: -18.626 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 658 Temperature: 1.250000 Total energy: -305.393330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.393330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.725703 (E_RNA) where: Base-Base interactions energy: -205.829 where: short stacking energy: -80.019 Base-Backbone interact. energy: 1.090 local terms energy: -100.987102 where: bonds (distance) C4'-P energy: -12.482 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -23.037 flat angles P-C4'-P energy: -15.493 tors. eta vs tors. theta energy: -20.417 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 658 Temperature: 1.300000 Total energy: -304.414723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.414723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.559452 (E_RNA) where: Base-Base interactions energy: -223.907 where: short stacking energy: -91.366 Base-Backbone interact. energy: -0.317 local terms energy: -80.335450 where: bonds (distance) C4'-P energy: -11.203 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -22.364 flat angles P-C4'-P energy: -6.437 tors. eta vs tors. theta energy: -15.003 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 658 Temperature: 1.350000 Total energy: -259.748633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.748633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.517882 (E_RNA) where: Base-Base interactions energy: -178.459 where: short stacking energy: -75.695 Base-Backbone interact. energy: -0.906 local terms energy: -88.153415 where: bonds (distance) C4'-P energy: -13.467 bonds (distance) P-C4' energy: -30.644 flat angles C4'-P-C4' energy: -20.061 flat angles P-C4'-P energy: -7.529 tors. eta vs tors. theta energy: -16.452 Dist. restrs. and SS energy: 7.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 659 Temperature: 0.900000 Total energy: -410.593639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.593639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.646396 (E_RNA) where: Base-Base interactions energy: -293.842 where: short stacking energy: -132.862 Base-Backbone interact. energy: -1.935 local terms energy: -114.869461 where: bonds (distance) C4'-P energy: -19.474 bonds (distance) P-C4' energy: -23.954 flat angles C4'-P-C4' energy: -26.878 flat angles P-C4'-P energy: -13.477 tors. eta vs tors. theta energy: -31.087 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 659 Temperature: 0.950000 Total energy: -393.989718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.989718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.230545 (E_RNA) where: Base-Base interactions energy: -265.286 where: short stacking energy: -117.452 Base-Backbone interact. energy: -1.261 local terms energy: -127.683358 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -29.968 flat angles C4'-P-C4' energy: -25.829 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -27.303 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 659 Temperature: 1.000000 Total energy: -389.893604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.893604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.910201 (E_RNA) where: Base-Base interactions energy: -265.408 where: short stacking energy: -106.355 Base-Backbone interact. energy: -1.900 local terms energy: -122.602156 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -31.026 flat angles C4'-P-C4' energy: -29.661 flat angles P-C4'-P energy: -15.691 tors. eta vs tors. theta energy: -25.292 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 659 Temperature: 1.050000 Total energy: -369.042212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.042212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.279659 (E_RNA) where: Base-Base interactions energy: -247.607 where: short stacking energy: -97.762 Base-Backbone interact. energy: -1.530 local terms energy: -120.142679 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -31.356 flat angles C4'-P-C4' energy: -23.803 flat angles P-C4'-P energy: -17.482 tors. eta vs tors. theta energy: -24.815 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 659 Temperature: 1.100000 Total energy: -338.580823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.580823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.748781 (E_RNA) where: Base-Base interactions energy: -234.457 where: short stacking energy: -86.635 Base-Backbone interact. energy: -0.788 local terms energy: -103.504620 where: bonds (distance) C4'-P energy: -20.233 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -22.626 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -17.632 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 659 Temperature: 1.150000 Total energy: -356.379952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.379952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.460465 (E_RNA) where: Base-Base interactions energy: -256.155 where: short stacking energy: -111.685 Base-Backbone interact. energy: -0.094 local terms energy: -100.211590 where: bonds (distance) C4'-P energy: -13.344 bonds (distance) P-C4' energy: -20.105 flat angles C4'-P-C4' energy: -24.805 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -20.637 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 659 Temperature: 1.200000 Total energy: -333.649001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.649001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.714307 (E_RNA) where: Base-Base interactions energy: -238.021 where: short stacking energy: -92.593 Base-Backbone interact. energy: -1.224 local terms energy: -94.469095 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -22.166 flat angles C4'-P-C4' energy: -21.118 flat angles P-C4'-P energy: -11.974 tors. eta vs tors. theta energy: -18.154 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 659 Temperature: 1.250000 Total energy: -298.197571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.197571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.304228 (E_RNA) where: Base-Base interactions energy: -212.389 where: short stacking energy: -81.359 Base-Backbone interact. energy: -0.448 local terms energy: -85.476915 where: bonds (distance) C4'-P energy: -21.597 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -18.988 flat angles P-C4'-P energy: -10.327 tors. eta vs tors. theta energy: -9.061 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 659 Temperature: 1.300000 Total energy: -289.225501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.225501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.040520 (E_RNA) where: Base-Base interactions energy: -195.187 where: short stacking energy: -74.786 Base-Backbone interact. energy: -1.546 local terms energy: -93.613904 where: bonds (distance) C4'-P energy: -22.994 bonds (distance) P-C4' energy: -19.732 flat angles C4'-P-C4' energy: -18.917 flat angles P-C4'-P energy: -14.741 tors. eta vs tors. theta energy: -17.230 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 659 Temperature: 1.350000 Total energy: -288.657602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.657602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.508261 (E_RNA) where: Base-Base interactions energy: -194.430 where: short stacking energy: -82.574 Base-Backbone interact. energy: -0.518 local terms energy: -100.559852 where: bonds (distance) C4'-P energy: -14.946 bonds (distance) P-C4' energy: -20.516 flat angles C4'-P-C4' energy: -24.723 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -18.586 Dist. restrs. and SS energy: 6.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 660 Temperature: 0.900000 Total energy: -408.889347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.889347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.174203 (E_RNA) where: Base-Base interactions energy: -284.171 where: short stacking energy: -122.402 Base-Backbone interact. energy: -0.659 local terms energy: -124.343636 where: bonds (distance) C4'-P energy: -23.314 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -26.917 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: -30.352 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 660 Temperature: 0.950000 Total energy: -385.074211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.074211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.096300 (E_RNA) where: Base-Base interactions energy: -263.075 where: short stacking energy: -110.432 Base-Backbone interact. energy: -0.404 local terms energy: -121.617726 where: bonds (distance) C4'-P energy: -24.183 bonds (distance) P-C4' energy: -23.069 flat angles C4'-P-C4' energy: -24.658 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -25.380 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 660 Temperature: 1.000000 Total energy: -382.500593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.500593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.689489 (E_RNA) where: Base-Base interactions energy: -270.654 where: short stacking energy: -117.999 Base-Backbone interact. energy: -2.487 local terms energy: -109.547730 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -20.557 flat angles C4'-P-C4' energy: -23.576 flat angles P-C4'-P energy: -12.575 tors. eta vs tors. theta energy: -28.443 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 660 Temperature: 1.050000 Total energy: -387.044167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.044167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.459767 (E_RNA) where: Base-Base interactions energy: -257.624 where: short stacking energy: -115.198 Base-Backbone interact. energy: -0.959 local terms energy: -128.876217 where: bonds (distance) C4'-P energy: -26.675 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -28.576 flat angles P-C4'-P energy: -16.351 tors. eta vs tors. theta energy: -30.918 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 660 Temperature: 1.100000 Total energy: -351.272200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.272200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.483297 (E_RNA) where: Base-Base interactions energy: -244.447 where: short stacking energy: -100.923 Base-Backbone interact. energy: -0.235 local terms energy: -106.801512 where: bonds (distance) C4'-P energy: -24.378 bonds (distance) P-C4' energy: -21.967 flat angles C4'-P-C4' energy: -24.358 flat angles P-C4'-P energy: -13.969 tors. eta vs tors. theta energy: -22.129 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 660 Temperature: 1.150000 Total energy: -335.450450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.450450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.936493 (E_RNA) where: Base-Base interactions energy: -236.092 where: short stacking energy: -93.945 Base-Backbone interact. energy: -0.477 local terms energy: -99.367814 where: bonds (distance) C4'-P energy: -17.783 bonds (distance) P-C4' energy: -17.639 flat angles C4'-P-C4' energy: -24.969 flat angles P-C4'-P energy: -19.333 tors. eta vs tors. theta energy: -19.643 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 660 Temperature: 1.200000 Total energy: -337.078822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.078822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.078822 (E_RNA) where: Base-Base interactions energy: -238.973 where: short stacking energy: -96.876 Base-Backbone interact. energy: 2.806 local terms energy: -100.911779 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -17.453 flat angles P-C4'-P energy: -16.724 tors. eta vs tors. theta energy: -18.828 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 660 Temperature: 1.250000 Total energy: -311.307177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.307177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.725486 (E_RNA) where: Base-Base interactions energy: -209.263 where: short stacking energy: -84.816 Base-Backbone interact. energy: -0.296 local terms energy: -102.562313 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -22.692 flat angles C4'-P-C4' energy: -26.370 flat angles P-C4'-P energy: -15.783 tors. eta vs tors. theta energy: -11.738 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 660 Temperature: 1.300000 Total energy: -304.643512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.643512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.816690 (E_RNA) where: Base-Base interactions energy: -209.063 where: short stacking energy: -79.393 Base-Backbone interact. energy: 0.486 local terms energy: -97.431974 where: bonds (distance) C4'-P energy: -24.170 bonds (distance) P-C4' energy: -21.913 flat angles C4'-P-C4' energy: -17.062 flat angles P-C4'-P energy: -16.585 tors. eta vs tors. theta energy: -17.702 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.193 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 660 Temperature: 1.350000 Total energy: -290.875245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.875245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.900542 (E_RNA) where: Base-Base interactions energy: -209.075 where: short stacking energy: -82.027 Base-Backbone interact. energy: -0.634 local terms energy: -87.192163 where: bonds (distance) C4'-P energy: -12.158 bonds (distance) P-C4' energy: -23.329 flat angles C4'-P-C4' energy: -21.880 flat angles P-C4'-P energy: -8.321 tors. eta vs tors. theta energy: -21.505 Dist. restrs. and SS energy: 6.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 661 Temperature: 0.900000 Total energy: -405.028369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.028369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.180099 (E_RNA) where: Base-Base interactions energy: -282.824 where: short stacking energy: -115.715 Base-Backbone interact. energy: -1.451 local terms energy: -121.024591 where: bonds (distance) C4'-P energy: -27.929 bonds (distance) P-C4' energy: -28.101 flat angles C4'-P-C4' energy: -27.386 flat angles P-C4'-P energy: -9.918 tors. eta vs tors. theta energy: -27.691 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 661 Temperature: 0.950000 Total energy: -380.260046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.260046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.405010 (E_RNA) where: Base-Base interactions energy: -270.691 where: short stacking energy: -106.830 Base-Backbone interact. energy: -2.650 local terms energy: -107.064140 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -21.963 flat angles C4'-P-C4' energy: -23.998 flat angles P-C4'-P energy: -17.050 tors. eta vs tors. theta energy: -18.459 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 661 Temperature: 1.000000 Total energy: -379.251673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.251673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.481051 (E_RNA) where: Base-Base interactions energy: -254.934 where: short stacking energy: -102.418 Base-Backbone interact. energy: -1.043 local terms energy: -123.504345 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: -24.282 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 661 Temperature: 1.050000 Total energy: -376.662807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.662807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.295128 (E_RNA) where: Base-Base interactions energy: -257.541 where: short stacking energy: -104.476 Base-Backbone interact. energy: -0.764 local terms energy: -118.990058 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -24.129 flat angles C4'-P-C4' energy: -21.315 flat angles P-C4'-P energy: -19.342 tors. eta vs tors. theta energy: -27.362 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 661 Temperature: 1.100000 Total energy: -351.600704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.600704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.821189 (E_RNA) where: Base-Base interactions energy: -241.580 where: short stacking energy: -103.883 Base-Backbone interact. energy: -0.600 local terms energy: -109.640446 where: bonds (distance) C4'-P energy: -21.252 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -13.950 tors. eta vs tors. theta energy: -19.128 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 661 Temperature: 1.150000 Total energy: -339.340179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.340179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.649176 (E_RNA) where: Base-Base interactions energy: -229.984 where: short stacking energy: -106.929 Base-Backbone interact. energy: 0.198 local terms energy: -109.863080 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -18.459 flat angles C4'-P-C4' energy: -23.004 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: -23.293 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 661 Temperature: 1.200000 Total energy: -331.889464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.889464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.114181 (E_RNA) where: Base-Base interactions energy: -227.238 where: short stacking energy: -96.470 Base-Backbone interact. energy: -0.639 local terms energy: -104.237484 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -22.782 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -19.901 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 661 Temperature: 1.250000 Total energy: -310.454073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.454073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.007122 (E_RNA) where: Base-Base interactions energy: -215.276 where: short stacking energy: -93.104 Base-Backbone interact. energy: -1.073 local terms energy: -98.050587 where: bonds (distance) C4'-P energy: -17.572 bonds (distance) P-C4' energy: -22.058 flat angles C4'-P-C4' energy: -26.505 flat angles P-C4'-P energy: -16.119 tors. eta vs tors. theta energy: -15.796 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.392 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 661 Temperature: 1.300000 Total energy: -297.479782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.479782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.629339 (E_RNA) where: Base-Base interactions energy: -201.132 where: short stacking energy: -74.661 Base-Backbone interact. energy: -0.971 local terms energy: -96.469250 where: bonds (distance) C4'-P energy: -23.877 bonds (distance) P-C4' energy: -19.061 flat angles C4'-P-C4' energy: -23.287 flat angles P-C4'-P energy: -14.758 tors. eta vs tors. theta energy: -15.486 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.942 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 661 Temperature: 1.350000 Total energy: -247.223518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.223518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.435564 (E_RNA) where: Base-Base interactions energy: -176.025 where: short stacking energy: -70.542 Base-Backbone interact. energy: -0.233 local terms energy: -77.373985 where: bonds (distance) C4'-P energy: -15.450 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -14.538 flat angles P-C4'-P energy: -11.886 tors. eta vs tors. theta energy: -15.952 Dist. restrs. and SS energy: 6.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 662 Temperature: 0.900000 Total energy: -412.225961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.225961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.281106 (E_RNA) where: Base-Base interactions energy: -291.045 where: short stacking energy: -120.849 Base-Backbone interact. energy: -0.539 local terms energy: -120.696891 where: bonds (distance) C4'-P energy: -19.265 bonds (distance) P-C4' energy: -30.484 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -16.523 tors. eta vs tors. theta energy: -24.948 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 662 Temperature: 0.950000 Total energy: -403.554768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.554768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.631854 (E_RNA) where: Base-Base interactions energy: -282.832 where: short stacking energy: -117.514 Base-Backbone interact. energy: -0.645 local terms energy: -120.154656 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -22.700 flat angles P-C4'-P energy: -12.912 tors. eta vs tors. theta energy: -29.976 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 662 Temperature: 1.000000 Total energy: -410.718970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.718970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.905827 (E_RNA) where: Base-Base interactions energy: -278.837 where: short stacking energy: -119.899 Base-Backbone interact. energy: -1.214 local terms energy: -130.855515 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -26.540 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -32.984 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 662 Temperature: 1.050000 Total energy: -364.677853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.677853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.908290 (E_RNA) where: Base-Base interactions energy: -239.704 where: short stacking energy: -107.846 Base-Backbone interact. energy: -2.610 local terms energy: -122.593747 where: bonds (distance) C4'-P energy: -20.549 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -28.219 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 662 Temperature: 1.100000 Total energy: -354.898593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.898593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.944963 (E_RNA) where: Base-Base interactions energy: -244.493 where: short stacking energy: -103.909 Base-Backbone interact. energy: -0.070 local terms energy: -110.536241 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -20.097 flat angles C4'-P-C4' energy: -26.257 flat angles P-C4'-P energy: -16.671 tors. eta vs tors. theta energy: -22.012 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 662 Temperature: 1.150000 Total energy: -346.159545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.159545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.217242 (E_RNA) where: Base-Base interactions energy: -238.419 where: short stacking energy: -94.310 Base-Backbone interact. energy: -0.631 local terms energy: -107.167509 where: bonds (distance) C4'-P energy: -18.171 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -23.971 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -24.439 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 662 Temperature: 1.200000 Total energy: -318.843538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.843538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.948104 (E_RNA) where: Base-Base interactions energy: -221.293 where: short stacking energy: -91.061 Base-Backbone interact. energy: -0.446 local terms energy: -97.209140 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -21.420 flat angles P-C4'-P energy: -13.941 tors. eta vs tors. theta energy: -16.814 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 662 Temperature: 1.250000 Total energy: -318.985502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.985502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.044157 (E_RNA) where: Base-Base interactions energy: -218.534 where: short stacking energy: -87.031 Base-Backbone interact. energy: 2.254 local terms energy: -104.243616 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -24.088 flat angles P-C4'-P energy: -12.994 tors. eta vs tors. theta energy: -18.367 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.480 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 662 Temperature: 1.300000 Total energy: -246.740752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.740752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.540777 (E_RNA) where: Base-Base interactions energy: -148.238 where: short stacking energy: -64.307 Base-Backbone interact. energy: -0.691 local terms energy: -108.611579 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -22.777 flat angles C4'-P-C4' energy: -28.226 flat angles P-C4'-P energy: -19.104 tors. eta vs tors. theta energy: -14.041 Dist. restrs. and SS energy: 10.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 662 Temperature: 1.350000 Total energy: -299.252206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.252206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.819569 (E_RNA) where: Base-Base interactions energy: -207.668 where: short stacking energy: -80.086 Base-Backbone interact. energy: -0.249 local terms energy: -92.040637 where: bonds (distance) C4'-P energy: -22.131 bonds (distance) P-C4' energy: -21.791 flat angles C4'-P-C4' energy: -20.723 flat angles P-C4'-P energy: -16.405 tors. eta vs tors. theta energy: -10.991 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 663 Temperature: 0.900000 Total energy: -409.039016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.039016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.116154 (E_RNA) where: Base-Base interactions energy: -281.565 where: short stacking energy: -109.745 Base-Backbone interact. energy: -0.765 local terms energy: -126.786402 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -27.929 flat angles C4'-P-C4' energy: -29.093 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: -23.346 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 663 Temperature: 0.950000 Total energy: -406.714318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.714318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.715720 (E_RNA) where: Base-Base interactions energy: -272.587 where: short stacking energy: -118.383 Base-Backbone interact. energy: -0.210 local terms energy: -133.919684 where: bonds (distance) C4'-P energy: -25.959 bonds (distance) P-C4' energy: -30.809 flat angles C4'-P-C4' energy: -24.877 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -34.790 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 663 Temperature: 1.000000 Total energy: -400.646022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.646022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.731845 (E_RNA) where: Base-Base interactions energy: -277.028 where: short stacking energy: -118.149 Base-Backbone interact. energy: -2.397 local terms energy: -121.307011 where: bonds (distance) C4'-P energy: -25.806 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -22.607 flat angles P-C4'-P energy: -18.266 tors. eta vs tors. theta energy: -29.690 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 663 Temperature: 1.050000 Total energy: -366.443458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.443458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.535962 (E_RNA) where: Base-Base interactions energy: -248.441 where: short stacking energy: -109.509 Base-Backbone interact. energy: 0.554 local terms energy: -119.284787 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -31.955 flat angles P-C4'-P energy: -13.687 tors. eta vs tors. theta energy: -28.997 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 663 Temperature: 1.100000 Total energy: -353.614484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.614484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.039626 (E_RNA) where: Base-Base interactions energy: -247.027 where: short stacking energy: -108.308 Base-Backbone interact. energy: -1.283 local terms energy: -105.728733 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -27.749 flat angles C4'-P-C4' energy: -21.044 flat angles P-C4'-P energy: -12.944 tors. eta vs tors. theta energy: -23.554 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 663 Temperature: 1.150000 Total energy: -325.738907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.738907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.783570 (E_RNA) where: Base-Base interactions energy: -225.447 where: short stacking energy: -88.035 Base-Backbone interact. energy: -0.803 local terms energy: -99.533923 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -28.789 flat angles C4'-P-C4' energy: -11.411 flat angles P-C4'-P energy: -17.061 tors. eta vs tors. theta energy: -16.438 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 663 Temperature: 1.200000 Total energy: -313.163024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.163024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.225848 (E_RNA) where: Base-Base interactions energy: -219.288 where: short stacking energy: -76.490 Base-Backbone interact. energy: -0.546 local terms energy: -93.391742 where: bonds (distance) C4'-P energy: -14.174 bonds (distance) P-C4' energy: -24.623 flat angles C4'-P-C4' energy: -19.234 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -13.443 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 663 Temperature: 1.250000 Total energy: -312.386554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.386554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.486453 (E_RNA) where: Base-Base interactions energy: -221.306 where: short stacking energy: -91.363 Base-Backbone interact. energy: 0.262 local terms energy: -93.105036 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -15.951 flat angles C4'-P-C4' energy: -25.041 flat angles P-C4'-P energy: -11.584 tors. eta vs tors. theta energy: -20.173 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.663 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 663 Temperature: 1.300000 Total energy: -260.376918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.376918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.312402 (E_RNA) where: Base-Base interactions energy: -172.566 where: short stacking energy: -76.537 Base-Backbone interact. energy: -0.361 local terms energy: -93.385045 where: bonds (distance) C4'-P energy: -21.998 bonds (distance) P-C4' energy: -18.964 flat angles C4'-P-C4' energy: -27.709 flat angles P-C4'-P energy: -10.396 tors. eta vs tors. theta energy: -14.318 Dist. restrs. and SS energy: 5.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 663 Temperature: 1.350000 Total energy: -295.760932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.760932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.081174 (E_RNA) where: Base-Base interactions energy: -206.479 where: short stacking energy: -74.253 Base-Backbone interact. energy: -0.188 local terms energy: -89.414441 where: bonds (distance) C4'-P energy: -16.114 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -16.867 flat angles P-C4'-P energy: -14.525 tors. eta vs tors. theta energy: -15.241 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 664 Temperature: 0.900000 Total energy: -405.795251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.795251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.904861 (E_RNA) where: Base-Base interactions energy: -282.506 where: short stacking energy: -109.466 Base-Backbone interact. energy: -0.519 local terms energy: -122.879672 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -23.887 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 664 Temperature: 0.950000 Total energy: -394.867401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.867401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.207651 (E_RNA) where: Base-Base interactions energy: -260.634 where: short stacking energy: -114.856 Base-Backbone interact. energy: -0.516 local terms energy: -134.057313 where: bonds (distance) C4'-P energy: -27.529 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -18.094 tors. eta vs tors. theta energy: -32.632 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 664 Temperature: 1.000000 Total energy: -371.992084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.992084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.155970 (E_RNA) where: Base-Base interactions energy: -248.107 where: short stacking energy: -106.312 Base-Backbone interact. energy: 0.409 local terms energy: -124.916130 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -25.286 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -28.893 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 664 Temperature: 1.050000 Total energy: -386.695577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.695577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.771046 (E_RNA) where: Base-Base interactions energy: -275.479 where: short stacking energy: -111.444 Base-Backbone interact. energy: -1.506 local terms energy: -109.785482 where: bonds (distance) C4'-P energy: -17.911 bonds (distance) P-C4' energy: -23.147 flat angles C4'-P-C4' energy: -21.397 flat angles P-C4'-P energy: -16.897 tors. eta vs tors. theta energy: -30.433 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 664 Temperature: 1.100000 Total energy: -339.052797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.052797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.431120 (E_RNA) where: Base-Base interactions energy: -224.917 where: short stacking energy: -93.740 Base-Backbone interact. energy: -1.010 local terms energy: -113.503501 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -23.053 flat angles P-C4'-P energy: -15.340 tors. eta vs tors. theta energy: -24.336 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 664 Temperature: 1.150000 Total energy: -360.142991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.142991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.266444 (E_RNA) where: Base-Base interactions energy: -252.998 where: short stacking energy: -96.380 Base-Backbone interact. energy: -2.519 local terms energy: -104.749471 where: bonds (distance) C4'-P energy: -19.760 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -23.192 flat angles P-C4'-P energy: -14.836 tors. eta vs tors. theta energy: -21.551 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 664 Temperature: 1.200000 Total energy: -309.684001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.684001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.684001 (E_RNA) where: Base-Base interactions energy: -208.144 where: short stacking energy: -86.245 Base-Backbone interact. energy: -0.006 local terms energy: -103.174463 where: bonds (distance) C4'-P energy: -22.312 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -21.475 flat angles P-C4'-P energy: -12.567 tors. eta vs tors. theta energy: -22.056 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.640 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 664 Temperature: 1.250000 Total energy: -328.201117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.201117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.291923 (E_RNA) where: Base-Base interactions energy: -238.305 where: short stacking energy: -86.522 Base-Backbone interact. energy: -0.468 local terms energy: -89.519333 where: bonds (distance) C4'-P energy: -12.324 bonds (distance) P-C4' energy: -22.667 flat angles C4'-P-C4' energy: -25.349 flat angles P-C4'-P energy: -14.626 tors. eta vs tors. theta energy: -14.553 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 664 Temperature: 1.300000 Total energy: -301.502737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.502737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.828476 (E_RNA) where: Base-Base interactions energy: -206.350 where: short stacking energy: -71.731 Base-Backbone interact. energy: -0.514 local terms energy: -94.964481 where: bonds (distance) C4'-P energy: -19.724 bonds (distance) P-C4' energy: -20.870 flat angles C4'-P-C4' energy: -17.261 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -17.840 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 664 Temperature: 1.350000 Total energy: -254.458176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.458176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.282012 (E_RNA) where: Base-Base interactions energy: -179.703 where: short stacking energy: -74.819 Base-Backbone interact. energy: -0.632 local terms energy: -77.946897 where: bonds (distance) C4'-P energy: -16.280 bonds (distance) P-C4' energy: -17.146 flat angles C4'-P-C4' energy: -22.570 flat angles P-C4'-P energy: -7.879 tors. eta vs tors. theta energy: -14.071 Dist. restrs. and SS energy: 3.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 665 Temperature: 0.900000 Total energy: -418.547064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.547064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.832561 (E_RNA) where: Base-Base interactions energy: -296.525 where: short stacking energy: -125.570 Base-Backbone interact. energy: -1.153 local terms energy: -121.154668 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -25.666 flat angles P-C4'-P energy: -14.174 tors. eta vs tors. theta energy: -32.569 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 665 Temperature: 0.950000 Total energy: -399.080653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.080653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.171481 (E_RNA) where: Base-Base interactions energy: -271.484 where: short stacking energy: -122.667 Base-Backbone interact. energy: -0.328 local terms energy: -127.358796 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -22.394 flat angles C4'-P-C4' energy: -26.069 flat angles P-C4'-P energy: -16.808 tors. eta vs tors. theta energy: -33.613 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 665 Temperature: 1.000000 Total energy: -364.440529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.440529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.647220 (E_RNA) where: Base-Base interactions energy: -251.417 where: short stacking energy: -108.726 Base-Backbone interact. energy: -1.206 local terms energy: -112.969693 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -22.161 flat angles P-C4'-P energy: -18.955 tors. eta vs tors. theta energy: -24.162 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.945 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 665 Temperature: 1.050000 Total energy: -385.355409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.355409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.411420 (E_RNA) where: Base-Base interactions energy: -269.410 where: short stacking energy: -100.624 Base-Backbone interact. energy: 2.971 local terms energy: -118.972653 where: bonds (distance) C4'-P energy: -28.108 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -25.435 flat angles P-C4'-P energy: -18.447 tors. eta vs tors. theta energy: -22.026 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 665 Temperature: 1.100000 Total energy: -337.129397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.129397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.570091 (E_RNA) where: Base-Base interactions energy: -224.132 where: short stacking energy: -91.406 Base-Backbone interact. energy: 0.258 local terms energy: -113.696419 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -24.929 flat angles C4'-P-C4' energy: -31.025 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -15.448 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 665 Temperature: 1.150000 Total energy: -320.946675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.946675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.021444 (E_RNA) where: Base-Base interactions energy: -224.360 where: short stacking energy: -89.012 Base-Backbone interact. energy: -1.946 local terms energy: -95.915843 where: bonds (distance) C4'-P energy: -19.882 bonds (distance) P-C4' energy: -21.782 flat angles C4'-P-C4' energy: -25.860 flat angles P-C4'-P energy: -12.537 tors. eta vs tors. theta energy: -15.854 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.200 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 665 Temperature: 1.200000 Total energy: -358.226798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.226798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.259765 (E_RNA) where: Base-Base interactions energy: -257.521 where: short stacking energy: -107.804 Base-Backbone interact. energy: -2.328 local terms energy: -98.411208 where: bonds (distance) C4'-P energy: -18.331 bonds (distance) P-C4' energy: -16.070 flat angles C4'-P-C4' energy: -25.677 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: -22.739 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 665 Temperature: 1.250000 Total energy: -320.506977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.506977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.990167 (E_RNA) where: Base-Base interactions energy: -216.207 where: short stacking energy: -91.613 Base-Backbone interact. energy: -0.354 local terms energy: -106.428522 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -18.517 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -18.103 Dist. restrs. and SS energy: 2.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 665 Temperature: 1.300000 Total energy: -309.257136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.257136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.388285 (E_RNA) where: Base-Base interactions energy: -212.516 where: short stacking energy: -82.892 Base-Backbone interact. energy: -0.751 local terms energy: -96.121666 where: bonds (distance) C4'-P energy: -20.800 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -21.995 flat angles P-C4'-P energy: -12.553 tors. eta vs tors. theta energy: -13.969 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 665 Temperature: 1.350000 Total energy: -275.185846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.185846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.850313 (E_RNA) where: Base-Base interactions energy: -187.069 where: short stacking energy: -75.881 Base-Backbone interact. energy: -0.870 local terms energy: -95.910993 where: bonds (distance) C4'-P energy: -22.626 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -19.827 flat angles P-C4'-P energy: -10.996 tors. eta vs tors. theta energy: -16.293 Dist. restrs. and SS energy: 8.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 666 Temperature: 0.900000 Total energy: -417.384984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.384984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.430038 (E_RNA) where: Base-Base interactions energy: -298.291 where: short stacking energy: -124.485 Base-Backbone interact. energy: -2.664 local terms energy: -116.475030 where: bonds (distance) C4'-P energy: -20.435 bonds (distance) P-C4' energy: -22.294 flat angles C4'-P-C4' energy: -27.649 flat angles P-C4'-P energy: -17.401 tors. eta vs tors. theta energy: -28.695 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 666 Temperature: 0.950000 Total energy: -364.849160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.849160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.294005 (E_RNA) where: Base-Base interactions energy: -242.377 where: short stacking energy: -101.011 Base-Backbone interact. energy: 0.280 local terms energy: -123.196964 where: bonds (distance) C4'-P energy: -30.032 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -23.187 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: -25.321 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 666 Temperature: 1.000000 Total energy: -379.525572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.525572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.757144 (E_RNA) where: Base-Base interactions energy: -262.101 where: short stacking energy: -110.098 Base-Backbone interact. energy: -1.010 local terms energy: -116.646322 where: bonds (distance) C4'-P energy: -24.556 bonds (distance) P-C4' energy: -22.987 flat angles C4'-P-C4' energy: -26.619 flat angles P-C4'-P energy: -17.575 tors. eta vs tors. theta energy: -24.909 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 666 Temperature: 1.050000 Total energy: -369.390724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.390724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.756256 (E_RNA) where: Base-Base interactions energy: -259.831 where: short stacking energy: -119.088 Base-Backbone interact. energy: -0.359 local terms energy: -110.560859 where: bonds (distance) C4'-P energy: -17.367 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -24.239 flat angles P-C4'-P energy: -18.669 tors. eta vs tors. theta energy: -27.207 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.995 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 666 Temperature: 1.100000 Total energy: -329.800920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.800920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.911345 (E_RNA) where: Base-Base interactions energy: -229.126 where: short stacking energy: -87.809 Base-Backbone interact. energy: 0.125 local terms energy: -101.162053 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -26.694 flat angles C4'-P-C4' energy: -23.837 flat angles P-C4'-P energy: -11.363 tors. eta vs tors. theta energy: -18.013 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 666 Temperature: 1.150000 Total energy: -333.018248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.018248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.707169 (E_RNA) where: Base-Base interactions energy: -218.554 where: short stacking energy: -91.295 Base-Backbone interact. energy: -0.129 local terms energy: -115.024235 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -28.867 flat angles P-C4'-P energy: -16.780 tors. eta vs tors. theta energy: -17.890 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 666 Temperature: 1.200000 Total energy: -323.146732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.146732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.376289 (E_RNA) where: Base-Base interactions energy: -213.156 where: short stacking energy: -80.804 Base-Backbone interact. energy: -0.018 local terms energy: -110.480947 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -23.710 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -17.628 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 666 Temperature: 1.250000 Total energy: -347.582221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.582221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.588143 (E_RNA) where: Base-Base interactions energy: -239.112 where: short stacking energy: -86.366 Base-Backbone interact. energy: -1.403 local terms energy: -107.073514 where: bonds (distance) C4'-P energy: -15.076 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -28.233 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -18.856 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 666 Temperature: 1.300000 Total energy: -310.644168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.644168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.193871 (E_RNA) where: Base-Base interactions energy: -209.534 where: short stacking energy: -90.069 Base-Backbone interact. energy: -1.194 local terms energy: -107.466521 where: bonds (distance) C4'-P energy: -18.803 bonds (distance) P-C4' energy: -22.829 flat angles C4'-P-C4' energy: -24.509 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -24.502 Dist. restrs. and SS energy: 7.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 666 Temperature: 1.350000 Total energy: -305.843040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.843040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.073734 (E_RNA) where: Base-Base interactions energy: -212.803 where: short stacking energy: -73.841 Base-Backbone interact. energy: -0.711 local terms energy: -92.560264 where: bonds (distance) C4'-P energy: -16.872 bonds (distance) P-C4' energy: -22.000 flat angles C4'-P-C4' energy: -25.197 flat angles P-C4'-P energy: -15.789 tors. eta vs tors. theta energy: -12.702 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 667 Temperature: 0.900000 Total energy: -407.889038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.889038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.986926 (E_RNA) where: Base-Base interactions energy: -279.945 where: short stacking energy: -122.591 Base-Backbone interact. energy: -2.596 local terms energy: -125.446002 where: bonds (distance) C4'-P energy: -18.962 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -29.519 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 667 Temperature: 0.950000 Total energy: -394.367964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.367964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.458969 (E_RNA) where: Base-Base interactions energy: -276.838 where: short stacking energy: -113.151 Base-Backbone interact. energy: -1.201 local terms energy: -116.419607 where: bonds (distance) C4'-P energy: -16.254 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -26.524 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -28.332 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 667 Temperature: 1.000000 Total energy: -368.638397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.638397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.770557 (E_RNA) where: Base-Base interactions energy: -246.775 where: short stacking energy: -100.422 Base-Backbone interact. energy: -1.153 local terms energy: -120.843117 where: bonds (distance) C4'-P energy: -25.508 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -26.241 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -23.869 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 667 Temperature: 1.050000 Total energy: -351.575957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.575957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.771602 (E_RNA) where: Base-Base interactions energy: -244.240 where: short stacking energy: -107.562 Base-Backbone interact. energy: -0.143 local terms energy: -107.741983 where: bonds (distance) C4'-P energy: -26.588 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -18.386 flat angles P-C4'-P energy: -11.911 tors. eta vs tors. theta energy: -23.421 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 667 Temperature: 1.100000 Total energy: -339.471948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.471948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.505606 (E_RNA) where: Base-Base interactions energy: -234.666 where: short stacking energy: -96.901 Base-Backbone interact. energy: -0.072 local terms energy: -105.483492 where: bonds (distance) C4'-P energy: -23.351 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -22.373 flat angles P-C4'-P energy: -16.775 tors. eta vs tors. theta energy: -18.649 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.716 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 667 Temperature: 1.150000 Total energy: -302.178243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.178243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.383773 (E_RNA) where: Base-Base interactions energy: -214.357 where: short stacking energy: -79.293 Base-Backbone interact. energy: -0.798 local terms energy: -87.228449 where: bonds (distance) C4'-P energy: -19.549 bonds (distance) P-C4' energy: -18.426 flat angles C4'-P-C4' energy: -24.567 flat angles P-C4'-P energy: -12.817 tors. eta vs tors. theta energy: -11.870 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 667 Temperature: 1.200000 Total energy: -311.001027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.001027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.070645 (E_RNA) where: Base-Base interactions energy: -214.916 where: short stacking energy: -83.357 Base-Backbone interact. energy: 0.679 local terms energy: -96.834464 where: bonds (distance) C4'-P energy: -17.134 bonds (distance) P-C4' energy: -26.228 flat angles C4'-P-C4' energy: -25.676 flat angles P-C4'-P energy: -14.549 tors. eta vs tors. theta energy: -13.248 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 667 Temperature: 1.250000 Total energy: -328.605674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.605674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.691634 (E_RNA) where: Base-Base interactions energy: -240.564 where: short stacking energy: -94.109 Base-Backbone interact. energy: -0.388 local terms energy: -87.739698 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -20.002 flat angles C4'-P-C4' energy: -13.818 flat angles P-C4'-P energy: -12.155 tors. eta vs tors. theta energy: -15.373 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 667 Temperature: 1.300000 Total energy: -301.675975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.675975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.097874 (E_RNA) where: Base-Base interactions energy: -206.312 where: short stacking energy: -87.673 Base-Backbone interact. energy: -1.365 local terms energy: -100.421065 where: bonds (distance) C4'-P energy: -19.874 bonds (distance) P-C4' energy: -21.409 flat angles C4'-P-C4' energy: -26.609 flat angles P-C4'-P energy: -13.709 tors. eta vs tors. theta energy: -18.821 Dist. restrs. and SS energy: 6.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 667 Temperature: 1.350000 Total energy: -273.612388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.612388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.111133 (E_RNA) where: Base-Base interactions energy: -196.526 where: short stacking energy: -72.006 Base-Backbone interact. energy: -0.055 local terms energy: -77.529761 where: bonds (distance) C4'-P energy: -17.652 bonds (distance) P-C4' energy: -17.182 flat angles C4'-P-C4' energy: -20.084 flat angles P-C4'-P energy: -11.627 tors. eta vs tors. theta energy: -10.985 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 668 Temperature: 0.900000 Total energy: -401.615323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.615323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.689705 (E_RNA) where: Base-Base interactions energy: -279.295 where: short stacking energy: -112.939 Base-Backbone interact. energy: -0.990 local terms energy: -121.404764 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -21.362 flat angles C4'-P-C4' energy: -27.179 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -27.824 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 668 Temperature: 0.950000 Total energy: -406.185711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.185711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.210734 (E_RNA) where: Base-Base interactions energy: -290.024 where: short stacking energy: -116.280 Base-Backbone interact. energy: 0.280 local terms energy: -116.466993 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -29.216 flat angles C4'-P-C4' energy: -24.571 flat angles P-C4'-P energy: -10.802 tors. eta vs tors. theta energy: -30.049 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 668 Temperature: 1.000000 Total energy: -367.330641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.330641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.611683 (E_RNA) where: Base-Base interactions energy: -248.501 where: short stacking energy: -102.513 Base-Backbone interact. energy: -1.118 local terms energy: -117.992695 where: bonds (distance) C4'-P energy: -21.417 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -17.453 tors. eta vs tors. theta energy: -28.717 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 668 Temperature: 1.050000 Total energy: -342.078622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.078622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.212211 (E_RNA) where: Base-Base interactions energy: -234.067 where: short stacking energy: -103.215 Base-Backbone interact. energy: -0.315 local terms energy: -108.614276 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -26.228 flat angles C4'-P-C4' energy: -19.683 flat angles P-C4'-P energy: -18.157 tors. eta vs tors. theta energy: -16.340 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.784 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 668 Temperature: 1.100000 Total energy: -348.023519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.023519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.237599 (E_RNA) where: Base-Base interactions energy: -234.415 where: short stacking energy: -98.015 Base-Backbone interact. energy: -0.104 local terms energy: -115.063368 where: bonds (distance) C4'-P energy: -15.365 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -24.040 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.345 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 668 Temperature: 1.150000 Total energy: -320.114737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.114737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.420419 (E_RNA) where: Base-Base interactions energy: -220.826 where: short stacking energy: -92.256 Base-Backbone interact. energy: 0.316 local terms energy: -100.398066 where: bonds (distance) C4'-P energy: -24.584 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -20.348 flat angles P-C4'-P energy: -15.789 tors. eta vs tors. theta energy: -14.397 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 668 Temperature: 1.200000 Total energy: -334.180783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.180783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.437810 (E_RNA) where: Base-Base interactions energy: -232.954 where: short stacking energy: -90.481 Base-Backbone interact. energy: 0.584 local terms energy: -102.067706 where: bonds (distance) C4'-P energy: -24.729 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -20.669 flat angles P-C4'-P energy: -11.696 tors. eta vs tors. theta energy: -20.262 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 668 Temperature: 1.250000 Total energy: -312.328484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.328484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.427215 (E_RNA) where: Base-Base interactions energy: -215.641 where: short stacking energy: -89.205 Base-Backbone interact. energy: 2.496 local terms energy: -99.282822 where: bonds (distance) C4'-P energy: -23.193 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -21.960 flat angles P-C4'-P energy: -14.225 tors. eta vs tors. theta energy: -12.824 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 668 Temperature: 1.300000 Total energy: -271.972289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.972289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.446027 (E_RNA) where: Base-Base interactions energy: -186.952 where: short stacking energy: -82.857 Base-Backbone interact. energy: -0.177 local terms energy: -87.317253 where: bonds (distance) C4'-P energy: -19.728 bonds (distance) P-C4' energy: -20.481 flat angles C4'-P-C4' energy: -20.846 flat angles P-C4'-P energy: -13.758 tors. eta vs tors. theta energy: -12.505 Dist. restrs. and SS energy: 2.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 668 Temperature: 1.350000 Total energy: -283.509782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.509782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.958651 (E_RNA) where: Base-Base interactions energy: -197.440 where: short stacking energy: -74.161 Base-Backbone interact. energy: -1.276 local terms energy: -91.242184 where: bonds (distance) C4'-P energy: -12.349 bonds (distance) P-C4' energy: -22.245 flat angles C4'-P-C4' energy: -22.813 flat angles P-C4'-P energy: -15.655 tors. eta vs tors. theta energy: -18.181 Dist. restrs. and SS energy: 6.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 669 Temperature: 0.900000 Total energy: -409.706315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.706315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.932923 (E_RNA) where: Base-Base interactions energy: -283.249 where: short stacking energy: -117.430 Base-Backbone interact. energy: -1.268 local terms energy: -125.416085 where: bonds (distance) C4'-P energy: -22.324 bonds (distance) P-C4' energy: -29.721 flat angles C4'-P-C4' energy: -24.009 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -28.784 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 669 Temperature: 0.950000 Total energy: -408.820531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.820531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.917518 (E_RNA) where: Base-Base interactions energy: -294.248 where: short stacking energy: -126.839 Base-Backbone interact. energy: -1.766 local terms energy: -112.902923 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -24.102 flat angles C4'-P-C4' energy: -26.804 flat angles P-C4'-P energy: -9.130 tors. eta vs tors. theta energy: -30.301 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 669 Temperature: 1.000000 Total energy: -377.085895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.085895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.251692 (E_RNA) where: Base-Base interactions energy: -258.430 where: short stacking energy: -106.289 Base-Backbone interact. energy: -1.864 local terms energy: -116.957827 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -24.881 flat angles P-C4'-P energy: -16.686 tors. eta vs tors. theta energy: -25.825 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 669 Temperature: 1.050000 Total energy: -366.429882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.429882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.521657 (E_RNA) where: Base-Base interactions energy: -245.838 where: short stacking energy: -119.366 Base-Backbone interact. energy: -1.723 local terms energy: -119.974667 where: bonds (distance) C4'-P energy: -15.970 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -27.418 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -29.816 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.014 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 669 Temperature: 1.100000 Total energy: -342.285021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.285021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.335480 (E_RNA) where: Base-Base interactions energy: -224.283 where: short stacking energy: -92.891 Base-Backbone interact. energy: -1.111 local terms energy: -116.941773 where: bonds (distance) C4'-P energy: -24.974 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -27.152 flat angles P-C4'-P energy: -18.932 tors. eta vs tors. theta energy: -20.975 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 669 Temperature: 1.150000 Total energy: -340.768983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.768983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.971592 (E_RNA) where: Base-Base interactions energy: -233.074 where: short stacking energy: -92.024 Base-Backbone interact. energy: -2.227 local terms energy: -105.670825 where: bonds (distance) C4'-P energy: -22.059 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -21.336 flat angles P-C4'-P energy: -13.081 tors. eta vs tors. theta energy: -24.502 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 669 Temperature: 1.200000 Total energy: -301.770904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.770904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.246884 (E_RNA) where: Base-Base interactions energy: -209.399 where: short stacking energy: -81.804 Base-Backbone interact. energy: -0.795 local terms energy: -92.748800 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -20.578 flat angles P-C4'-P energy: -11.534 tors. eta vs tors. theta energy: -10.329 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.696 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 669 Temperature: 1.250000 Total energy: -320.665489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.665489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.863715 (E_RNA) where: Base-Base interactions energy: -214.704 where: short stacking energy: -82.452 Base-Backbone interact. energy: 0.168 local terms energy: -106.328081 where: bonds (distance) C4'-P energy: -20.228 bonds (distance) P-C4' energy: -31.125 flat angles C4'-P-C4' energy: -21.143 flat angles P-C4'-P energy: -16.125 tors. eta vs tors. theta energy: -17.707 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 669 Temperature: 1.300000 Total energy: -309.210428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.210428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.225640 (E_RNA) where: Base-Base interactions energy: -219.442 where: short stacking energy: -86.683 Base-Backbone interact. energy: -0.773 local terms energy: -89.011016 where: bonds (distance) C4'-P energy: -22.511 bonds (distance) P-C4' energy: -18.207 flat angles C4'-P-C4' energy: -18.533 flat angles P-C4'-P energy: -11.406 tors. eta vs tors. theta energy: -18.354 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 669 Temperature: 1.350000 Total energy: -290.424612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.424612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.537516 (E_RNA) where: Base-Base interactions energy: -199.432 where: short stacking energy: -71.476 Base-Backbone interact. energy: -1.280 local terms energy: -96.825780 where: bonds (distance) C4'-P energy: -20.101 bonds (distance) P-C4' energy: -24.609 flat angles C4'-P-C4' energy: -24.102 flat angles P-C4'-P energy: -13.876 tors. eta vs tors. theta energy: -14.138 Dist. restrs. and SS energy: 7.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 670 Temperature: 0.900000 Total energy: -414.100471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.100471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.267592 (E_RNA) where: Base-Base interactions energy: -291.663 where: short stacking energy: -131.208 Base-Backbone interact. energy: -1.040 local terms energy: -121.564330 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -23.023 flat angles P-C4'-P energy: -16.197 tors. eta vs tors. theta energy: -33.058 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 670 Temperature: 0.950000 Total energy: -387.026588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.026588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.220860 (E_RNA) where: Base-Base interactions energy: -273.836 where: short stacking energy: -113.898 Base-Backbone interact. energy: -0.893 local terms energy: -112.492313 where: bonds (distance) C4'-P energy: -20.382 bonds (distance) P-C4' energy: -19.311 flat angles C4'-P-C4' energy: -23.331 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -27.159 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 670 Temperature: 1.000000 Total energy: -365.119949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.119949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.265898 (E_RNA) where: Base-Base interactions energy: -233.851 where: short stacking energy: -105.399 Base-Backbone interact. energy: -1.374 local terms energy: -130.833809 where: bonds (distance) C4'-P energy: -24.990 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: -27.594 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.793 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 670 Temperature: 1.050000 Total energy: -390.603334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.603334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.754938 (E_RNA) where: Base-Base interactions energy: -262.448 where: short stacking energy: -106.022 Base-Backbone interact. energy: -1.860 local terms energy: -126.446772 where: bonds (distance) C4'-P energy: -25.971 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -17.327 tors. eta vs tors. theta energy: -28.880 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 670 Temperature: 1.100000 Total energy: -355.467120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.467120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.613566 (E_RNA) where: Base-Base interactions energy: -243.994 where: short stacking energy: -97.149 Base-Backbone interact. energy: -1.247 local terms energy: -110.372812 where: bonds (distance) C4'-P energy: -27.314 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -20.070 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -21.986 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 670 Temperature: 1.150000 Total energy: -345.249539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.249539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.435378 (E_RNA) where: Base-Base interactions energy: -235.126 where: short stacking energy: -101.114 Base-Backbone interact. energy: -0.574 local terms energy: -109.735511 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -23.721 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -9.353 tors. eta vs tors. theta energy: -21.493 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 670 Temperature: 1.200000 Total energy: -326.600287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.600287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.782822 (E_RNA) where: Base-Base interactions energy: -228.915 where: short stacking energy: -99.068 Base-Backbone interact. energy: -0.241 local terms energy: -97.626982 where: bonds (distance) C4'-P energy: -10.144 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -23.432 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -17.858 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 670 Temperature: 1.250000 Total energy: -334.161266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.161266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.031726 (E_RNA) where: Base-Base interactions energy: -230.035 where: short stacking energy: -98.103 Base-Backbone interact. energy: 0.206 local terms energy: -105.202460 where: bonds (distance) C4'-P energy: -22.038 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -26.039 flat angles P-C4'-P energy: -11.189 tors. eta vs tors. theta energy: -18.777 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 670 Temperature: 1.300000 Total energy: -304.446554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.446554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.534533 (E_RNA) where: Base-Base interactions energy: -218.278 where: short stacking energy: -83.399 Base-Backbone interact. energy: -0.893 local terms energy: -85.363794 where: bonds (distance) C4'-P energy: -15.922 bonds (distance) P-C4' energy: -17.325 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -7.679 tors. eta vs tors. theta energy: -15.637 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 670 Temperature: 1.350000 Total energy: -277.307806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.307806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.389944 (E_RNA) where: Base-Base interactions energy: -188.373 where: short stacking energy: -81.088 Base-Backbone interact. energy: -0.189 local terms energy: -96.828593 where: bonds (distance) C4'-P energy: -20.096 bonds (distance) P-C4' energy: -25.269 flat angles C4'-P-C4' energy: -19.365 flat angles P-C4'-P energy: -13.454 tors. eta vs tors. theta energy: -18.645 Dist. restrs. and SS energy: 8.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 671 Temperature: 0.900000 Total energy: -411.550667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.550667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.761385 (E_RNA) where: Base-Base interactions energy: -286.164 where: short stacking energy: -113.894 Base-Backbone interact. energy: -0.917 local terms energy: -124.680195 where: bonds (distance) C4'-P energy: -24.966 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -25.700 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -27.343 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 671 Temperature: 0.950000 Total energy: -402.732338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.732338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.835294 (E_RNA) where: Base-Base interactions energy: -280.151 where: short stacking energy: -119.658 Base-Backbone interact. energy: 0.074 local terms energy: -122.758632 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -26.302 flat angles P-C4'-P energy: -17.262 tors. eta vs tors. theta energy: -27.182 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 671 Temperature: 1.000000 Total energy: -363.181466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.181466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.281764 (E_RNA) where: Base-Base interactions energy: -241.854 where: short stacking energy: -104.495 Base-Backbone interact. energy: 0.411 local terms energy: -123.138336 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -28.622 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -13.056 tors. eta vs tors. theta energy: -28.557 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.300 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 671 Temperature: 1.050000 Total energy: -370.059985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.059985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.085784 (E_RNA) where: Base-Base interactions energy: -260.074 where: short stacking energy: -103.878 Base-Backbone interact. energy: -2.073 local terms energy: -107.938337 where: bonds (distance) C4'-P energy: -19.131 bonds (distance) P-C4' energy: -22.230 flat angles C4'-P-C4' energy: -24.494 flat angles P-C4'-P energy: -17.327 tors. eta vs tors. theta energy: -24.756 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 671 Temperature: 1.100000 Total energy: -369.689125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.689125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.826288 (E_RNA) where: Base-Base interactions energy: -245.441 where: short stacking energy: -102.211 Base-Backbone interact. energy: -1.032 local terms energy: -123.353524 where: bonds (distance) C4'-P energy: -23.256 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -25.952 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -27.393 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 671 Temperature: 1.150000 Total energy: -331.269379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.269379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.838695 (E_RNA) where: Base-Base interactions energy: -228.883 where: short stacking energy: -96.006 Base-Backbone interact. energy: -0.221 local terms energy: -102.734280 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -18.215 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -21.655 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 671 Temperature: 1.200000 Total energy: -320.435472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.435472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.666666 (E_RNA) where: Base-Base interactions energy: -227.435 where: short stacking energy: -95.531 Base-Backbone interact. energy: 0.597 local terms energy: -93.828400 where: bonds (distance) C4'-P energy: -18.415 bonds (distance) P-C4' energy: -22.148 flat angles C4'-P-C4' energy: -22.384 flat angles P-C4'-P energy: -13.642 tors. eta vs tors. theta energy: -17.239 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 671 Temperature: 1.250000 Total energy: -299.551019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.551019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.298933 (E_RNA) where: Base-Base interactions energy: -208.626 where: short stacking energy: -73.522 Base-Backbone interact. energy: -0.819 local terms energy: -90.853249 where: bonds (distance) C4'-P energy: -22.183 bonds (distance) P-C4' energy: -20.739 flat angles C4'-P-C4' energy: -20.937 flat angles P-C4'-P energy: -12.375 tors. eta vs tors. theta energy: -14.621 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 671 Temperature: 1.300000 Total energy: -311.023608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.023608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.431337 (E_RNA) where: Base-Base interactions energy: -210.712 where: short stacking energy: -78.744 Base-Backbone interact. energy: -3.203 local terms energy: -97.516307 where: bonds (distance) C4'-P energy: -22.606 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -20.830 flat angles P-C4'-P energy: -10.570 tors. eta vs tors. theta energy: -15.116 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 671 Temperature: 1.350000 Total energy: -261.543414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.543414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.905247 (E_RNA) where: Base-Base interactions energy: -174.570 where: short stacking energy: -75.191 Base-Backbone interact. energy: -0.260 local terms energy: -94.075417 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -18.589 flat angles C4'-P-C4' energy: -23.322 flat angles P-C4'-P energy: -10.480 tors. eta vs tors. theta energy: -16.158 Dist. restrs. and SS energy: 7.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 672 Temperature: 0.900000 Total energy: -415.515339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.515339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.604645 (E_RNA) where: Base-Base interactions energy: -286.515 where: short stacking energy: -126.090 Base-Backbone interact. energy: -0.780 local terms energy: -128.309370 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -18.703 tors. eta vs tors. theta energy: -35.961 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 672 Temperature: 0.950000 Total energy: -414.366945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.366945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.420806 (E_RNA) where: Base-Base interactions energy: -284.368 where: short stacking energy: -115.440 Base-Backbone interact. energy: -0.921 local terms energy: -129.131885 where: bonds (distance) C4'-P energy: -27.533 bonds (distance) P-C4' energy: -25.869 flat angles C4'-P-C4' energy: -26.785 flat angles P-C4'-P energy: -17.527 tors. eta vs tors. theta energy: -31.417 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 672 Temperature: 1.000000 Total energy: -363.608899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.608899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.628657 (E_RNA) where: Base-Base interactions energy: -252.536 where: short stacking energy: -104.601 Base-Backbone interact. energy: -0.479 local terms energy: -112.133996 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -23.510 flat angles P-C4'-P energy: -13.667 tors. eta vs tors. theta energy: -24.398 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.519 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 672 Temperature: 1.050000 Total energy: -369.355234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.355234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.726406 (E_RNA) where: Base-Base interactions energy: -248.888 where: short stacking energy: -96.315 Base-Backbone interact. energy: -0.895 local terms energy: -119.944077 where: bonds (distance) C4'-P energy: -23.492 bonds (distance) P-C4' energy: -28.873 flat angles C4'-P-C4' energy: -26.531 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -21.924 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 672 Temperature: 1.100000 Total energy: -364.078527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.078527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.092407 (E_RNA) where: Base-Base interactions energy: -248.761 where: short stacking energy: -108.485 Base-Backbone interact. energy: -0.959 local terms energy: -114.372500 where: bonds (distance) C4'-P energy: -20.233 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -25.457 flat angles P-C4'-P energy: -16.481 tors. eta vs tors. theta energy: -25.962 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 672 Temperature: 1.150000 Total energy: -329.369860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.369860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.840584 (E_RNA) where: Base-Base interactions energy: -224.202 where: short stacking energy: -98.845 Base-Backbone interact. energy: -0.245 local terms energy: -105.393294 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -22.656 flat angles P-C4'-P energy: -16.376 tors. eta vs tors. theta energy: -18.989 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 672 Temperature: 1.200000 Total energy: -324.752364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.752364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.830398 (E_RNA) where: Base-Base interactions energy: -222.698 where: short stacking energy: -93.275 Base-Backbone interact. energy: 0.580 local terms energy: -102.712606 where: bonds (distance) C4'-P energy: -22.755 bonds (distance) P-C4' energy: -20.914 flat angles C4'-P-C4' energy: -26.853 flat angles P-C4'-P energy: -13.943 tors. eta vs tors. theta energy: -18.247 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 672 Temperature: 1.250000 Total energy: -308.101048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.101048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.323385 (E_RNA) where: Base-Base interactions energy: -219.421 where: short stacking energy: -84.661 Base-Backbone interact. energy: -0.813 local terms energy: -88.089536 where: bonds (distance) C4'-P energy: -20.424 bonds (distance) P-C4' energy: -20.151 flat angles C4'-P-C4' energy: -18.308 flat angles P-C4'-P energy: -14.061 tors. eta vs tors. theta energy: -15.145 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 672 Temperature: 1.300000 Total energy: -285.907753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.907753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.042831 (E_RNA) where: Base-Base interactions energy: -191.546 where: short stacking energy: -73.377 Base-Backbone interact. energy: -0.963 local terms energy: -100.533156 where: bonds (distance) C4'-P energy: -23.959 bonds (distance) P-C4' energy: -22.176 flat angles C4'-P-C4' energy: -20.783 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -13.998 Dist. restrs. and SS energy: 7.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 672 Temperature: 1.350000 Total energy: -286.457793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.457793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.828536 (E_RNA) where: Base-Base interactions energy: -196.353 where: short stacking energy: -76.917 Base-Backbone interact. energy: 1.823 local terms energy: -92.298958 where: bonds (distance) C4'-P energy: -20.383 bonds (distance) P-C4' energy: -21.193 flat angles C4'-P-C4' energy: -18.425 flat angles P-C4'-P energy: -18.815 tors. eta vs tors. theta energy: -13.482 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 673 Temperature: 0.900000 Total energy: -423.092273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.092273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.212574 (E_RNA) where: Base-Base interactions energy: -290.892 where: short stacking energy: -127.289 Base-Backbone interact. energy: -2.175 local terms energy: -130.145050 where: bonds (distance) C4'-P energy: -26.240 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -25.837 flat angles P-C4'-P energy: -15.195 tors. eta vs tors. theta energy: -35.558 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 673 Temperature: 0.950000 Total energy: -369.893478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.893478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.329350 (E_RNA) where: Base-Base interactions energy: -249.088 where: short stacking energy: -109.450 Base-Backbone interact. energy: -0.585 local terms energy: -122.100420 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -25.445 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -26.362 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.444 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 673 Temperature: 1.000000 Total energy: -397.476629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.476629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.608578 (E_RNA) where: Base-Base interactions energy: -272.406 where: short stacking energy: -107.672 Base-Backbone interact. energy: -0.482 local terms energy: -124.720545 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -16.340 tors. eta vs tors. theta energy: -25.716 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 673 Temperature: 1.050000 Total energy: -375.042818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.042818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.336226 (E_RNA) where: Base-Base interactions energy: -257.697 where: short stacking energy: -102.201 Base-Backbone interact. energy: -0.694 local terms energy: -116.945321 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -22.800 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -22.695 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 673 Temperature: 1.100000 Total energy: -379.710701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.710701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.284643 (E_RNA) where: Base-Base interactions energy: -253.741 where: short stacking energy: -110.747 Base-Backbone interact. energy: -1.974 local terms energy: -124.569730 where: bonds (distance) C4'-P energy: -26.564 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -13.193 tors. eta vs tors. theta energy: -28.016 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 673 Temperature: 1.150000 Total energy: -340.823779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.823779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.824288 (E_RNA) where: Base-Base interactions energy: -233.926 where: short stacking energy: -96.289 Base-Backbone interact. energy: 0.524 local terms energy: -107.422870 where: bonds (distance) C4'-P energy: -20.017 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -23.954 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: -17.656 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 673 Temperature: 1.200000 Total energy: -327.043727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.043727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.213228 (E_RNA) where: Base-Base interactions energy: -220.350 where: short stacking energy: -94.871 Base-Backbone interact. energy: -0.199 local terms energy: -106.664430 where: bonds (distance) C4'-P energy: -27.031 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -20.190 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -17.512 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 673 Temperature: 1.250000 Total energy: -289.876849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.876849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.274084 (E_RNA) where: Base-Base interactions energy: -202.879 where: short stacking energy: -79.495 Base-Backbone interact. energy: -0.831 local terms energy: -93.563569 where: bonds (distance) C4'-P energy: -20.046 bonds (distance) P-C4' energy: -18.946 flat angles C4'-P-C4' energy: -25.941 flat angles P-C4'-P energy: -15.582 tors. eta vs tors. theta energy: -13.050 Dist. restrs. and SS energy: 7.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 673 Temperature: 1.300000 Total energy: -286.294005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.294005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.714807 (E_RNA) where: Base-Base interactions energy: -213.699 where: short stacking energy: -79.426 Base-Backbone interact. energy: -1.443 local terms energy: -71.572674 where: bonds (distance) C4'-P energy: -12.120 bonds (distance) P-C4' energy: -18.263 flat angles C4'-P-C4' energy: -18.144 flat angles P-C4'-P energy: -13.222 tors. eta vs tors. theta energy: -9.824 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 673 Temperature: 1.350000 Total energy: -278.931608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.931608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.905563 (E_RNA) where: Base-Base interactions energy: -200.249 where: short stacking energy: -73.936 Base-Backbone interact. energy: -0.891 local terms energy: -81.765539 where: bonds (distance) C4'-P energy: -19.508 bonds (distance) P-C4' energy: -23.385 flat angles C4'-P-C4' energy: -18.531 flat angles P-C4'-P energy: -5.857 tors. eta vs tors. theta energy: -14.484 Dist. restrs. and SS energy: 3.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 674 Temperature: 0.900000 Total energy: -422.219549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.219549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.260664 (E_RNA) where: Base-Base interactions energy: -285.175 where: short stacking energy: -115.282 Base-Backbone interact. energy: -0.878 local terms energy: -136.207492 where: bonds (distance) C4'-P energy: -27.176 bonds (distance) P-C4' energy: -24.242 flat angles C4'-P-C4' energy: -29.181 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -35.097 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 674 Temperature: 0.950000 Total energy: -371.936993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.936993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.193501 (E_RNA) where: Base-Base interactions energy: -251.190 where: short stacking energy: -106.034 Base-Backbone interact. energy: 0.106 local terms energy: -124.696119 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -27.290 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.587 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 674 Temperature: 1.000000 Total energy: -402.007215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.007215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.025192 (E_RNA) where: Base-Base interactions energy: -275.782 where: short stacking energy: -111.167 Base-Backbone interact. energy: 0.419 local terms energy: -126.661551 where: bonds (distance) C4'-P energy: -22.656 bonds (distance) P-C4' energy: -29.158 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -25.148 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 674 Temperature: 1.050000 Total energy: -382.609726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.609726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.650065 (E_RNA) where: Base-Base interactions energy: -270.768 where: short stacking energy: -117.015 Base-Backbone interact. energy: -0.655 local terms energy: -111.226736 where: bonds (distance) C4'-P energy: -22.374 bonds (distance) P-C4' energy: -20.886 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -13.554 tors. eta vs tors. theta energy: -25.389 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 674 Temperature: 1.100000 Total energy: -362.542131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.542131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.612187 (E_RNA) where: Base-Base interactions energy: -255.176 where: short stacking energy: -104.200 Base-Backbone interact. energy: -0.402 local terms energy: -107.034180 where: bonds (distance) C4'-P energy: -19.611 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -20.604 flat angles P-C4'-P energy: -13.469 tors. eta vs tors. theta energy: -26.286 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 674 Temperature: 1.150000 Total energy: -324.085838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.085838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.258874 (E_RNA) where: Base-Base interactions energy: -225.468 where: short stacking energy: -92.115 Base-Backbone interact. energy: -0.196 local terms energy: -98.595123 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -18.835 flat angles C4'-P-C4' energy: -26.069 flat angles P-C4'-P energy: -11.755 tors. eta vs tors. theta energy: -19.621 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 674 Temperature: 1.200000 Total energy: -309.222233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.222233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.133028 (E_RNA) where: Base-Base interactions energy: -214.249 where: short stacking energy: -84.826 Base-Backbone interact. energy: 2.460 local terms energy: -105.344584 where: bonds (distance) C4'-P energy: -23.513 bonds (distance) P-C4' energy: -25.482 flat angles C4'-P-C4' energy: -19.556 flat angles P-C4'-P energy: -15.669 tors. eta vs tors. theta energy: -21.126 Dist. restrs. and SS energy: 7.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 674 Temperature: 1.250000 Total energy: -325.229196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.229196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.446330 (E_RNA) where: Base-Base interactions energy: -227.834 where: short stacking energy: -95.511 Base-Backbone interact. energy: 0.437 local terms energy: -98.048732 where: bonds (distance) C4'-P energy: -14.172 bonds (distance) P-C4' energy: -23.358 flat angles C4'-P-C4' energy: -20.686 flat angles P-C4'-P energy: -13.022 tors. eta vs tors. theta energy: -26.812 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 674 Temperature: 1.300000 Total energy: -307.957564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.957564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.112085 (E_RNA) where: Base-Base interactions energy: -204.248 where: short stacking energy: -81.531 Base-Backbone interact. energy: -2.685 local terms energy: -101.178891 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -18.517 flat angles P-C4'-P energy: -14.397 tors. eta vs tors. theta energy: -19.516 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 674 Temperature: 1.350000 Total energy: -274.357190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.357190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.740603 (E_RNA) where: Base-Base interactions energy: -190.731 where: short stacking energy: -71.401 Base-Backbone interact. energy: -2.392 local terms energy: -81.617615 where: bonds (distance) C4'-P energy: -23.745 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -16.555 flat angles P-C4'-P energy: -8.914 tors. eta vs tors. theta energy: -10.110 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 675 Temperature: 0.900000 Total energy: -415.681697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.681697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.788112 (E_RNA) where: Base-Base interactions energy: -281.463 where: short stacking energy: -123.121 Base-Backbone interact. energy: 0.504 local terms energy: -134.828962 where: bonds (distance) C4'-P energy: -28.812 bonds (distance) P-C4' energy: -25.909 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -31.970 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 675 Temperature: 0.950000 Total energy: -399.524182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.524182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.558999 (E_RNA) where: Base-Base interactions energy: -281.594 where: short stacking energy: -109.814 Base-Backbone interact. energy: -1.592 local terms energy: -116.372796 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -24.755 flat angles C4'-P-C4' energy: -29.533 flat angles P-C4'-P energy: -13.946 tors. eta vs tors. theta energy: -25.167 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 675 Temperature: 1.000000 Total energy: -366.505241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.505241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.537980 (E_RNA) where: Base-Base interactions energy: -246.836 where: short stacking energy: -114.126 Base-Backbone interact. energy: -0.968 local terms energy: -122.741666 where: bonds (distance) C4'-P energy: -22.117 bonds (distance) P-C4' energy: -29.415 flat angles C4'-P-C4' energy: -29.480 flat angles P-C4'-P energy: -13.657 tors. eta vs tors. theta energy: -28.073 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.007 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 675 Temperature: 1.050000 Total energy: -375.722307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.722307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.901080 (E_RNA) where: Base-Base interactions energy: -259.604 where: short stacking energy: -103.872 Base-Backbone interact. energy: -0.300 local terms energy: -115.997626 where: bonds (distance) C4'-P energy: -17.869 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -24.609 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -24.890 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 675 Temperature: 1.100000 Total energy: -372.487912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.487912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.620008 (E_RNA) where: Base-Base interactions energy: -247.733 where: short stacking energy: -102.108 Base-Backbone interact. energy: -0.863 local terms energy: -124.023453 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -22.650 flat angles C4'-P-C4' energy: -26.754 flat angles P-C4'-P energy: -18.469 tors. eta vs tors. theta energy: -30.346 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 675 Temperature: 1.150000 Total energy: -318.567775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.567775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.604633 (E_RNA) where: Base-Base interactions energy: -221.411 where: short stacking energy: -93.327 Base-Backbone interact. energy: -2.296 local terms energy: -101.897013 where: bonds (distance) C4'-P energy: -17.581 bonds (distance) P-C4' energy: -20.723 flat angles C4'-P-C4' energy: -26.254 flat angles P-C4'-P energy: -13.568 tors. eta vs tors. theta energy: -23.771 Dist. restrs. and SS energy: 7.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 675 Temperature: 1.200000 Total energy: -325.866134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.866134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.875242 (E_RNA) where: Base-Base interactions energy: -226.914 where: short stacking energy: -86.659 Base-Backbone interact. energy: -1.149 local terms energy: -97.811745 where: bonds (distance) C4'-P energy: -17.149 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -25.521 flat angles P-C4'-P energy: -14.261 tors. eta vs tors. theta energy: -14.671 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 675 Temperature: 1.250000 Total energy: -307.221714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.221714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.452307 (E_RNA) where: Base-Base interactions energy: -213.284 where: short stacking energy: -79.408 Base-Backbone interact. energy: -0.059 local terms energy: -94.109983 where: bonds (distance) C4'-P energy: -23.007 bonds (distance) P-C4' energy: -18.210 flat angles C4'-P-C4' energy: -23.873 flat angles P-C4'-P energy: -15.552 tors. eta vs tors. theta energy: -13.468 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 675 Temperature: 1.300000 Total energy: -299.492959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.492959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.617312 (E_RNA) where: Base-Base interactions energy: -206.168 where: short stacking energy: -80.378 Base-Backbone interact. energy: -0.902 local terms energy: -92.547274 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -22.140 flat angles C4'-P-C4' energy: -20.686 flat angles P-C4'-P energy: -11.790 tors. eta vs tors. theta energy: -17.155 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 675 Temperature: 1.350000 Total energy: -280.395527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.395527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.522228 (E_RNA) where: Base-Base interactions energy: -198.625 where: short stacking energy: -70.593 Base-Backbone interact. energy: -0.282 local terms energy: -81.615704 where: bonds (distance) C4'-P energy: -21.491 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -13.271 flat angles P-C4'-P energy: -15.151 tors. eta vs tors. theta energy: -5.917 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 676 Temperature: 0.900000 Total energy: -405.043298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.043298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.095896 (E_RNA) where: Base-Base interactions energy: -286.252 where: short stacking energy: -113.198 Base-Backbone interact. energy: -2.303 local terms energy: -116.541868 where: bonds (distance) C4'-P energy: -27.672 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -23.691 flat angles P-C4'-P energy: -13.124 tors. eta vs tors. theta energy: -26.509 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 676 Temperature: 0.950000 Total energy: -414.669332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.669332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.009109 (E_RNA) where: Base-Base interactions energy: -290.654 where: short stacking energy: -132.717 Base-Backbone interact. energy: -1.405 local terms energy: -122.950070 where: bonds (distance) C4'-P energy: -18.328 bonds (distance) P-C4' energy: -29.240 flat angles C4'-P-C4' energy: -23.036 flat angles P-C4'-P energy: -15.963 tors. eta vs tors. theta energy: -36.383 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 676 Temperature: 1.000000 Total energy: -377.202943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.202943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.435528 (E_RNA) where: Base-Base interactions energy: -263.219 where: short stacking energy: -110.408 Base-Backbone interact. energy: -0.943 local terms energy: -113.273920 where: bonds (distance) C4'-P energy: -22.510 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -26.535 flat angles P-C4'-P energy: -15.632 tors. eta vs tors. theta energy: -22.184 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 676 Temperature: 1.050000 Total energy: -347.537553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.537553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.782266 (E_RNA) where: Base-Base interactions energy: -246.041 where: short stacking energy: -101.798 Base-Backbone interact. energy: -0.602 local terms energy: -104.964621 where: bonds (distance) C4'-P energy: -14.631 bonds (distance) P-C4' energy: -22.136 flat angles C4'-P-C4' energy: -25.486 flat angles P-C4'-P energy: -14.193 tors. eta vs tors. theta energy: -28.519 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.826 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 676 Temperature: 1.100000 Total energy: -364.868733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.868733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.924874 (E_RNA) where: Base-Base interactions energy: -248.020 where: short stacking energy: -114.048 Base-Backbone interact. energy: -0.345 local terms energy: -116.559151 where: bonds (distance) C4'-P energy: -25.549 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -19.756 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -26.190 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 676 Temperature: 1.150000 Total energy: -332.208552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.208552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.236370 (E_RNA) where: Base-Base interactions energy: -225.460 where: short stacking energy: -98.750 Base-Backbone interact. energy: 0.411 local terms energy: -115.186998 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -23.545 flat angles P-C4'-P energy: -16.536 tors. eta vs tors. theta energy: -24.685 Dist. restrs. and SS energy: 8.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 676 Temperature: 1.200000 Total energy: -317.783062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.783062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.851262 (E_RNA) where: Base-Base interactions energy: -226.277 where: short stacking energy: -85.972 Base-Backbone interact. energy: -0.710 local terms energy: -90.864460 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -18.305 flat angles C4'-P-C4' energy: -23.344 flat angles P-C4'-P energy: -14.722 tors. eta vs tors. theta energy: -12.094 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 676 Temperature: 1.250000 Total energy: -320.055694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.055694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.343975 (E_RNA) where: Base-Base interactions energy: -224.482 where: short stacking energy: -95.160 Base-Backbone interact. energy: -0.041 local terms energy: -95.820872 where: bonds (distance) C4'-P energy: -16.428 bonds (distance) P-C4' energy: -17.710 flat angles C4'-P-C4' energy: -24.659 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -19.065 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 676 Temperature: 1.300000 Total energy: -315.192661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.192661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.357274 (E_RNA) where: Base-Base interactions energy: -216.179 where: short stacking energy: -84.191 Base-Backbone interact. energy: -0.964 local terms energy: -98.214132 where: bonds (distance) C4'-P energy: -21.728 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -25.267 flat angles P-C4'-P energy: -12.442 tors. eta vs tors. theta energy: -12.742 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 676 Temperature: 1.350000 Total energy: -279.182798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.182798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.658957 (E_RNA) where: Base-Base interactions energy: -202.232 where: short stacking energy: -75.027 Base-Backbone interact. energy: 3.899 local terms energy: -81.326224 where: bonds (distance) C4'-P energy: -18.650 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -16.284 flat angles P-C4'-P energy: -7.112 tors. eta vs tors. theta energy: -17.088 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 677 Temperature: 0.900000 Total energy: -407.106086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.106086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.140339 (E_RNA) where: Base-Base interactions energy: -287.024 where: short stacking energy: -122.836 Base-Backbone interact. energy: -0.550 local terms energy: -119.566345 where: bonds (distance) C4'-P energy: -23.289 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -27.206 flat angles P-C4'-P energy: -16.928 tors. eta vs tors. theta energy: -27.628 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 677 Temperature: 0.950000 Total energy: -400.989788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.989788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.007835 (E_RNA) where: Base-Base interactions energy: -272.632 where: short stacking energy: -116.017 Base-Backbone interact. energy: -1.352 local terms energy: -127.024272 where: bonds (distance) C4'-P energy: -24.510 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -11.672 tors. eta vs tors. theta energy: -33.862 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 677 Temperature: 1.000000 Total energy: -377.461515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.461515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.591085 (E_RNA) where: Base-Base interactions energy: -261.203 where: short stacking energy: -105.406 Base-Backbone interact. energy: -1.044 local terms energy: -115.344713 where: bonds (distance) C4'-P energy: -21.574 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -23.659 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -24.285 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 677 Temperature: 1.050000 Total energy: -374.008614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.008614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.232356 (E_RNA) where: Base-Base interactions energy: -252.110 where: short stacking energy: -105.361 Base-Backbone interact. energy: -1.136 local terms energy: -120.986010 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -20.673 flat angles C4'-P-C4' energy: -25.716 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -26.570 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 677 Temperature: 1.100000 Total energy: -336.926027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.926027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.069176 (E_RNA) where: Base-Base interactions energy: -232.510 where: short stacking energy: -99.463 Base-Backbone interact. energy: -1.326 local terms energy: -109.871927 where: bonds (distance) C4'-P energy: -16.715 bonds (distance) P-C4' energy: -30.400 flat angles C4'-P-C4' energy: -22.876 flat angles P-C4'-P energy: -17.433 tors. eta vs tors. theta energy: -22.449 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.639 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 677 Temperature: 1.150000 Total energy: -316.154665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.154665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.434790 (E_RNA) where: Base-Base interactions energy: -218.187 where: short stacking energy: -83.541 Base-Backbone interact. energy: -0.371 local terms energy: -97.876221 where: bonds (distance) C4'-P energy: -17.885 bonds (distance) P-C4' energy: -27.893 flat angles C4'-P-C4' energy: -21.795 flat angles P-C4'-P energy: -16.257 tors. eta vs tors. theta energy: -14.046 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 677 Temperature: 1.200000 Total energy: -317.612462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.612462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.096415 (E_RNA) where: Base-Base interactions energy: -214.279 where: short stacking energy: -90.676 Base-Backbone interact. energy: 0.360 local terms energy: -110.177506 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -27.682 flat angles P-C4'-P energy: -12.775 tors. eta vs tors. theta energy: -24.019 Dist. restrs. and SS energy: 6.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 677 Temperature: 1.250000 Total energy: -313.157813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.157813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.273889 (E_RNA) where: Base-Base interactions energy: -213.278 where: short stacking energy: -82.552 Base-Backbone interact. energy: 1.532 local terms energy: -101.528203 where: bonds (distance) C4'-P energy: -29.335 bonds (distance) P-C4' energy: -24.820 flat angles C4'-P-C4' energy: -26.207 flat angles P-C4'-P energy: -6.676 tors. eta vs tors. theta energy: -14.490 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 677 Temperature: 1.300000 Total energy: -311.163810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.163810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.634268 (E_RNA) where: Base-Base interactions energy: -213.391 where: short stacking energy: -92.256 Base-Backbone interact. energy: -0.880 local terms energy: -97.363064 where: bonds (distance) C4'-P energy: -19.740 bonds (distance) P-C4' energy: -20.590 flat angles C4'-P-C4' energy: -21.591 flat angles P-C4'-P energy: -13.888 tors. eta vs tors. theta energy: -21.554 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 677 Temperature: 1.350000 Total energy: -299.569185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.569185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.036460 (E_RNA) where: Base-Base interactions energy: -204.918 where: short stacking energy: -79.089 Base-Backbone interact. energy: -0.201 local terms energy: -94.916981 where: bonds (distance) C4'-P energy: -17.846 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -17.967 flat angles P-C4'-P energy: -15.382 tors. eta vs tors. theta energy: -17.136 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 678 Temperature: 0.900000 Total energy: -423.973484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.973484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.212860 (E_RNA) where: Base-Base interactions energy: -288.678 where: short stacking energy: -126.157 Base-Backbone interact. energy: -1.201 local terms energy: -134.334515 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -28.644 flat angles C4'-P-C4' energy: -25.531 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -35.185 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 678 Temperature: 0.950000 Total energy: -393.747126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.747126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.954566 (E_RNA) where: Base-Base interactions energy: -274.699 where: short stacking energy: -112.012 Base-Backbone interact. energy: -1.653 local terms energy: -117.602113 where: bonds (distance) C4'-P energy: -23.251 bonds (distance) P-C4' energy: -28.237 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -9.281 tors. eta vs tors. theta energy: -29.984 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 678 Temperature: 1.000000 Total energy: -393.944722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.944722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.017912 (E_RNA) where: Base-Base interactions energy: -279.687 where: short stacking energy: -115.800 Base-Backbone interact. energy: -1.979 local terms energy: -112.351699 where: bonds (distance) C4'-P energy: -21.491 bonds (distance) P-C4' energy: -29.630 flat angles C4'-P-C4' energy: -22.826 flat angles P-C4'-P energy: -11.887 tors. eta vs tors. theta energy: -26.518 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 678 Temperature: 1.050000 Total energy: -371.749971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.749971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.786059 (E_RNA) where: Base-Base interactions energy: -260.602 where: short stacking energy: -97.558 Base-Backbone interact. energy: -1.511 local terms energy: -109.673875 where: bonds (distance) C4'-P energy: -19.815 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -23.133 flat angles P-C4'-P energy: -17.832 tors. eta vs tors. theta energy: -26.185 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 678 Temperature: 1.100000 Total energy: -334.442841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.442841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.471103 (E_RNA) where: Base-Base interactions energy: -229.376 where: short stacking energy: -89.735 Base-Backbone interact. energy: -0.592 local terms energy: -104.503087 where: bonds (distance) C4'-P energy: -23.185 bonds (distance) P-C4' energy: -21.513 flat angles C4'-P-C4' energy: -22.464 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -19.179 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 678 Temperature: 1.150000 Total energy: -331.475835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.475835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.568531 (E_RNA) where: Base-Base interactions energy: -235.861 where: short stacking energy: -88.537 Base-Backbone interact. energy: 0.524 local terms energy: -100.457552 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -21.327 flat angles P-C4'-P energy: -16.647 tors. eta vs tors. theta energy: -13.704 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.226 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 678 Temperature: 1.200000 Total energy: -313.912162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.912162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.056694 (E_RNA) where: Base-Base interactions energy: -217.773 where: short stacking energy: -83.977 Base-Backbone interact. energy: -1.009 local terms energy: -95.275154 where: bonds (distance) C4'-P energy: -14.840 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -22.437 flat angles P-C4'-P energy: -18.402 tors. eta vs tors. theta energy: -12.954 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 678 Temperature: 1.250000 Total energy: -318.541432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.541432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.490968 (E_RNA) where: Base-Base interactions energy: -210.462 where: short stacking energy: -87.628 Base-Backbone interact. energy: -1.350 local terms energy: -113.679370 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -27.083 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -19.284 Dist. restrs. and SS energy: 6.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 678 Temperature: 1.300000 Total energy: -295.598846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.598846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.711917 (E_RNA) where: Base-Base interactions energy: -203.469 where: short stacking energy: -75.820 Base-Backbone interact. energy: -0.775 local terms energy: -91.468279 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -22.698 flat angles C4'-P-C4' energy: -19.531 flat angles P-C4'-P energy: -16.163 tors. eta vs tors. theta energy: -15.088 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 678 Temperature: 1.350000 Total energy: -318.817149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.817149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.114234 (E_RNA) where: Base-Base interactions energy: -225.233 where: short stacking energy: -93.641 Base-Backbone interact. energy: 0.005 local terms energy: -93.885480 where: bonds (distance) C4'-P energy: -17.369 bonds (distance) P-C4' energy: -20.719 flat angles C4'-P-C4' energy: -28.135 flat angles P-C4'-P energy: -7.784 tors. eta vs tors. theta energy: -19.879 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 679 Temperature: 0.900000 Total energy: -424.755500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.755500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.896165 (E_RNA) where: Base-Base interactions energy: -299.341 where: short stacking energy: -130.678 Base-Backbone interact. energy: -0.924 local terms energy: -124.631819 where: bonds (distance) C4'-P energy: -20.150 bonds (distance) P-C4' energy: -30.082 flat angles C4'-P-C4' energy: -22.380 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -34.327 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 679 Temperature: 0.950000 Total energy: -398.823208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.823208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.159580 (E_RNA) where: Base-Base interactions energy: -273.732 where: short stacking energy: -114.982 Base-Backbone interact. energy: -2.022 local terms energy: -123.405784 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -24.186 flat angles C4'-P-C4' energy: -26.300 flat angles P-C4'-P energy: -16.170 tors. eta vs tors. theta energy: -31.073 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 679 Temperature: 1.000000 Total energy: -380.268933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.268933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.268933 (E_RNA) where: Base-Base interactions energy: -263.410 where: short stacking energy: -99.052 Base-Backbone interact. energy: -1.285 local terms energy: -115.574185 where: bonds (distance) C4'-P energy: -26.402 bonds (distance) P-C4' energy: -24.398 flat angles C4'-P-C4' energy: -25.303 flat angles P-C4'-P energy: -13.905 tors. eta vs tors. theta energy: -25.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 679 Temperature: 1.050000 Total energy: -375.514530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.514530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.930670 (E_RNA) where: Base-Base interactions energy: -256.816 where: short stacking energy: -98.275 Base-Backbone interact. energy: -1.451 local terms energy: -117.663583 where: bonds (distance) C4'-P energy: -28.108 bonds (distance) P-C4' energy: -27.337 flat angles C4'-P-C4' energy: -21.062 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -20.708 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 679 Temperature: 1.100000 Total energy: -337.323570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.323570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.407955 (E_RNA) where: Base-Base interactions energy: -234.594 where: short stacking energy: -101.638 Base-Backbone interact. energy: -0.356 local terms energy: -102.457077 where: bonds (distance) C4'-P energy: -20.999 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -24.651 flat angles P-C4'-P energy: -14.275 tors. eta vs tors. theta energy: -17.147 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 679 Temperature: 1.150000 Total energy: -325.160504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.160504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.322374 (E_RNA) where: Base-Base interactions energy: -225.474 where: short stacking energy: -86.719 Base-Backbone interact. energy: -0.895 local terms energy: -98.952816 where: bonds (distance) C4'-P energy: -24.990 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -21.969 flat angles P-C4'-P energy: -12.953 tors. eta vs tors. theta energy: -14.587 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 679 Temperature: 1.200000 Total energy: -312.712781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.712781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.079809 (E_RNA) where: Base-Base interactions energy: -223.448 where: short stacking energy: -84.307 Base-Backbone interact. energy: -1.181 local terms energy: -93.250907 where: bonds (distance) C4'-P energy: -16.101 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -22.727 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -13.043 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.800 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 679 Temperature: 1.250000 Total energy: -312.632418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.632418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.843772 (E_RNA) where: Base-Base interactions energy: -217.095 where: short stacking energy: -91.140 Base-Backbone interact. energy: 1.081 local terms energy: -96.830037 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -21.555 flat angles C4'-P-C4' energy: -21.073 flat angles P-C4'-P energy: -13.174 tors. eta vs tors. theta energy: -15.993 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 679 Temperature: 1.300000 Total energy: -297.365005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.365005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.298460 (E_RNA) where: Base-Base interactions energy: -202.105 where: short stacking energy: -84.342 Base-Backbone interact. energy: -0.998 local terms energy: -100.195495 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -20.709 flat angles C4'-P-C4' energy: -26.688 flat angles P-C4'-P energy: -13.391 tors. eta vs tors. theta energy: -15.599 Dist. restrs. and SS energy: 5.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 679 Temperature: 1.350000 Total energy: -313.365815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.365815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.410092 (E_RNA) where: Base-Base interactions energy: -214.576 where: short stacking energy: -80.737 Base-Backbone interact. energy: -0.148 local terms energy: -98.686005 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -21.079 flat angles C4'-P-C4' energy: -25.726 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -10.213 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 680 Temperature: 0.900000 Total energy: -406.310265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.310265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.484412 (E_RNA) where: Base-Base interactions energy: -280.319 where: short stacking energy: -114.765 Base-Backbone interact. energy: -0.521 local terms energy: -125.644379 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -22.290 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -18.890 tors. eta vs tors. theta energy: -29.306 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 680 Temperature: 0.950000 Total energy: -404.056796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.056796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.145964 (E_RNA) where: Base-Base interactions energy: -279.020 where: short stacking energy: -116.317 Base-Backbone interact. energy: -2.127 local terms energy: -122.998672 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -28.640 flat angles P-C4'-P energy: -16.774 tors. eta vs tors. theta energy: -26.633 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 680 Temperature: 1.000000 Total energy: -387.936340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.936340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.030037 (E_RNA) where: Base-Base interactions energy: -267.859 where: short stacking energy: -108.346 Base-Backbone interact. energy: -1.370 local terms energy: -118.800818 where: bonds (distance) C4'-P energy: -21.852 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -23.274 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: -25.454 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 680 Temperature: 1.050000 Total energy: -361.770436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.770436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.852858 (E_RNA) where: Base-Base interactions energy: -242.277 where: short stacking energy: -92.484 Base-Backbone interact. energy: -0.428 local terms energy: -119.147094 where: bonds (distance) C4'-P energy: -28.293 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -25.124 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -21.386 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 680 Temperature: 1.100000 Total energy: -337.323209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.323209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.588835 (E_RNA) where: Base-Base interactions energy: -230.376 where: short stacking energy: -94.934 Base-Backbone interact. energy: -0.472 local terms energy: -106.740452 where: bonds (distance) C4'-P energy: -22.688 bonds (distance) P-C4' energy: -18.737 flat angles C4'-P-C4' energy: -24.820 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -20.278 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 680 Temperature: 1.150000 Total energy: -320.992947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.992947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.017698 (E_RNA) where: Base-Base interactions energy: -228.212 where: short stacking energy: -88.431 Base-Backbone interact. energy: -0.764 local terms energy: -92.041231 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -16.147 flat angles C4'-P-C4' energy: -18.879 flat angles P-C4'-P energy: -11.413 tors. eta vs tors. theta energy: -20.268 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 680 Temperature: 1.200000 Total energy: -318.299929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.299929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.676348 (E_RNA) where: Base-Base interactions energy: -226.438 where: short stacking energy: -92.654 Base-Backbone interact. energy: -1.461 local terms energy: -90.777947 where: bonds (distance) C4'-P energy: -19.968 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -15.271 flat angles P-C4'-P energy: -13.285 tors. eta vs tors. theta energy: -15.468 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 680 Temperature: 1.250000 Total energy: -311.603054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.603054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.603054 (E_RNA) where: Base-Base interactions energy: -218.142 where: short stacking energy: -86.300 Base-Backbone interact. energy: -1.381 local terms energy: -97.245511 where: bonds (distance) C4'-P energy: -17.502 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -27.353 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -13.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.166 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 680 Temperature: 1.300000 Total energy: -293.564778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.564778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.781554 (E_RNA) where: Base-Base interactions energy: -204.886 where: short stacking energy: -76.960 Base-Backbone interact. energy: -0.566 local terms energy: -88.330188 where: bonds (distance) C4'-P energy: -18.377 bonds (distance) P-C4' energy: -21.539 flat angles C4'-P-C4' energy: -21.527 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -9.227 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 680 Temperature: 1.350000 Total energy: -275.867518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.867518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.873498 (E_RNA) where: Base-Base interactions energy: -189.376 where: short stacking energy: -76.863 Base-Backbone interact. energy: 2.503 local terms energy: -96.000872 where: bonds (distance) C4'-P energy: -18.486 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -17.399 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -15.485 Dist. restrs. and SS energy: 7.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 681 Temperature: 0.900000 Total energy: -402.430370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.430370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.637620 (E_RNA) where: Base-Base interactions energy: -277.601 where: short stacking energy: -110.889 Base-Backbone interact. energy: -2.173 local terms energy: -122.863137 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -17.359 tors. eta vs tors. theta energy: -28.068 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 681 Temperature: 0.950000 Total energy: -403.942214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.942214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.953296 (E_RNA) where: Base-Base interactions energy: -282.385 where: short stacking energy: -120.169 Base-Backbone interact. energy: -1.662 local terms energy: -119.906320 where: bonds (distance) C4'-P energy: -24.129 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -28.750 flat angles P-C4'-P energy: -14.242 tors. eta vs tors. theta energy: -27.391 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 681 Temperature: 1.000000 Total energy: -374.720907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.720907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.936805 (E_RNA) where: Base-Base interactions energy: -257.203 where: short stacking energy: -106.759 Base-Backbone interact. energy: -2.225 local terms energy: -115.508757 where: bonds (distance) C4'-P energy: -27.723 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -18.057 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -25.360 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 681 Temperature: 1.050000 Total energy: -370.941763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.941763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.361448 (E_RNA) where: Base-Base interactions energy: -259.526 where: short stacking energy: -102.129 Base-Backbone interact. energy: -1.379 local terms energy: -110.455659 where: bonds (distance) C4'-P energy: -27.126 bonds (distance) P-C4' energy: -19.063 flat angles C4'-P-C4' energy: -22.399 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -22.480 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 681 Temperature: 1.100000 Total energy: -348.229110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.229110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.346455 (E_RNA) where: Base-Base interactions energy: -243.537 where: short stacking energy: -101.249 Base-Backbone interact. energy: 2.585 local terms energy: -107.393960 where: bonds (distance) C4'-P energy: -24.386 bonds (distance) P-C4' energy: -23.452 flat angles C4'-P-C4' energy: -23.213 flat angles P-C4'-P energy: -15.570 tors. eta vs tors. theta energy: -20.773 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 681 Temperature: 1.150000 Total energy: -326.879604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.879604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.297883 (E_RNA) where: Base-Base interactions energy: -216.559 where: short stacking energy: -86.802 Base-Backbone interact. energy: -0.299 local terms energy: -110.439469 where: bonds (distance) C4'-P energy: -27.127 bonds (distance) P-C4' energy: -21.755 flat angles C4'-P-C4' energy: -25.598 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -15.385 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 681 Temperature: 1.200000 Total energy: -319.770147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.770147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.032830 (E_RNA) where: Base-Base interactions energy: -215.705 where: short stacking energy: -82.023 Base-Backbone interact. energy: -1.466 local terms energy: -102.862057 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -20.581 flat angles P-C4'-P energy: -16.849 tors. eta vs tors. theta energy: -15.870 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 681 Temperature: 1.250000 Total energy: -299.620407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.620407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.880556 (E_RNA) where: Base-Base interactions energy: -204.832 where: short stacking energy: -76.991 Base-Backbone interact. energy: -0.145 local terms energy: -94.903952 where: bonds (distance) C4'-P energy: -17.537 bonds (distance) P-C4' energy: -28.042 flat angles C4'-P-C4' energy: -16.289 flat angles P-C4'-P energy: -13.516 tors. eta vs tors. theta energy: -19.521 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 681 Temperature: 1.300000 Total energy: -308.586648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.586648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.112024 (E_RNA) where: Base-Base interactions energy: -226.001 where: short stacking energy: -94.547 Base-Backbone interact. energy: -0.519 local terms energy: -85.880673 where: bonds (distance) C4'-P energy: -16.246 bonds (distance) P-C4' energy: -22.012 flat angles C4'-P-C4' energy: -15.033 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -15.235 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.289 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 681 Temperature: 1.350000 Total energy: -281.253139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.253139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.189720 (E_RNA) where: Base-Base interactions energy: -195.901 where: short stacking energy: -77.248 Base-Backbone interact. energy: -1.703 local terms energy: -89.586395 where: bonds (distance) C4'-P energy: -18.093 bonds (distance) P-C4' energy: -24.467 flat angles C4'-P-C4' energy: -21.330 flat angles P-C4'-P energy: -13.121 tors. eta vs tors. theta energy: -12.575 Dist. restrs. and SS energy: 5.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 682 Temperature: 0.900000 Total energy: -404.011725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.011725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.108390 (E_RNA) where: Base-Base interactions energy: -277.097 where: short stacking energy: -120.574 Base-Backbone interact. energy: -0.309 local terms energy: -126.702645 where: bonds (distance) C4'-P energy: -23.206 bonds (distance) P-C4' energy: -31.475 flat angles C4'-P-C4' energy: -25.632 flat angles P-C4'-P energy: -14.929 tors. eta vs tors. theta energy: -31.461 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 682 Temperature: 0.950000 Total energy: -404.893991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.893991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.295044 (E_RNA) where: Base-Base interactions energy: -271.884 where: short stacking energy: -107.570 Base-Backbone interact. energy: -3.601 local terms energy: -129.810134 where: bonds (distance) C4'-P energy: -29.758 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -26.191 flat angles P-C4'-P energy: -18.121 tors. eta vs tors. theta energy: -30.515 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 682 Temperature: 1.000000 Total energy: -381.592587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.592587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.983945 (E_RNA) where: Base-Base interactions energy: -262.669 where: short stacking energy: -107.725 Base-Backbone interact. energy: -1.225 local terms energy: -118.090630 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -26.509 flat angles C4'-P-C4' energy: -26.833 flat angles P-C4'-P energy: -14.545 tors. eta vs tors. theta energy: -24.267 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 682 Temperature: 1.050000 Total energy: -372.492353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.492353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.942506 (E_RNA) where: Base-Base interactions energy: -246.955 where: short stacking energy: -113.028 Base-Backbone interact. energy: -2.271 local terms energy: -123.716085 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -28.124 flat angles C4'-P-C4' energy: -26.639 flat angles P-C4'-P energy: -15.982 tors. eta vs tors. theta energy: -27.922 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 682 Temperature: 1.100000 Total energy: -354.300943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.300943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.692649 (E_RNA) where: Base-Base interactions energy: -253.541 where: short stacking energy: -112.053 Base-Backbone interact. energy: 0.250 local terms energy: -101.401725 where: bonds (distance) C4'-P energy: -15.394 bonds (distance) P-C4' energy: -22.711 flat angles C4'-P-C4' energy: -24.533 flat angles P-C4'-P energy: -16.126 tors. eta vs tors. theta energy: -22.637 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 682 Temperature: 1.150000 Total energy: -315.155058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.155058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.333609 (E_RNA) where: Base-Base interactions energy: -215.421 where: short stacking energy: -87.143 Base-Backbone interact. energy: -0.896 local terms energy: -99.016468 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -22.777 flat angles C4'-P-C4' energy: -23.598 flat angles P-C4'-P energy: -17.142 tors. eta vs tors. theta energy: -12.038 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 682 Temperature: 1.200000 Total energy: -314.244196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.244196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.310493 (E_RNA) where: Base-Base interactions energy: -221.714 where: short stacking energy: -93.818 Base-Backbone interact. energy: 0.942 local terms energy: -93.537667 where: bonds (distance) C4'-P energy: -19.230 bonds (distance) P-C4' energy: -24.060 flat angles C4'-P-C4' energy: -15.558 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -14.900 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 682 Temperature: 1.250000 Total energy: -310.681195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.681195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.237900 (E_RNA) where: Base-Base interactions energy: -212.816 where: short stacking energy: -88.487 Base-Backbone interact. energy: -0.419 local terms energy: -98.003236 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -22.340 flat angles P-C4'-P energy: -11.450 tors. eta vs tors. theta energy: -19.212 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 682 Temperature: 1.300000 Total energy: -306.901952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.901952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.002030 (E_RNA) where: Base-Base interactions energy: -212.225 where: short stacking energy: -81.471 Base-Backbone interact. energy: 0.293 local terms energy: -97.554872 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -20.110 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: -14.016 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.485 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 682 Temperature: 1.350000 Total energy: -279.563075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.563075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.196719 (E_RNA) where: Base-Base interactions energy: -207.988 where: short stacking energy: -76.267 Base-Backbone interact. energy: 3.395 local terms energy: -80.603094 where: bonds (distance) C4'-P energy: -19.201 bonds (distance) P-C4' energy: -16.466 flat angles C4'-P-C4' energy: -27.267 flat angles P-C4'-P energy: -8.553 tors. eta vs tors. theta energy: -9.116 Dist. restrs. and SS energy: 5.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 683 Temperature: 0.900000 Total energy: -413.173618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.173618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.208271 (E_RNA) where: Base-Base interactions energy: -286.714 where: short stacking energy: -123.156 Base-Backbone interact. energy: -0.163 local terms energy: -126.331699 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -29.561 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -15.798 tors. eta vs tors. theta energy: -28.391 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 683 Temperature: 0.950000 Total energy: -410.751185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.751185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.779154 (E_RNA) where: Base-Base interactions energy: -278.057 where: short stacking energy: -119.065 Base-Backbone interact. energy: -2.226 local terms energy: -130.496074 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -30.079 flat angles C4'-P-C4' energy: -27.720 flat angles P-C4'-P energy: -17.018 tors. eta vs tors. theta energy: -31.675 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 683 Temperature: 1.000000 Total energy: -385.278417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.278417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.473746 (E_RNA) where: Base-Base interactions energy: -267.781 where: short stacking energy: -104.745 Base-Backbone interact. energy: -1.350 local terms energy: -116.343125 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -29.777 flat angles C4'-P-C4' energy: -27.572 flat angles P-C4'-P energy: -11.506 tors. eta vs tors. theta energy: -22.796 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 683 Temperature: 1.050000 Total energy: -375.344878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.344878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.460583 (E_RNA) where: Base-Base interactions energy: -250.373 where: short stacking energy: -101.824 Base-Backbone interact. energy: -0.776 local terms energy: -124.311034 where: bonds (distance) C4'-P energy: -25.682 bonds (distance) P-C4' energy: -27.961 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -16.818 tors. eta vs tors. theta energy: -24.722 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 683 Temperature: 1.100000 Total energy: -344.361108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.361108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.402255 (E_RNA) where: Base-Base interactions energy: -243.055 where: short stacking energy: -103.617 Base-Backbone interact. energy: 0.314 local terms energy: -101.661138 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -21.473 flat angles C4'-P-C4' energy: -19.731 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -18.802 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 683 Temperature: 1.150000 Total energy: -335.360994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.360994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.387359 (E_RNA) where: Base-Base interactions energy: -231.625 where: short stacking energy: -91.491 Base-Backbone interact. energy: 1.263 local terms energy: -105.025438 where: bonds (distance) C4'-P energy: -26.858 bonds (distance) P-C4' energy: -22.924 flat angles C4'-P-C4' energy: -18.930 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: -16.329 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 683 Temperature: 1.200000 Total energy: -311.040033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.040033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.333813 (E_RNA) where: Base-Base interactions energy: -209.102 where: short stacking energy: -78.591 Base-Backbone interact. energy: -1.840 local terms energy: -100.391818 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -23.248 flat angles P-C4'-P energy: -18.298 tors. eta vs tors. theta energy: -12.587 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 683 Temperature: 1.250000 Total energy: -328.438723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.438723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.472445 (E_RNA) where: Base-Base interactions energy: -239.872 where: short stacking energy: -88.867 Base-Backbone interact. energy: -0.878 local terms energy: -89.801791 where: bonds (distance) C4'-P energy: -14.295 bonds (distance) P-C4' energy: -17.726 flat angles C4'-P-C4' energy: -26.252 flat angles P-C4'-P energy: -14.357 tors. eta vs tors. theta energy: -17.171 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.079 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 683 Temperature: 1.300000 Total energy: -305.724828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.724828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.807695 (E_RNA) where: Base-Base interactions energy: -205.019 where: short stacking energy: -74.240 Base-Backbone interact. energy: -0.213 local terms energy: -100.575044 where: bonds (distance) C4'-P energy: -14.611 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -19.514 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: -20.669 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 683 Temperature: 1.350000 Total energy: -289.885754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.885754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.903796 (E_RNA) where: Base-Base interactions energy: -204.912 where: short stacking energy: -83.301 Base-Backbone interact. energy: -0.007 local terms energy: -92.984665 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -21.082 flat angles C4'-P-C4' energy: -21.615 flat angles P-C4'-P energy: -9.649 tors. eta vs tors. theta energy: -16.030 Dist. restrs. and SS energy: 8.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 684 Temperature: 0.900000 Total energy: -404.278459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.278459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.289658 (E_RNA) where: Base-Base interactions energy: -280.082 where: short stacking energy: -119.474 Base-Backbone interact. energy: -4.009 local terms energy: -120.198589 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -25.118 flat angles P-C4'-P energy: -17.835 tors. eta vs tors. theta energy: -25.772 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 684 Temperature: 0.950000 Total energy: -411.850979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.850979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.998332 (E_RNA) where: Base-Base interactions energy: -281.270 where: short stacking energy: -119.144 Base-Backbone interact. energy: -3.280 local terms energy: -127.449150 where: bonds (distance) C4'-P energy: -23.500 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -27.346 flat angles P-C4'-P energy: -14.930 tors. eta vs tors. theta energy: -34.774 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 684 Temperature: 1.000000 Total energy: -400.984843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.984843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.009297 (E_RNA) where: Base-Base interactions energy: -276.755 where: short stacking energy: -105.065 Base-Backbone interact. energy: -2.229 local terms energy: -122.025607 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -26.587 flat angles P-C4'-P energy: -18.946 tors. eta vs tors. theta energy: -24.977 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 684 Temperature: 1.050000 Total energy: -361.964124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.964124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.390238 (E_RNA) where: Base-Base interactions energy: -245.703 where: short stacking energy: -100.248 Base-Backbone interact. energy: 0.134 local terms energy: -116.821973 where: bonds (distance) C4'-P energy: -18.233 bonds (distance) P-C4' energy: -25.228 flat angles C4'-P-C4' energy: -27.986 flat angles P-C4'-P energy: -15.683 tors. eta vs tors. theta energy: -29.692 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 684 Temperature: 1.100000 Total energy: -346.620543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.620543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.679934 (E_RNA) where: Base-Base interactions energy: -236.483 where: short stacking energy: -96.727 Base-Backbone interact. energy: -0.531 local terms energy: -109.666018 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -23.331 flat angles P-C4'-P energy: -13.212 tors. eta vs tors. theta energy: -23.748 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 684 Temperature: 1.150000 Total energy: -322.632052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.632052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.077602 (E_RNA) where: Base-Base interactions energy: -209.961 where: short stacking energy: -81.767 Base-Backbone interact. energy: -1.084 local terms energy: -112.033153 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -22.652 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -16.036 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 684 Temperature: 1.200000 Total energy: -329.393029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.393029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.533154 (E_RNA) where: Base-Base interactions energy: -229.230 where: short stacking energy: -95.639 Base-Backbone interact. energy: -0.165 local terms energy: -100.137739 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -21.027 flat angles C4'-P-C4' energy: -21.811 flat angles P-C4'-P energy: -6.580 tors. eta vs tors. theta energy: -27.690 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 684 Temperature: 1.250000 Total energy: -325.126033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.126033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.155670 (E_RNA) where: Base-Base interactions energy: -235.739 where: short stacking energy: -97.096 Base-Backbone interact. energy: -0.517 local terms energy: -88.900241 where: bonds (distance) C4'-P energy: -23.111 bonds (distance) P-C4' energy: -16.493 flat angles C4'-P-C4' energy: -20.453 flat angles P-C4'-P energy: -9.788 tors. eta vs tors. theta energy: -19.056 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 684 Temperature: 1.300000 Total energy: -288.167810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.167810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.855134 (E_RNA) where: Base-Base interactions energy: -185.074 where: short stacking energy: -81.200 Base-Backbone interact. energy: -0.341 local terms energy: -109.439917 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -23.215 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: -17.119 Dist. restrs. and SS energy: 6.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 684 Temperature: 1.350000 Total energy: -300.157099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.157099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.337133 (E_RNA) where: Base-Base interactions energy: -210.948 where: short stacking energy: -86.592 Base-Backbone interact. energy: -0.435 local terms energy: -88.954158 where: bonds (distance) C4'-P energy: -16.394 bonds (distance) P-C4' energy: -14.765 flat angles C4'-P-C4' energy: -24.488 flat angles P-C4'-P energy: -17.372 tors. eta vs tors. theta energy: -15.934 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 685 Temperature: 0.900000 Total energy: -393.378193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.378193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.418840 (E_RNA) where: Base-Base interactions energy: -269.958 where: short stacking energy: -114.929 Base-Backbone interact. energy: -2.454 local terms energy: -121.007714 where: bonds (distance) C4'-P energy: -27.801 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: -22.076 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 685 Temperature: 0.950000 Total energy: -420.269729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.269729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.371207 (E_RNA) where: Base-Base interactions energy: -291.058 where: short stacking energy: -123.041 Base-Backbone interact. energy: -1.364 local terms energy: -127.948317 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -27.114 flat angles P-C4'-P energy: -14.849 tors. eta vs tors. theta energy: -32.611 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 685 Temperature: 1.000000 Total energy: -398.244873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.244873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.507457 (E_RNA) where: Base-Base interactions energy: -282.375 where: short stacking energy: -114.089 Base-Backbone interact. energy: -1.347 local terms energy: -114.785131 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -20.846 flat angles C4'-P-C4' energy: -26.055 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -27.014 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 685 Temperature: 1.050000 Total energy: -373.926892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.926892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.071334 (E_RNA) where: Base-Base interactions energy: -259.554 where: short stacking energy: -108.315 Base-Backbone interact. energy: -1.053 local terms energy: -113.464551 where: bonds (distance) C4'-P energy: -28.862 bonds (distance) P-C4' energy: -20.980 flat angles C4'-P-C4' energy: -20.600 flat angles P-C4'-P energy: -15.451 tors. eta vs tors. theta energy: -27.572 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 685 Temperature: 1.100000 Total energy: -349.950778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.950778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.124460 (E_RNA) where: Base-Base interactions energy: -238.279 where: short stacking energy: -105.811 Base-Backbone interact. energy: 0.401 local terms energy: -112.246443 where: bonds (distance) C4'-P energy: -26.199 bonds (distance) P-C4' energy: -21.984 flat angles C4'-P-C4' energy: -22.406 flat angles P-C4'-P energy: -20.429 tors. eta vs tors. theta energy: -21.229 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 685 Temperature: 1.150000 Total energy: -334.403720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.403720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.520142 (E_RNA) where: Base-Base interactions energy: -232.335 where: short stacking energy: -95.284 Base-Backbone interact. energy: 1.576 local terms energy: -103.760660 where: bonds (distance) C4'-P energy: -16.659 bonds (distance) P-C4' energy: -28.933 flat angles C4'-P-C4' energy: -24.110 flat angles P-C4'-P energy: -12.418 tors. eta vs tors. theta energy: -21.640 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 685 Temperature: 1.200000 Total energy: -326.583199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.583199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.642226 (E_RNA) where: Base-Base interactions energy: -225.648 where: short stacking energy: -91.056 Base-Backbone interact. energy: -0.103 local terms energy: -100.918098 where: bonds (distance) C4'-P energy: -16.984 bonds (distance) P-C4' energy: -24.319 flat angles C4'-P-C4' energy: -24.093 flat angles P-C4'-P energy: -16.032 tors. eta vs tors. theta energy: -19.490 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 685 Temperature: 1.250000 Total energy: -287.747439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.747439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.273336 (E_RNA) where: Base-Base interactions energy: -197.929 where: short stacking energy: -83.118 Base-Backbone interact. energy: -1.013 local terms energy: -97.331560 where: bonds (distance) C4'-P energy: -20.671 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -22.213 flat angles P-C4'-P energy: -14.243 tors. eta vs tors. theta energy: -16.848 Dist. restrs. and SS energy: 8.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 685 Temperature: 1.300000 Total energy: -317.106102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.106102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.575694 (E_RNA) where: Base-Base interactions energy: -228.089 where: short stacking energy: -96.756 Base-Backbone interact. energy: 0.312 local terms energy: -89.799168 where: bonds (distance) C4'-P energy: -12.072 bonds (distance) P-C4' energy: -20.256 flat angles C4'-P-C4' energy: -17.277 flat angles P-C4'-P energy: -18.327 tors. eta vs tors. theta energy: -21.866 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 685 Temperature: 1.350000 Total energy: -291.492411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.492411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.662199 (E_RNA) where: Base-Base interactions energy: -195.959 where: short stacking energy: -78.927 Base-Backbone interact. energy: -1.030 local terms energy: -94.673588 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -20.638 flat angles C4'-P-C4' energy: -22.562 flat angles P-C4'-P energy: -12.850 tors. eta vs tors. theta energy: -13.155 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 686 Temperature: 0.900000 Total energy: -421.315657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.315657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.343466 (E_RNA) where: Base-Base interactions energy: -290.609 where: short stacking energy: -126.801 Base-Backbone interact. energy: -1.429 local terms energy: -129.305392 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -25.093 flat angles P-C4'-P energy: -12.570 tors. eta vs tors. theta energy: -33.547 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 686 Temperature: 0.950000 Total energy: -408.239431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.239431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.334401 (E_RNA) where: Base-Base interactions energy: -279.465 where: short stacking energy: -121.590 Base-Backbone interact. energy: -0.958 local terms energy: -127.911190 where: bonds (distance) C4'-P energy: -20.760 bonds (distance) P-C4' energy: -29.708 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: -31.607 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 686 Temperature: 1.000000 Total energy: -389.533445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.533445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.537794 (E_RNA) where: Base-Base interactions energy: -264.127 where: short stacking energy: -121.327 Base-Backbone interact. energy: -0.263 local terms energy: -125.147340 where: bonds (distance) C4'-P energy: -25.772 bonds (distance) P-C4' energy: -25.517 flat angles C4'-P-C4' energy: -29.200 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -25.351 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 686 Temperature: 1.050000 Total energy: -377.222874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.222874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.419656 (E_RNA) where: Base-Base interactions energy: -263.302 where: short stacking energy: -105.597 Base-Backbone interact. energy: 1.468 local terms energy: -115.585703 where: bonds (distance) C4'-P energy: -22.017 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -25.800 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -18.556 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 686 Temperature: 1.100000 Total energy: -354.611959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.611959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.781537 (E_RNA) where: Base-Base interactions energy: -234.986 where: short stacking energy: -93.136 Base-Backbone interact. energy: -1.142 local terms energy: -118.653765 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -28.672 flat angles P-C4'-P energy: -14.474 tors. eta vs tors. theta energy: -25.913 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 686 Temperature: 1.150000 Total energy: -316.537143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.537143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.939760 (E_RNA) where: Base-Base interactions energy: -224.002 where: short stacking energy: -97.534 Base-Backbone interact. energy: -0.856 local terms energy: -92.081914 where: bonds (distance) C4'-P energy: -22.216 bonds (distance) P-C4' energy: -19.972 flat angles C4'-P-C4' energy: -23.130 flat angles P-C4'-P energy: -12.001 tors. eta vs tors. theta energy: -14.763 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 686 Temperature: 1.200000 Total energy: -296.234735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.234735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.241896 (E_RNA) where: Base-Base interactions energy: -201.215 where: short stacking energy: -86.572 Base-Backbone interact. energy: -0.953 local terms energy: -102.073036 where: bonds (distance) C4'-P energy: -19.260 bonds (distance) P-C4' energy: -30.688 flat angles C4'-P-C4' energy: -25.422 flat angles P-C4'-P energy: -12.664 tors. eta vs tors. theta energy: -14.039 Dist. restrs. and SS energy: 8.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 686 Temperature: 1.250000 Total energy: -328.853246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.853246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.878078 (E_RNA) where: Base-Base interactions energy: -227.757 where: short stacking energy: -90.189 Base-Backbone interact. energy: -0.418 local terms energy: -100.935549 where: bonds (distance) C4'-P energy: -20.299 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -19.098 flat angles P-C4'-P energy: -16.099 tors. eta vs tors. theta energy: -19.623 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 686 Temperature: 1.300000 Total energy: -274.213203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.213203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.312124 (E_RNA) where: Base-Base interactions energy: -202.429 where: short stacking energy: -79.523 Base-Backbone interact. energy: -0.233 local terms energy: -72.650263 where: bonds (distance) C4'-P energy: -14.575 bonds (distance) P-C4' energy: -18.763 flat angles C4'-P-C4' energy: -18.523 flat angles P-C4'-P energy: -10.445 tors. eta vs tors. theta energy: -10.344 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 686 Temperature: 1.350000 Total energy: -286.351649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.351649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.497813 (E_RNA) where: Base-Base interactions energy: -192.257 where: short stacking energy: -71.523 Base-Backbone interact. energy: -1.545 local terms energy: -92.695839 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -23.347 flat angles P-C4'-P energy: -6.900 tors. eta vs tors. theta energy: -15.777 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 687 Temperature: 0.900000 Total energy: -418.396301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.396301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.553792 (E_RNA) where: Base-Base interactions energy: -287.111 where: short stacking energy: -127.459 Base-Backbone interact. energy: -1.947 local terms energy: -129.495920 where: bonds (distance) C4'-P energy: -25.815 bonds (distance) P-C4' energy: -22.924 flat angles C4'-P-C4' energy: -26.968 flat angles P-C4'-P energy: -18.186 tors. eta vs tors. theta energy: -35.604 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 687 Temperature: 0.950000 Total energy: -395.697568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.697568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.794497 (E_RNA) where: Base-Base interactions energy: -283.443 where: short stacking energy: -119.792 Base-Backbone interact. energy: 2.368 local terms energy: -114.719624 where: bonds (distance) C4'-P energy: -20.684 bonds (distance) P-C4' energy: -22.717 flat angles C4'-P-C4' energy: -23.857 flat angles P-C4'-P energy: -18.096 tors. eta vs tors. theta energy: -29.366 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 687 Temperature: 1.000000 Total energy: -372.587115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.587115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.951619 (E_RNA) where: Base-Base interactions energy: -254.247 where: short stacking energy: -99.610 Base-Backbone interact. energy: -1.135 local terms energy: -117.569278 where: bonds (distance) C4'-P energy: -21.182 bonds (distance) P-C4' energy: -30.545 flat angles C4'-P-C4' energy: -20.753 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -23.907 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 687 Temperature: 1.050000 Total energy: -374.857105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.857105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.070143 (E_RNA) where: Base-Base interactions energy: -262.410 where: short stacking energy: -103.421 Base-Backbone interact. energy: -2.074 local terms energy: -110.586660 where: bonds (distance) C4'-P energy: -18.954 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -25.274 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -23.314 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 687 Temperature: 1.100000 Total energy: -335.306562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.306562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.330605 (E_RNA) where: Base-Base interactions energy: -230.296 where: short stacking energy: -91.487 Base-Backbone interact. energy: 1.143 local terms energy: -106.177495 where: bonds (distance) C4'-P energy: -14.074 bonds (distance) P-C4' energy: -24.313 flat angles C4'-P-C4' energy: -22.833 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -25.943 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 687 Temperature: 1.150000 Total energy: -325.535489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.535489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.844723 (E_RNA) where: Base-Base interactions energy: -231.045 where: short stacking energy: -90.536 Base-Backbone interact. energy: -1.020 local terms energy: -93.779246 where: bonds (distance) C4'-P energy: -19.886 bonds (distance) P-C4' energy: -19.286 flat angles C4'-P-C4' energy: -22.992 flat angles P-C4'-P energy: -13.407 tors. eta vs tors. theta energy: -18.209 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 687 Temperature: 1.200000 Total energy: -278.864745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.864745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.666492 (E_RNA) where: Base-Base interactions energy: -189.597 where: short stacking energy: -82.584 Base-Backbone interact. energy: 1.197 local terms energy: -97.266584 where: bonds (distance) C4'-P energy: -22.797 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -21.108 flat angles P-C4'-P energy: -12.092 tors. eta vs tors. theta energy: -14.975 Dist. restrs. and SS energy: 6.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 687 Temperature: 1.250000 Total energy: -303.945087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.945087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.178557 (E_RNA) where: Base-Base interactions energy: -226.034 where: short stacking energy: -89.189 Base-Backbone interact. energy: 0.934 local terms energy: -79.078472 where: bonds (distance) C4'-P energy: -7.025 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -14.405 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: -16.261 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 687 Temperature: 1.300000 Total energy: -284.806718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.806718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.227074 (E_RNA) where: Base-Base interactions energy: -195.681 where: short stacking energy: -74.933 Base-Backbone interact. energy: -0.365 local terms energy: -89.181241 where: bonds (distance) C4'-P energy: -15.518 bonds (distance) P-C4' energy: -25.739 flat angles C4'-P-C4' energy: -21.429 flat angles P-C4'-P energy: -16.108 tors. eta vs tors. theta energy: -10.388 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 687 Temperature: 1.350000 Total energy: -267.492022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.492022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.833007 (E_RNA) where: Base-Base interactions energy: -201.493 where: short stacking energy: -80.052 Base-Backbone interact. energy: -0.896 local terms energy: -65.444399 where: bonds (distance) C4'-P energy: -19.764 bonds (distance) P-C4' energy: -16.731 flat angles C4'-P-C4' energy: -14.477 flat angles P-C4'-P energy: -1.760 tors. eta vs tors. theta energy: -12.711 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 688 Temperature: 0.900000 Total energy: -427.484551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.484551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.504690 (E_RNA) where: Base-Base interactions energy: -295.636 where: short stacking energy: -124.230 Base-Backbone interact. energy: -1.591 local terms energy: -130.276876 where: bonds (distance) C4'-P energy: -23.843 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -15.069 tors. eta vs tors. theta energy: -35.073 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 688 Temperature: 0.950000 Total energy: -406.072617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.072617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.179479 (E_RNA) where: Base-Base interactions energy: -284.256 where: short stacking energy: -122.228 Base-Backbone interact. energy: -2.168 local terms energy: -119.755584 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -23.134 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: -27.617 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 688 Temperature: 1.000000 Total energy: -387.236860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.236860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.331134 (E_RNA) where: Base-Base interactions energy: -270.901 where: short stacking energy: -115.017 Base-Backbone interact. energy: -0.942 local terms energy: -115.487970 where: bonds (distance) C4'-P energy: -17.611 bonds (distance) P-C4' energy: -27.577 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -15.643 tors. eta vs tors. theta energy: -25.012 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 688 Temperature: 1.050000 Total energy: -375.940588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.940588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.048337 (E_RNA) where: Base-Base interactions energy: -259.913 where: short stacking energy: -107.374 Base-Backbone interact. energy: -1.314 local terms energy: -114.822096 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -24.354 flat angles P-C4'-P energy: -16.971 tors. eta vs tors. theta energy: -25.103 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 688 Temperature: 1.100000 Total energy: -340.239140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.239140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.324227 (E_RNA) where: Base-Base interactions energy: -230.330 where: short stacking energy: -102.862 Base-Backbone interact. energy: -0.333 local terms energy: -109.660983 where: bonds (distance) C4'-P energy: -16.436 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -16.162 tors. eta vs tors. theta energy: -23.992 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 688 Temperature: 1.150000 Total energy: -346.130851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.130851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.387687 (E_RNA) where: Base-Base interactions energy: -226.714 where: short stacking energy: -96.426 Base-Backbone interact. energy: -0.264 local terms energy: -119.409927 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -20.416 flat angles C4'-P-C4' energy: -26.599 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -22.063 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 688 Temperature: 1.200000 Total energy: -308.948648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.948648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.165407 (E_RNA) where: Base-Base interactions energy: -208.593 where: short stacking energy: -79.895 Base-Backbone interact. energy: -0.788 local terms energy: -99.831829 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -23.390 flat angles P-C4'-P energy: -18.408 tors. eta vs tors. theta energy: -8.641 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 688 Temperature: 1.250000 Total energy: -281.797926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.797926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.791368 (E_RNA) where: Base-Base interactions energy: -179.247 where: short stacking energy: -73.920 Base-Backbone interact. energy: -0.830 local terms energy: -108.714283 where: bonds (distance) C4'-P energy: -24.638 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -25.264 flat angles P-C4'-P energy: -15.879 tors. eta vs tors. theta energy: -15.467 Dist. restrs. and SS energy: 6.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 688 Temperature: 1.300000 Total energy: -292.103130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.103130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.202524 (E_RNA) where: Base-Base interactions energy: -201.173 where: short stacking energy: -73.090 Base-Backbone interact. energy: 0.199 local terms energy: -91.228514 where: bonds (distance) C4'-P energy: -21.644 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -20.342 flat angles P-C4'-P energy: -11.346 tors. eta vs tors. theta energy: -9.761 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 688 Temperature: 1.350000 Total energy: -293.469952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.469952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.763774 (E_RNA) where: Base-Base interactions energy: -213.234 where: short stacking energy: -85.826 Base-Backbone interact. energy: 1.064 local terms energy: -81.594199 where: bonds (distance) C4'-P energy: -15.385 bonds (distance) P-C4' energy: -21.455 flat angles C4'-P-C4' energy: -23.416 flat angles P-C4'-P energy: -2.978 tors. eta vs tors. theta energy: -18.361 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 689 Temperature: 0.900000 Total energy: -408.774099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.774099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.005591 (E_RNA) where: Base-Base interactions energy: -279.756 where: short stacking energy: -120.882 Base-Backbone interact. energy: -1.762 local terms energy: -127.487312 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -27.878 flat angles P-C4'-P energy: -11.299 tors. eta vs tors. theta energy: -31.973 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 689 Temperature: 0.950000 Total energy: -409.317846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.317846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.619749 (E_RNA) where: Base-Base interactions energy: -285.276 where: short stacking energy: -122.150 Base-Backbone interact. energy: -1.354 local terms energy: -122.989843 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -25.352 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -28.357 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 689 Temperature: 1.000000 Total energy: -396.299775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.299775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.534936 (E_RNA) where: Base-Base interactions energy: -269.481 where: short stacking energy: -114.027 Base-Backbone interact. energy: -2.327 local terms energy: -124.727261 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -26.575 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -30.855 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 689 Temperature: 1.050000 Total energy: -373.464596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.464596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.547711 (E_RNA) where: Base-Base interactions energy: -258.627 where: short stacking energy: -113.197 Base-Backbone interact. energy: -0.883 local terms energy: -114.037498 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -22.496 flat angles P-C4'-P energy: -15.987 tors. eta vs tors. theta energy: -25.866 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 689 Temperature: 1.100000 Total energy: -333.868078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.868078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.964587 (E_RNA) where: Base-Base interactions energy: -221.692 where: short stacking energy: -90.805 Base-Backbone interact. energy: 0.404 local terms energy: -112.676511 where: bonds (distance) C4'-P energy: -18.772 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -25.164 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -18.949 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 689 Temperature: 1.150000 Total energy: -339.291047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.291047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.682289 (E_RNA) where: Base-Base interactions energy: -234.639 where: short stacking energy: -103.291 Base-Backbone interact. energy: -0.688 local terms energy: -104.355225 where: bonds (distance) C4'-P energy: -16.048 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -26.559 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: -21.160 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 689 Temperature: 1.200000 Total energy: -328.305460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.305460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.400700 (E_RNA) where: Base-Base interactions energy: -228.302 where: short stacking energy: -86.648 Base-Backbone interact. energy: 1.426 local terms energy: -101.599848 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -22.005 flat angles C4'-P-C4' energy: -22.412 flat angles P-C4'-P energy: -12.194 tors. eta vs tors. theta energy: -18.059 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 689 Temperature: 1.250000 Total energy: -289.125643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.125643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.211261 (E_RNA) where: Base-Base interactions energy: -208.347 where: short stacking energy: -76.785 Base-Backbone interact. energy: -0.667 local terms energy: -80.197067 where: bonds (distance) C4'-P energy: -16.599 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -22.651 flat angles P-C4'-P energy: -11.512 tors. eta vs tors. theta energy: -5.124 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 689 Temperature: 1.300000 Total energy: -248.384273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.384273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.105709 (E_RNA) where: Base-Base interactions energy: -175.231 where: short stacking energy: -73.914 Base-Backbone interact. energy: -1.650 local terms energy: -80.224893 where: bonds (distance) C4'-P energy: -15.313 bonds (distance) P-C4' energy: -23.055 flat angles C4'-P-C4' energy: -13.078 flat angles P-C4'-P energy: -13.544 tors. eta vs tors. theta energy: -15.235 Dist. restrs. and SS energy: 8.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 689 Temperature: 1.350000 Total energy: -296.468230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.468230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.908925 (E_RNA) where: Base-Base interactions energy: -202.388 where: short stacking energy: -88.578 Base-Backbone interact. energy: -0.778 local terms energy: -93.742701 where: bonds (distance) C4'-P energy: -23.197 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -19.037 flat angles P-C4'-P energy: -14.572 tors. eta vs tors. theta energy: -11.951 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 690 Temperature: 0.900000 Total energy: -398.905179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.905179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.907798 (E_RNA) where: Base-Base interactions energy: -283.893 where: short stacking energy: -117.088 Base-Backbone interact. energy: -1.998 local terms energy: -113.017360 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -16.027 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -25.660 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 690 Temperature: 0.950000 Total energy: -398.083904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.083904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.329599 (E_RNA) where: Base-Base interactions energy: -273.749 where: short stacking energy: -109.960 Base-Backbone interact. energy: -1.179 local terms energy: -123.401681 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -29.421 flat angles C4'-P-C4' energy: -29.521 flat angles P-C4'-P energy: -12.799 tors. eta vs tors. theta energy: -26.614 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 690 Temperature: 1.000000 Total energy: -392.460862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.460862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.505710 (E_RNA) where: Base-Base interactions energy: -270.216 where: short stacking energy: -117.705 Base-Backbone interact. energy: -1.358 local terms energy: -120.931686 where: bonds (distance) C4'-P energy: -23.988 bonds (distance) P-C4' energy: -25.786 flat angles C4'-P-C4' energy: -25.027 flat angles P-C4'-P energy: -15.508 tors. eta vs tors. theta energy: -30.623 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 690 Temperature: 1.050000 Total energy: -380.878199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.878199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.048930 (E_RNA) where: Base-Base interactions energy: -264.475 where: short stacking energy: -121.218 Base-Backbone interact. energy: -0.663 local terms energy: -115.910635 where: bonds (distance) C4'-P energy: -20.395 bonds (distance) P-C4' energy: -21.444 flat angles C4'-P-C4' energy: -23.049 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -32.369 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 690 Temperature: 1.100000 Total energy: -332.508208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.508208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.762453 (E_RNA) where: Base-Base interactions energy: -221.253 where: short stacking energy: -87.161 Base-Backbone interact. energy: -0.378 local terms energy: -111.131686 where: bonds (distance) C4'-P energy: -28.203 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -16.798 flat angles P-C4'-P energy: -15.426 tors. eta vs tors. theta energy: -21.299 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 690 Temperature: 1.150000 Total energy: -326.974122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.974122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.063798 (E_RNA) where: Base-Base interactions energy: -219.616 where: short stacking energy: -87.893 Base-Backbone interact. energy: -1.367 local terms energy: -106.081214 where: bonds (distance) C4'-P energy: -21.675 bonds (distance) P-C4' energy: -28.973 flat angles C4'-P-C4' energy: -21.993 flat angles P-C4'-P energy: -14.723 tors. eta vs tors. theta energy: -18.717 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 690 Temperature: 1.200000 Total energy: -327.598035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.598035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.626254 (E_RNA) where: Base-Base interactions energy: -216.532 where: short stacking energy: -75.539 Base-Backbone interact. energy: -0.629 local terms energy: -110.604801 where: bonds (distance) C4'-P energy: -24.047 bonds (distance) P-C4' energy: -27.687 flat angles C4'-P-C4' energy: -24.078 flat angles P-C4'-P energy: -15.873 tors. eta vs tors. theta energy: -18.920 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 690 Temperature: 1.250000 Total energy: -299.608339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.608339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.088432 (E_RNA) where: Base-Base interactions energy: -207.686 where: short stacking energy: -76.940 Base-Backbone interact. energy: -0.563 local terms energy: -91.839341 where: bonds (distance) C4'-P energy: -18.692 bonds (distance) P-C4' energy: -18.415 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -11.871 tors. eta vs tors. theta energy: -13.421 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 690 Temperature: 1.300000 Total energy: -321.259844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.259844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.403247 (E_RNA) where: Base-Base interactions energy: -218.253 where: short stacking energy: -91.586 Base-Backbone interact. energy: 2.584 local terms energy: -105.734428 where: bonds (distance) C4'-P energy: -17.856 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -21.783 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -21.159 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 690 Temperature: 1.350000 Total energy: -265.905402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.905402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.845947 (E_RNA) where: Base-Base interactions energy: -182.670 where: short stacking energy: -71.468 Base-Backbone interact. energy: -1.061 local terms energy: -90.114732 where: bonds (distance) C4'-P energy: -21.288 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -21.897 flat angles P-C4'-P energy: -7.957 tors. eta vs tors. theta energy: -12.085 Dist. restrs. and SS energy: 7.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 691 Temperature: 0.900000 Total energy: -415.708310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.708310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.919725 (E_RNA) where: Base-Base interactions energy: -286.076 where: short stacking energy: -118.895 Base-Backbone interact. energy: -3.744 local terms energy: -126.100346 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -25.918 flat angles P-C4'-P energy: -17.861 tors. eta vs tors. theta energy: -28.665 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 691 Temperature: 0.950000 Total energy: -405.520804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.520804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.603692 (E_RNA) where: Base-Base interactions energy: -282.078 where: short stacking energy: -124.202 Base-Backbone interact. energy: -1.739 local terms energy: -121.786926 where: bonds (distance) C4'-P energy: -21.662 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -13.157 tors. eta vs tors. theta energy: -30.880 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 691 Temperature: 1.000000 Total energy: -385.491989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.491989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.656656 (E_RNA) where: Base-Base interactions energy: -277.665 where: short stacking energy: -112.159 Base-Backbone interact. energy: 0.650 local terms energy: -108.641789 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -23.221 flat angles P-C4'-P energy: -8.154 tors. eta vs tors. theta energy: -26.972 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 691 Temperature: 1.050000 Total energy: -370.725385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.725385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.884625 (E_RNA) where: Base-Base interactions energy: -257.236 where: short stacking energy: -102.082 Base-Backbone interact. energy: 0.971 local terms energy: -114.620164 where: bonds (distance) C4'-P energy: -24.870 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -25.950 flat angles P-C4'-P energy: -14.921 tors. eta vs tors. theta energy: -22.984 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 691 Temperature: 1.100000 Total energy: -330.262672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.262672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.560018 (E_RNA) where: Base-Base interactions energy: -223.764 where: short stacking energy: -87.308 Base-Backbone interact. energy: -0.158 local terms energy: -106.638317 where: bonds (distance) C4'-P energy: -25.467 bonds (distance) P-C4' energy: -28.290 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -9.831 tors. eta vs tors. theta energy: -13.853 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 691 Temperature: 1.150000 Total energy: -326.723797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.723797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.773140 (E_RNA) where: Base-Base interactions energy: -217.029 where: short stacking energy: -84.501 Base-Backbone interact. energy: -0.517 local terms energy: -109.660108 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -22.342 flat angles C4'-P-C4' energy: -22.811 flat angles P-C4'-P energy: -16.823 tors. eta vs tors. theta energy: -21.863 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 691 Temperature: 1.200000 Total energy: -321.034380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.034380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.220653 (E_RNA) where: Base-Base interactions energy: -227.868 where: short stacking energy: -85.816 Base-Backbone interact. energy: -0.329 local terms energy: -93.023725 where: bonds (distance) C4'-P energy: -19.211 bonds (distance) P-C4' energy: -19.914 flat angles C4'-P-C4' energy: -22.064 flat angles P-C4'-P energy: -15.487 tors. eta vs tors. theta energy: -16.348 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 691 Temperature: 1.250000 Total energy: -340.931749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.931749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.996571 (E_RNA) where: Base-Base interactions energy: -231.773 where: short stacking energy: -96.082 Base-Backbone interact. energy: 0.056 local terms energy: -109.279595 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -25.011 flat angles P-C4'-P energy: -12.765 tors. eta vs tors. theta energy: -26.755 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 691 Temperature: 1.300000 Total energy: -289.064125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.064125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.398972 (E_RNA) where: Base-Base interactions energy: -208.287 where: short stacking energy: -77.847 Base-Backbone interact. energy: -0.065 local terms energy: -81.046317 where: bonds (distance) C4'-P energy: -16.810 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -21.648 flat angles P-C4'-P energy: -8.538 tors. eta vs tors. theta energy: -7.543 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 691 Temperature: 1.350000 Total energy: -264.654340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.654340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.417180 (E_RNA) where: Base-Base interactions energy: -183.384 where: short stacking energy: -71.748 Base-Backbone interact. energy: -0.735 local terms energy: -86.298690 where: bonds (distance) C4'-P energy: -18.929 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -23.123 flat angles P-C4'-P energy: -11.959 tors. eta vs tors. theta energy: -8.086 Dist. restrs. and SS energy: 5.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 692 Temperature: 0.900000 Total energy: -428.761848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.761848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.787828 (E_RNA) where: Base-Base interactions energy: -299.424 where: short stacking energy: -130.728 Base-Backbone interact. energy: -1.614 local terms energy: -127.749494 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -30.268 flat angles C4'-P-C4' energy: -24.162 flat angles P-C4'-P energy: -19.689 tors. eta vs tors. theta energy: -31.116 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 692 Temperature: 0.950000 Total energy: -397.609134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.609134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.813745 (E_RNA) where: Base-Base interactions energy: -279.316 where: short stacking energy: -120.259 Base-Backbone interact. energy: 1.162 local terms energy: -119.659559 where: bonds (distance) C4'-P energy: -22.870 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -25.336 flat angles P-C4'-P energy: -15.264 tors. eta vs tors. theta energy: -31.600 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 692 Temperature: 1.000000 Total energy: -373.587074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.587074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.664959 (E_RNA) where: Base-Base interactions energy: -260.933 where: short stacking energy: -106.531 Base-Backbone interact. energy: -1.159 local terms energy: -111.572673 where: bonds (distance) C4'-P energy: -25.326 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -25.601 flat angles P-C4'-P energy: -12.398 tors. eta vs tors. theta energy: -23.137 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 692 Temperature: 1.050000 Total energy: -379.112697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.112697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.183113 (E_RNA) where: Base-Base interactions energy: -269.503 where: short stacking energy: -101.605 Base-Backbone interact. energy: -3.357 local terms energy: -106.323648 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -26.448 flat angles C4'-P-C4' energy: -23.417 flat angles P-C4'-P energy: -7.477 tors. eta vs tors. theta energy: -24.656 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 692 Temperature: 1.100000 Total energy: -337.290204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.290204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.317691 (E_RNA) where: Base-Base interactions energy: -243.666 where: short stacking energy: -98.037 Base-Backbone interact. energy: 2.452 local terms energy: -96.797379 where: bonds (distance) C4'-P energy: -23.322 bonds (distance) P-C4' energy: -22.115 flat angles C4'-P-C4' energy: -23.315 flat angles P-C4'-P energy: -16.375 tors. eta vs tors. theta energy: -11.670 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.694 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 692 Temperature: 1.150000 Total energy: -341.092396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.092396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.149552 (E_RNA) where: Base-Base interactions energy: -226.750 where: short stacking energy: -100.158 Base-Backbone interact. energy: -0.094 local terms energy: -114.305770 where: bonds (distance) C4'-P energy: -23.476 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -20.078 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -27.058 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 692 Temperature: 1.200000 Total energy: -330.977275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.977275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.002610 (E_RNA) where: Base-Base interactions energy: -233.283 where: short stacking energy: -86.937 Base-Backbone interact. energy: -1.195 local terms energy: -96.524133 where: bonds (distance) C4'-P energy: -17.949 bonds (distance) P-C4' energy: -16.821 flat angles C4'-P-C4' energy: -22.019 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: -21.551 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 692 Temperature: 1.250000 Total energy: -316.242334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.242334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.560044 (E_RNA) where: Base-Base interactions energy: -220.114 where: short stacking energy: -92.454 Base-Backbone interact. energy: 0.078 local terms energy: -96.523929 where: bonds (distance) C4'-P energy: -17.177 bonds (distance) P-C4' energy: -17.274 flat angles C4'-P-C4' energy: -25.129 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -17.104 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 692 Temperature: 1.300000 Total energy: -271.548793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.548793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.146952 (E_RNA) where: Base-Base interactions energy: -185.911 where: short stacking energy: -74.233 Base-Backbone interact. energy: 1.335 local terms energy: -93.570710 where: bonds (distance) C4'-P energy: -18.555 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -22.876 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -12.460 Dist. restrs. and SS energy: 6.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 692 Temperature: 1.350000 Total energy: -281.436354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.436354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.639252 (E_RNA) where: Base-Base interactions energy: -194.491 where: short stacking energy: -73.379 Base-Backbone interact. energy: -0.434 local terms energy: -86.714480 where: bonds (distance) C4'-P energy: -15.632 bonds (distance) P-C4' energy: -25.348 flat angles C4'-P-C4' energy: -23.107 flat angles P-C4'-P energy: -11.493 tors. eta vs tors. theta energy: -11.135 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 693 Temperature: 0.900000 Total energy: -421.989998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.989998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.007051 (E_RNA) where: Base-Base interactions energy: -302.539 where: short stacking energy: -133.181 Base-Backbone interact. energy: -2.082 local terms energy: -117.385776 where: bonds (distance) C4'-P energy: -19.802 bonds (distance) P-C4' energy: -21.736 flat angles C4'-P-C4' energy: -22.821 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -32.315 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 693 Temperature: 0.950000 Total energy: -394.504071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.504071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.504071 (E_RNA) where: Base-Base interactions energy: -277.589 where: short stacking energy: -116.753 Base-Backbone interact. energy: -1.112 local terms energy: -115.802769 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -24.080 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -28.616 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 693 Temperature: 1.000000 Total energy: -371.262336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.262336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.460577 (E_RNA) where: Base-Base interactions energy: -244.225 where: short stacking energy: -98.329 Base-Backbone interact. energy: -0.626 local terms energy: -126.609132 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -30.376 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 693 Temperature: 1.050000 Total energy: -397.982512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.982512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.157015 (E_RNA) where: Base-Base interactions energy: -282.408 where: short stacking energy: -121.434 Base-Backbone interact. energy: -1.425 local terms energy: -114.324217 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -24.892 flat angles C4'-P-C4' energy: -24.060 flat angles P-C4'-P energy: -11.477 tors. eta vs tors. theta energy: -30.273 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 693 Temperature: 1.100000 Total energy: -336.628427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.628427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.719554 (E_RNA) where: Base-Base interactions energy: -244.202 where: short stacking energy: -103.540 Base-Backbone interact. energy: 2.594 local terms energy: -95.111287 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -19.030 flat angles C4'-P-C4' energy: -22.352 flat angles P-C4'-P energy: -14.282 tors. eta vs tors. theta energy: -17.385 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 693 Temperature: 1.150000 Total energy: -321.678359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.678359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.765339 (E_RNA) where: Base-Base interactions energy: -216.939 where: short stacking energy: -84.840 Base-Backbone interact. energy: -0.816 local terms energy: -104.010614 where: bonds (distance) C4'-P energy: -22.167 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -19.440 flat angles P-C4'-P energy: -18.438 tors. eta vs tors. theta energy: -16.236 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 693 Temperature: 1.200000 Total energy: -327.165005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.165005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.246632 (E_RNA) where: Base-Base interactions energy: -235.619 where: short stacking energy: -87.554 Base-Backbone interact. energy: -0.628 local terms energy: -90.999437 where: bonds (distance) C4'-P energy: -17.993 bonds (distance) P-C4' energy: -20.918 flat angles C4'-P-C4' energy: -22.363 flat angles P-C4'-P energy: -12.689 tors. eta vs tors. theta energy: -17.035 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 693 Temperature: 1.250000 Total energy: -285.613011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.613011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.621728 (E_RNA) where: Base-Base interactions energy: -193.643 where: short stacking energy: -87.613 Base-Backbone interact. energy: -0.533 local terms energy: -98.445919 where: bonds (distance) C4'-P energy: -25.508 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -26.106 flat angles P-C4'-P energy: -8.617 tors. eta vs tors. theta energy: -12.859 Dist. restrs. and SS energy: 7.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 693 Temperature: 1.300000 Total energy: -318.608177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.608177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.860440 (E_RNA) where: Base-Base interactions energy: -223.219 where: short stacking energy: -90.113 Base-Backbone interact. energy: -1.691 local terms energy: -93.950216 where: bonds (distance) C4'-P energy: -13.187 bonds (distance) P-C4' energy: -26.734 flat angles C4'-P-C4' energy: -17.599 flat angles P-C4'-P energy: -18.615 tors. eta vs tors. theta energy: -17.816 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 693 Temperature: 1.350000 Total energy: -295.760845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.760845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.916466 (E_RNA) where: Base-Base interactions energy: -201.379 where: short stacking energy: -73.494 Base-Backbone interact. energy: -0.125 local terms energy: -94.412222 where: bonds (distance) C4'-P energy: -13.553 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -24.799 flat angles P-C4'-P energy: -15.536 tors. eta vs tors. theta energy: -13.044 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 694 Temperature: 0.900000 Total energy: -436.355223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.355223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.428346 (E_RNA) where: Base-Base interactions energy: -307.748 where: short stacking energy: -135.751 Base-Backbone interact. energy: -1.495 local terms energy: -127.184649 where: bonds (distance) C4'-P energy: -21.877 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -14.598 tors. eta vs tors. theta energy: -32.287 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 694 Temperature: 0.950000 Total energy: -407.900777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.900777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.060598 (E_RNA) where: Base-Base interactions energy: -285.562 where: short stacking energy: -128.996 Base-Backbone interact. energy: -1.622 local terms energy: -120.876413 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -25.290 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -32.228 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 694 Temperature: 1.000000 Total energy: -409.568077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.568077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.633113 (E_RNA) where: Base-Base interactions energy: -281.821 where: short stacking energy: -121.856 Base-Backbone interact. energy: 0.216 local terms energy: -128.028050 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -31.417 flat angles C4'-P-C4' energy: -26.149 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -23.999 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 694 Temperature: 1.050000 Total energy: -390.857841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.857841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.014951 (E_RNA) where: Base-Base interactions energy: -269.047 where: short stacking energy: -118.539 Base-Backbone interact. energy: -0.948 local terms energy: -121.019352 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -21.846 flat angles C4'-P-C4' energy: -26.644 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -27.421 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 694 Temperature: 1.100000 Total energy: -328.303781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.303781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.351001 (E_RNA) where: Base-Base interactions energy: -227.129 where: short stacking energy: -92.283 Base-Backbone interact. energy: 0.076 local terms energy: -101.298077 where: bonds (distance) C4'-P energy: -28.414 bonds (distance) P-C4' energy: -21.230 flat angles C4'-P-C4' energy: -21.186 flat angles P-C4'-P energy: -13.499 tors. eta vs tors. theta energy: -16.969 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 694 Temperature: 1.150000 Total energy: -319.263867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.263867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.526439 (E_RNA) where: Base-Base interactions energy: -227.501 where: short stacking energy: -92.879 Base-Backbone interact. energy: -1.116 local terms energy: -90.979466 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -13.606 flat angles P-C4'-P energy: -12.125 tors. eta vs tors. theta energy: -16.385 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 694 Temperature: 1.200000 Total energy: -340.208345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.208345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.310694 (E_RNA) where: Base-Base interactions energy: -241.486 where: short stacking energy: -96.158 Base-Backbone interact. energy: -0.192 local terms energy: -98.633316 where: bonds (distance) C4'-P energy: -17.975 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -22.747 flat angles P-C4'-P energy: -15.226 tors. eta vs tors. theta energy: -17.603 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 694 Temperature: 1.250000 Total energy: -277.355203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.355203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.409620 (E_RNA) where: Base-Base interactions energy: -199.686 where: short stacking energy: -87.454 Base-Backbone interact. energy: -0.826 local terms energy: -83.897181 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -17.693 flat angles C4'-P-C4' energy: -22.024 flat angles P-C4'-P energy: -9.006 tors. eta vs tors. theta energy: -12.259 Dist. restrs. and SS energy: 7.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 694 Temperature: 1.300000 Total energy: -311.809790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.809790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.924843 (E_RNA) where: Base-Base interactions energy: -208.279 where: short stacking energy: -80.983 Base-Backbone interact. energy: 1.375 local terms energy: -105.021051 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -20.573 flat angles C4'-P-C4' energy: -24.536 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -18.837 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 694 Temperature: 1.350000 Total energy: -284.473943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.473943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.666679 (E_RNA) where: Base-Base interactions energy: -206.630 where: short stacking energy: -78.936 Base-Backbone interact. energy: -0.899 local terms energy: -77.137918 where: bonds (distance) C4'-P energy: -15.937 bonds (distance) P-C4' energy: -17.914 flat angles C4'-P-C4' energy: -10.767 flat angles P-C4'-P energy: -13.386 tors. eta vs tors. theta energy: -19.134 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 695 Temperature: 0.900000 Total energy: -419.292409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.292409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.292409 (E_RNA) where: Base-Base interactions energy: -290.173 where: short stacking energy: -120.846 Base-Backbone interact. energy: -2.239 local terms energy: -126.880375 where: bonds (distance) C4'-P energy: -28.989 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -27.299 flat angles P-C4'-P energy: -15.620 tors. eta vs tors. theta energy: -29.529 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 695 Temperature: 0.950000 Total energy: -406.423956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.423956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.521685 (E_RNA) where: Base-Base interactions energy: -287.997 where: short stacking energy: -122.016 Base-Backbone interact. energy: -1.953 local terms energy: -116.571624 where: bonds (distance) C4'-P energy: -27.388 bonds (distance) P-C4' energy: -23.621 flat angles C4'-P-C4' energy: -23.782 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -23.767 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 695 Temperature: 1.000000 Total energy: -409.212128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.212128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.254929 (E_RNA) where: Base-Base interactions energy: -281.731 where: short stacking energy: -120.962 Base-Backbone interact. energy: -0.729 local terms energy: -126.794507 where: bonds (distance) C4'-P energy: -22.345 bonds (distance) P-C4' energy: -30.923 flat angles C4'-P-C4' energy: -23.693 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -32.755 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 695 Temperature: 1.050000 Total energy: -345.663420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.663420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.774792 (E_RNA) where: Base-Base interactions energy: -241.758 where: short stacking energy: -106.375 Base-Backbone interact. energy: -0.186 local terms energy: -103.831171 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -16.850 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -13.569 tors. eta vs tors. theta energy: -18.762 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 695 Temperature: 1.100000 Total energy: -362.926277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.926277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.966923 (E_RNA) where: Base-Base interactions energy: -256.499 where: short stacking energy: -108.066 Base-Backbone interact. energy: -1.366 local terms energy: -105.100993 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -19.534 flat angles C4'-P-C4' energy: -23.939 flat angles P-C4'-P energy: -14.650 tors. eta vs tors. theta energy: -25.002 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 695 Temperature: 1.150000 Total energy: -351.379678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.379678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.549037 (E_RNA) where: Base-Base interactions energy: -239.898 where: short stacking energy: -104.932 Base-Backbone interact. energy: 0.298 local terms energy: -111.949113 where: bonds (distance) C4'-P energy: -20.195 bonds (distance) P-C4' energy: -29.503 flat angles C4'-P-C4' energy: -22.921 flat angles P-C4'-P energy: -17.596 tors. eta vs tors. theta energy: -21.733 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 695 Temperature: 1.200000 Total energy: -318.540562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.540562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.786507 (E_RNA) where: Base-Base interactions energy: -228.467 where: short stacking energy: -94.681 Base-Backbone interact. energy: 0.107 local terms energy: -90.425974 where: bonds (distance) C4'-P energy: -11.534 bonds (distance) P-C4' energy: -20.748 flat angles C4'-P-C4' energy: -20.930 flat angles P-C4'-P energy: -15.791 tors. eta vs tors. theta energy: -21.423 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 695 Temperature: 1.250000 Total energy: -320.941354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.941354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.460283 (E_RNA) where: Base-Base interactions energy: -213.583 where: short stacking energy: -90.677 Base-Backbone interact. energy: -1.008 local terms energy: -106.869198 where: bonds (distance) C4'-P energy: -15.758 bonds (distance) P-C4' energy: -31.765 flat angles C4'-P-C4' energy: -22.624 flat angles P-C4'-P energy: -13.985 tors. eta vs tors. theta energy: -22.738 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 695 Temperature: 1.300000 Total energy: -305.661446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.661446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.213153 (E_RNA) where: Base-Base interactions energy: -207.078 where: short stacking energy: -92.332 Base-Backbone interact. energy: -0.919 local terms energy: -105.216569 where: bonds (distance) C4'-P energy: -23.760 bonds (distance) P-C4' energy: -16.228 flat angles C4'-P-C4' energy: -24.060 flat angles P-C4'-P energy: -14.831 tors. eta vs tors. theta energy: -26.338 Dist. restrs. and SS energy: 7.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 695 Temperature: 1.350000 Total energy: -306.581076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.581076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.773640 (E_RNA) where: Base-Base interactions energy: -211.276 where: short stacking energy: -84.751 Base-Backbone interact. energy: 4.268 local terms energy: -99.765560 where: bonds (distance) C4'-P energy: -30.127 bonds (distance) P-C4' energy: -29.401 flat angles C4'-P-C4' energy: -12.063 flat angles P-C4'-P energy: -15.145 tors. eta vs tors. theta energy: -13.030 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 696 Temperature: 0.900000 Total energy: -423.392690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.392690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.460393 (E_RNA) where: Base-Base interactions energy: -288.703 where: short stacking energy: -123.702 Base-Backbone interact. energy: -2.520 local terms energy: -132.238229 where: bonds (distance) C4'-P energy: -26.626 bonds (distance) P-C4' energy: -30.221 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -26.879 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 696 Temperature: 0.950000 Total energy: -418.266602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.266602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.387010 (E_RNA) where: Base-Base interactions energy: -291.502 where: short stacking energy: -118.203 Base-Backbone interact. energy: -2.838 local terms energy: -124.047728 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -27.619 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -26.733 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 696 Temperature: 1.000000 Total energy: -338.025245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.025245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.240328 (E_RNA) where: Base-Base interactions energy: -225.741 where: short stacking energy: -96.001 Base-Backbone interact. energy: -0.151 local terms energy: -112.349099 where: bonds (distance) C4'-P energy: -22.647 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -18.435 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 696 Temperature: 1.050000 Total energy: -398.234480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.234480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.272231 (E_RNA) where: Base-Base interactions energy: -270.207 where: short stacking energy: -117.051 Base-Backbone interact. energy: -0.817 local terms energy: -127.248525 where: bonds (distance) C4'-P energy: -25.909 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -25.091 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: -31.223 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 696 Temperature: 1.100000 Total energy: -355.831464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.831464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.831464 (E_RNA) where: Base-Base interactions energy: -251.908 where: short stacking energy: -100.754 Base-Backbone interact. energy: -0.758 local terms energy: -103.164863 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -18.387 flat angles C4'-P-C4' energy: -21.411 flat angles P-C4'-P energy: -17.082 tors. eta vs tors. theta energy: -21.100 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 696 Temperature: 1.150000 Total energy: -367.019178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.019178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.317262 (E_RNA) where: Base-Base interactions energy: -252.933 where: short stacking energy: -110.496 Base-Backbone interact. energy: -1.442 local terms energy: -112.941884 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -25.432 flat angles C4'-P-C4' energy: -25.645 flat angles P-C4'-P energy: -16.437 tors. eta vs tors. theta energy: -22.122 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 696 Temperature: 1.200000 Total energy: -319.249973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.249973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.629558 (E_RNA) where: Base-Base interactions energy: -224.424 where: short stacking energy: -89.495 Base-Backbone interact. energy: 0.383 local terms energy: -95.589187 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -28.972 flat angles C4'-P-C4' energy: -14.270 flat angles P-C4'-P energy: -13.470 tors. eta vs tors. theta energy: -17.118 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 696 Temperature: 1.250000 Total energy: -316.111410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.111410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.480270 (E_RNA) where: Base-Base interactions energy: -224.503 where: short stacking energy: -86.964 Base-Backbone interact. energy: 0.785 local terms energy: -92.762770 where: bonds (distance) C4'-P energy: -21.110 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -13.278 flat angles P-C4'-P energy: -15.983 tors. eta vs tors. theta energy: -18.910 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 696 Temperature: 1.300000 Total energy: -305.073136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.073136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.139275 (E_RNA) where: Base-Base interactions energy: -208.628 where: short stacking energy: -94.187 Base-Backbone interact. energy: -0.377 local terms energy: -104.134544 where: bonds (distance) C4'-P energy: -15.582 bonds (distance) P-C4' energy: -23.132 flat angles C4'-P-C4' energy: -27.491 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -20.277 Dist. restrs. and SS energy: 8.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 696 Temperature: 1.350000 Total energy: -281.745412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.745412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.546649 (E_RNA) where: Base-Base interactions energy: -198.957 where: short stacking energy: -76.243 Base-Backbone interact. energy: 0.389 local terms energy: -83.978624 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -17.390 flat angles C4'-P-C4' energy: -22.089 flat angles P-C4'-P energy: -10.736 tors. eta vs tors. theta energy: -13.110 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 697 Temperature: 0.900000 Total energy: -430.258829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.258829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.385108 (E_RNA) where: Base-Base interactions energy: -299.916 where: short stacking energy: -127.699 Base-Backbone interact. energy: -0.409 local terms energy: -130.059994 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -31.140 flat angles C4'-P-C4' energy: -24.192 flat angles P-C4'-P energy: -16.187 tors. eta vs tors. theta energy: -33.617 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 697 Temperature: 0.950000 Total energy: -414.843574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.843574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.854106 (E_RNA) where: Base-Base interactions energy: -296.169 where: short stacking energy: -123.434 Base-Backbone interact. energy: -1.116 local terms energy: -117.569004 where: bonds (distance) C4'-P energy: -20.210 bonds (distance) P-C4' energy: -24.832 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -15.665 tors. eta vs tors. theta energy: -26.966 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 697 Temperature: 1.000000 Total energy: -331.134336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.134336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.258137 (E_RNA) where: Base-Base interactions energy: -225.871 where: short stacking energy: -86.200 Base-Backbone interact. energy: 1.751 local terms energy: -107.137782 where: bonds (distance) C4'-P energy: -30.193 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -24.479 flat angles P-C4'-P energy: -12.057 tors. eta vs tors. theta energy: -13.214 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 697 Temperature: 1.050000 Total energy: -396.962075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.962075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.388149 (E_RNA) where: Base-Base interactions energy: -275.302 where: short stacking energy: -117.663 Base-Backbone interact. energy: -1.179 local terms energy: -120.907292 where: bonds (distance) C4'-P energy: -22.291 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -29.265 flat angles P-C4'-P energy: -16.751 tors. eta vs tors. theta energy: -28.212 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 697 Temperature: 1.100000 Total energy: -349.481606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.481606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.751222 (E_RNA) where: Base-Base interactions energy: -251.162 where: short stacking energy: -104.543 Base-Backbone interact. energy: -0.715 local terms energy: -97.874164 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -22.025 flat angles C4'-P-C4' energy: -22.641 flat angles P-C4'-P energy: -10.187 tors. eta vs tors. theta energy: -20.095 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 697 Temperature: 1.150000 Total energy: -351.627577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.627577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.805502 (E_RNA) where: Base-Base interactions energy: -250.281 where: short stacking energy: -97.423 Base-Backbone interact. energy: -1.176 local terms energy: -100.348880 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -19.824 flat angles P-C4'-P energy: -5.610 tors. eta vs tors. theta energy: -23.032 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 697 Temperature: 1.200000 Total energy: -309.371430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.371430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.966027 (E_RNA) where: Base-Base interactions energy: -219.862 where: short stacking energy: -86.118 Base-Backbone interact. energy: 0.586 local terms energy: -90.690681 where: bonds (distance) C4'-P energy: -23.873 bonds (distance) P-C4' energy: -24.692 flat angles C4'-P-C4' energy: -15.449 flat angles P-C4'-P energy: -9.303 tors. eta vs tors. theta energy: -17.374 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 697 Temperature: 1.250000 Total energy: -323.460869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.460869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.512169 (E_RNA) where: Base-Base interactions energy: -219.090 where: short stacking energy: -88.724 Base-Backbone interact. energy: -0.087 local terms energy: -104.335598 where: bonds (distance) C4'-P energy: -25.334 bonds (distance) P-C4' energy: -22.332 flat angles C4'-P-C4' energy: -23.805 flat angles P-C4'-P energy: -12.790 tors. eta vs tors. theta energy: -20.075 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 697 Temperature: 1.300000 Total energy: -294.687740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.687740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.480913 (E_RNA) where: Base-Base interactions energy: -195.483 where: short stacking energy: -83.444 Base-Backbone interact. energy: -1.662 local terms energy: -106.336091 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -24.334 flat angles P-C4'-P energy: -10.853 tors. eta vs tors. theta energy: -21.042 Dist. restrs. and SS energy: 8.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 697 Temperature: 1.350000 Total energy: -291.402316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.402316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.650691 (E_RNA) where: Base-Base interactions energy: -197.309 where: short stacking energy: -72.461 Base-Backbone interact. energy: 1.114 local terms energy: -95.455839 where: bonds (distance) C4'-P energy: -23.363 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -16.036 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -13.269 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 698 Temperature: 0.900000 Total energy: -432.425408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.425408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.454233 (E_RNA) where: Base-Base interactions energy: -301.684 where: short stacking energy: -123.789 Base-Backbone interact. energy: -1.447 local terms energy: -129.322951 where: bonds (distance) C4'-P energy: -25.727 bonds (distance) P-C4' energy: -24.033 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -33.195 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 698 Temperature: 0.950000 Total energy: -404.575515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.575515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.624961 (E_RNA) where: Base-Base interactions energy: -281.827 where: short stacking energy: -122.277 Base-Backbone interact. energy: -1.974 local terms energy: -120.823375 where: bonds (distance) C4'-P energy: -19.397 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -23.922 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -32.044 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 698 Temperature: 1.000000 Total energy: -376.891921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.891921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.957614 (E_RNA) where: Base-Base interactions energy: -260.409 where: short stacking energy: -103.401 Base-Backbone interact. energy: -1.748 local terms energy: -115.393950 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -25.606 flat angles P-C4'-P energy: -15.977 tors. eta vs tors. theta energy: -23.028 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 698 Temperature: 1.050000 Total energy: -325.387250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.387250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.574954 (E_RNA) where: Base-Base interactions energy: -218.481 where: short stacking energy: -87.492 Base-Backbone interact. energy: -0.218 local terms energy: -106.876001 where: bonds (distance) C4'-P energy: -28.107 bonds (distance) P-C4' energy: -22.534 flat angles C4'-P-C4' energy: -22.973 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -13.723 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 698 Temperature: 1.100000 Total energy: -348.185816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.185816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.485982 (E_RNA) where: Base-Base interactions energy: -237.269 where: short stacking energy: -93.913 Base-Backbone interact. energy: -0.687 local terms energy: -110.529308 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -15.845 flat angles C4'-P-C4' energy: -24.458 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -22.291 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 698 Temperature: 1.150000 Total energy: -340.502680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.502680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.073396 (E_RNA) where: Base-Base interactions energy: -232.954 where: short stacking energy: -92.423 Base-Backbone interact. energy: -0.269 local terms energy: -107.850326 where: bonds (distance) C4'-P energy: -27.316 bonds (distance) P-C4' energy: -28.917 flat angles C4'-P-C4' energy: -23.820 flat angles P-C4'-P energy: -10.579 tors. eta vs tors. theta energy: -17.219 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 698 Temperature: 1.200000 Total energy: -322.573044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.573044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.843703 (E_RNA) where: Base-Base interactions energy: -220.536 where: short stacking energy: -94.796 Base-Backbone interact. energy: -0.534 local terms energy: -101.773525 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -22.633 flat angles C4'-P-C4' energy: -19.112 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -16.938 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 698 Temperature: 1.250000 Total energy: -316.230643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.230643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.450741 (E_RNA) where: Base-Base interactions energy: -206.618 where: short stacking energy: -84.896 Base-Backbone interact. energy: 0.216 local terms energy: -110.048065 where: bonds (distance) C4'-P energy: -24.029 bonds (distance) P-C4' energy: -29.411 flat angles C4'-P-C4' energy: -25.793 flat angles P-C4'-P energy: -13.100 tors. eta vs tors. theta energy: -17.715 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 698 Temperature: 1.300000 Total energy: -298.795108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.795108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.176529 (E_RNA) where: Base-Base interactions energy: -198.360 where: short stacking energy: -80.993 Base-Backbone interact. energy: 1.525 local terms energy: -102.341601 where: bonds (distance) C4'-P energy: -18.925 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -25.906 flat angles P-C4'-P energy: -15.966 tors. eta vs tors. theta energy: -16.709 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 698 Temperature: 1.350000 Total energy: -276.093732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.093732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.259880 (E_RNA) where: Base-Base interactions energy: -193.470 where: short stacking energy: -73.032 Base-Backbone interact. energy: -1.556 local terms energy: -90.234080 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -17.817 flat angles P-C4'-P energy: -11.322 tors. eta vs tors. theta energy: -13.582 Dist. restrs. and SS energy: 9.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 699 Temperature: 0.900000 Total energy: -418.518675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.518675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.594379 (E_RNA) where: Base-Base interactions energy: -290.085 where: short stacking energy: -119.545 Base-Backbone interact. energy: -0.099 local terms energy: -128.410444 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -27.156 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -15.628 tors. eta vs tors. theta energy: -31.573 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 699 Temperature: 0.950000 Total energy: -405.709224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.709224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.859811 (E_RNA) where: Base-Base interactions energy: -280.264 where: short stacking energy: -113.979 Base-Backbone interact. energy: -2.015 local terms energy: -123.580928 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -14.722 tors. eta vs tors. theta energy: -26.579 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 699 Temperature: 1.000000 Total energy: -412.282055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.282055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.478496 (E_RNA) where: Base-Base interactions energy: -292.123 where: short stacking energy: -118.306 Base-Backbone interact. energy: -1.680 local terms energy: -118.675174 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -27.143 flat angles P-C4'-P energy: -14.767 tors. eta vs tors. theta energy: -28.270 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 699 Temperature: 1.050000 Total energy: -369.409825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.409825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.822174 (E_RNA) where: Base-Base interactions energy: -254.440 where: short stacking energy: -101.683 Base-Backbone interact. energy: -0.098 local terms energy: -115.284157 where: bonds (distance) C4'-P energy: -25.851 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -27.203 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -19.951 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 699 Temperature: 1.100000 Total energy: -347.041045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.041045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.093622 (E_RNA) where: Base-Base interactions energy: -232.972 where: short stacking energy: -96.131 Base-Backbone interact. energy: -0.432 local terms energy: -113.689208 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -29.300 flat angles C4'-P-C4' energy: -28.757 flat angles P-C4'-P energy: -9.698 tors. eta vs tors. theta energy: -23.052 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 699 Temperature: 1.150000 Total energy: -341.324822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.324822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.539099 (E_RNA) where: Base-Base interactions energy: -241.299 where: short stacking energy: -93.585 Base-Backbone interact. energy: -1.360 local terms energy: -98.880357 where: bonds (distance) C4'-P energy: -21.430 bonds (distance) P-C4' energy: -25.551 flat angles C4'-P-C4' energy: -22.817 flat angles P-C4'-P energy: -14.925 tors. eta vs tors. theta energy: -14.159 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 699 Temperature: 1.200000 Total energy: -313.326593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.326593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.726800 (E_RNA) where: Base-Base interactions energy: -208.040 where: short stacking energy: -84.086 Base-Backbone interact. energy: -0.334 local terms energy: -105.352856 where: bonds (distance) C4'-P energy: -19.700 bonds (distance) P-C4' energy: -28.243 flat angles C4'-P-C4' energy: -23.378 flat angles P-C4'-P energy: -16.316 tors. eta vs tors. theta energy: -17.716 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 699 Temperature: 1.250000 Total energy: -297.404392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.404392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.899302 (E_RNA) where: Base-Base interactions energy: -206.975 where: short stacking energy: -84.757 Base-Backbone interact. energy: -0.533 local terms energy: -90.390781 where: bonds (distance) C4'-P energy: -17.132 bonds (distance) P-C4' energy: -20.811 flat angles C4'-P-C4' energy: -26.718 flat angles P-C4'-P energy: -13.659 tors. eta vs tors. theta energy: -12.072 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 699 Temperature: 1.300000 Total energy: -298.775881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.775881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.838535 (E_RNA) where: Base-Base interactions energy: -205.296 where: short stacking energy: -79.300 Base-Backbone interact. energy: -1.726 local terms energy: -91.816231 where: bonds (distance) C4'-P energy: -26.784 bonds (distance) P-C4' energy: -18.003 flat angles C4'-P-C4' energy: -25.785 flat angles P-C4'-P energy: -7.985 tors. eta vs tors. theta energy: -13.259 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 699 Temperature: 1.350000 Total energy: -282.542007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.542007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.807652 (E_RNA) where: Base-Base interactions energy: -205.447 where: short stacking energy: -77.119 Base-Backbone interact. energy: -1.171 local terms energy: -83.189096 where: bonds (distance) C4'-P energy: -15.751 bonds (distance) P-C4' energy: -22.325 flat angles C4'-P-C4' energy: -22.710 flat angles P-C4'-P energy: -10.962 tors. eta vs tors. theta energy: -11.442 Dist. restrs. and SS energy: 7.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 700 Temperature: 0.900000 Total energy: -410.272298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.272298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.486036 (E_RNA) where: Base-Base interactions energy: -285.019 where: short stacking energy: -124.933 Base-Backbone interact. energy: -1.234 local terms energy: -124.232866 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -23.344 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -17.590 tors. eta vs tors. theta energy: -32.085 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 700 Temperature: 0.950000 Total energy: -410.097830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.097830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.283381 (E_RNA) where: Base-Base interactions energy: -285.945 where: short stacking energy: -110.616 Base-Backbone interact. energy: -2.133 local terms energy: -122.204838 where: bonds (distance) C4'-P energy: -25.772 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -25.424 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -25.463 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 700 Temperature: 1.000000 Total energy: -400.201691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.201691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.316213 (E_RNA) where: Base-Base interactions energy: -271.382 where: short stacking energy: -110.987 Base-Backbone interact. energy: -0.829 local terms energy: -128.105392 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -29.580 flat angles C4'-P-C4' energy: -22.653 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -30.252 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 700 Temperature: 1.050000 Total energy: -378.839459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.839459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.864865 (E_RNA) where: Base-Base interactions energy: -260.559 where: short stacking energy: -107.517 Base-Backbone interact. energy: -1.490 local terms energy: -116.816332 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -27.269 flat angles P-C4'-P energy: -17.447 tors. eta vs tors. theta energy: -25.434 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 700 Temperature: 1.100000 Total energy: -346.698457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.698457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.093911 (E_RNA) where: Base-Base interactions energy: -238.776 where: short stacking energy: -99.638 Base-Backbone interact. energy: -0.202 local terms energy: -108.115990 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -20.226 flat angles C4'-P-C4' energy: -24.595 flat angles P-C4'-P energy: -12.846 tors. eta vs tors. theta energy: -26.061 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 700 Temperature: 1.150000 Total energy: -359.401563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.401563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.612372 (E_RNA) where: Base-Base interactions energy: -258.347 where: short stacking energy: -116.231 Base-Backbone interact. energy: 2.899 local terms energy: -104.164526 where: bonds (distance) C4'-P energy: -15.140 bonds (distance) P-C4' energy: -20.072 flat angles C4'-P-C4' energy: -26.083 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -24.025 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 700 Temperature: 1.200000 Total energy: -313.828964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.828964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.843856 (E_RNA) where: Base-Base interactions energy: -217.666 where: short stacking energy: -79.578 Base-Backbone interact. energy: 1.290 local terms energy: -97.468213 where: bonds (distance) C4'-P energy: -16.607 bonds (distance) P-C4' energy: -19.084 flat angles C4'-P-C4' energy: -27.485 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -15.496 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 700 Temperature: 1.250000 Total energy: -321.351147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.351147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.439856 (E_RNA) where: Base-Base interactions energy: -224.249 where: short stacking energy: -88.016 Base-Backbone interact. energy: 1.517 local terms energy: -98.708409 where: bonds (distance) C4'-P energy: -18.258 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -17.727 flat angles P-C4'-P energy: -18.885 tors. eta vs tors. theta energy: -18.871 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 700 Temperature: 1.300000 Total energy: -289.312760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.312760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.800484 (E_RNA) where: Base-Base interactions energy: -216.772 where: short stacking energy: -88.864 Base-Backbone interact. energy: -1.383 local terms energy: -78.644831 where: bonds (distance) C4'-P energy: -7.345 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -20.352 flat angles P-C4'-P energy: -12.124 tors. eta vs tors. theta energy: -17.291 Dist. restrs. and SS energy: 7.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 700 Temperature: 1.350000 Total energy: -311.702736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.702736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.851457 (E_RNA) where: Base-Base interactions energy: -213.662 where: short stacking energy: -93.134 Base-Backbone interact. energy: -0.958 local terms energy: -97.231873 where: bonds (distance) C4'-P energy: -11.993 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -25.914 flat angles P-C4'-P energy: -14.124 tors. eta vs tors. theta energy: -19.646 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 701 Temperature: 0.900000 Total energy: -399.954414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.954414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.138214 (E_RNA) where: Base-Base interactions energy: -277.990 where: short stacking energy: -120.831 Base-Backbone interact. energy: 1.423 local terms energy: -123.570730 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -23.858 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -16.438 tors. eta vs tors. theta energy: -31.432 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 701 Temperature: 0.950000 Total energy: -395.031182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.031182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.407143 (E_RNA) where: Base-Base interactions energy: -282.598 where: short stacking energy: -107.296 Base-Backbone interact. energy: -1.587 local terms energy: -111.221393 where: bonds (distance) C4'-P energy: -25.169 bonds (distance) P-C4' energy: -17.106 flat angles C4'-P-C4' energy: -26.061 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -23.719 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 701 Temperature: 1.000000 Total energy: -403.035023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.035023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.101552 (E_RNA) where: Base-Base interactions energy: -281.904 where: short stacking energy: -109.800 Base-Backbone interact. energy: -0.728 local terms energy: -120.470247 where: bonds (distance) C4'-P energy: -22.228 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -26.832 flat angles P-C4'-P energy: -14.836 tors. eta vs tors. theta energy: -30.879 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 701 Temperature: 1.050000 Total energy: -369.639888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.639888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.115857 (E_RNA) where: Base-Base interactions energy: -250.778 where: short stacking energy: -102.032 Base-Backbone interact. energy: -2.239 local terms energy: -117.098852 where: bonds (distance) C4'-P energy: -20.895 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -23.089 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: -25.522 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 701 Temperature: 1.100000 Total energy: -342.738188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.738188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.865000 (E_RNA) where: Base-Base interactions energy: -224.298 where: short stacking energy: -87.494 Base-Backbone interact. energy: -0.050 local terms energy: -118.517561 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -30.094 flat angles C4'-P-C4' energy: -21.960 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -19.040 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 701 Temperature: 1.150000 Total energy: -351.865537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.865537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.983930 (E_RNA) where: Base-Base interactions energy: -250.440 where: short stacking energy: -102.821 Base-Backbone interact. energy: 1.395 local terms energy: -102.939725 where: bonds (distance) C4'-P energy: -14.827 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -19.111 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -25.280 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 701 Temperature: 1.200000 Total energy: -326.616877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.616877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.757951 (E_RNA) where: Base-Base interactions energy: -217.664 where: short stacking energy: -88.564 Base-Backbone interact. energy: -0.556 local terms energy: -108.538475 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -23.436 flat angles P-C4'-P energy: -14.997 tors. eta vs tors. theta energy: -20.622 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 701 Temperature: 1.250000 Total energy: -331.770133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.770133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.048193 (E_RNA) where: Base-Base interactions energy: -233.560 where: short stacking energy: -96.137 Base-Backbone interact. energy: 3.285 local terms energy: -102.058700 where: bonds (distance) C4'-P energy: -19.724 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -21.664 flat angles P-C4'-P energy: -16.269 tors. eta vs tors. theta energy: -20.148 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 701 Temperature: 1.300000 Total energy: -296.296883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.296883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.813183 (E_RNA) where: Base-Base interactions energy: -212.534 where: short stacking energy: -92.070 Base-Backbone interact. energy: -1.301 local terms energy: -88.977548 where: bonds (distance) C4'-P energy: -15.671 bonds (distance) P-C4' energy: -14.565 flat angles C4'-P-C4' energy: -25.802 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -12.831 Dist. restrs. and SS energy: 6.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 701 Temperature: 1.350000 Total energy: -327.101268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.101268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.176636 (E_RNA) where: Base-Base interactions energy: -222.640 where: short stacking energy: -88.354 Base-Backbone interact. energy: -0.331 local terms energy: -104.205026 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -23.921 flat angles C4'-P-C4' energy: -18.584 flat angles P-C4'-P energy: -18.911 tors. eta vs tors. theta energy: -19.741 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 702 Temperature: 0.900000 Total energy: -395.600985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.600985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.651245 (E_RNA) where: Base-Base interactions energy: -267.275 where: short stacking energy: -107.406 Base-Backbone interact. energy: -0.683 local terms energy: -127.693127 where: bonds (distance) C4'-P energy: -25.313 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -28.694 flat angles P-C4'-P energy: -14.443 tors. eta vs tors. theta energy: -30.172 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 702 Temperature: 0.950000 Total energy: -403.741901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.741901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.757589 (E_RNA) where: Base-Base interactions energy: -285.936 where: short stacking energy: -114.829 Base-Backbone interact. energy: -2.502 local terms energy: -115.320137 where: bonds (distance) C4'-P energy: -16.954 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -25.142 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -26.809 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 702 Temperature: 1.000000 Total energy: -400.420540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.420540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.484591 (E_RNA) where: Base-Base interactions energy: -284.331 where: short stacking energy: -114.953 Base-Backbone interact. energy: -1.380 local terms energy: -114.773347 where: bonds (distance) C4'-P energy: -19.967 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -25.018 flat angles P-C4'-P energy: -12.999 tors. eta vs tors. theta energy: -32.187 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 702 Temperature: 1.050000 Total energy: -358.372675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.372675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.512598 (E_RNA) where: Base-Base interactions energy: -241.443 where: short stacking energy: -97.691 Base-Backbone interact. energy: 1.159 local terms energy: -118.229060 where: bonds (distance) C4'-P energy: -21.951 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -27.167 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -23.651 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 702 Temperature: 1.100000 Total energy: -329.634241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.634241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.685115 (E_RNA) where: Base-Base interactions energy: -231.116 where: short stacking energy: -94.097 Base-Backbone interact. energy: 0.044 local terms energy: -98.613671 where: bonds (distance) C4'-P energy: -11.854 bonds (distance) P-C4' energy: -20.984 flat angles C4'-P-C4' energy: -24.357 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -19.561 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 702 Temperature: 1.150000 Total energy: -357.238360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.238360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.553128 (E_RNA) where: Base-Base interactions energy: -246.895 where: short stacking energy: -102.405 Base-Backbone interact. energy: -1.073 local terms energy: -109.584768 where: bonds (distance) C4'-P energy: -20.452 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -23.681 flat angles P-C4'-P energy: -18.669 tors. eta vs tors. theta energy: -23.282 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 702 Temperature: 1.200000 Total energy: -308.332379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.332379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.977251 (E_RNA) where: Base-Base interactions energy: -217.654 where: short stacking energy: -87.913 Base-Backbone interact. energy: -1.385 local terms energy: -89.937844 where: bonds (distance) C4'-P energy: -20.142 bonds (distance) P-C4' energy: -22.502 flat angles C4'-P-C4' energy: -20.651 flat angles P-C4'-P energy: -8.652 tors. eta vs tors. theta energy: -17.991 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 702 Temperature: 1.250000 Total energy: -314.428853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.428853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.599379 (E_RNA) where: Base-Base interactions energy: -221.855 where: short stacking energy: -87.349 Base-Backbone interact. energy: 0.182 local terms energy: -92.925688 where: bonds (distance) C4'-P energy: -19.307 bonds (distance) P-C4' energy: -18.581 flat angles C4'-P-C4' energy: -21.057 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -13.546 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 702 Temperature: 1.300000 Total energy: -301.676505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.676505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.455132 (E_RNA) where: Base-Base interactions energy: -207.389 where: short stacking energy: -82.406 Base-Backbone interact. energy: -1.123 local terms energy: -93.943642 where: bonds (distance) C4'-P energy: -15.309 bonds (distance) P-C4' energy: -26.318 flat angles C4'-P-C4' energy: -27.781 flat angles P-C4'-P energy: -14.484 tors. eta vs tors. theta energy: -10.052 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 702 Temperature: 1.350000 Total energy: -284.930232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.930232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.738050 (E_RNA) where: Base-Base interactions energy: -203.984 where: short stacking energy: -87.891 Base-Backbone interact. energy: -1.844 local terms energy: -84.910259 where: bonds (distance) C4'-P energy: -20.137 bonds (distance) P-C4' energy: -14.247 flat angles C4'-P-C4' energy: -27.575 flat angles P-C4'-P energy: -8.042 tors. eta vs tors. theta energy: -14.909 Dist. restrs. and SS energy: 5.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 703 Temperature: 0.900000 Total energy: -392.452256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.452256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.467055 (E_RNA) where: Base-Base interactions energy: -270.906 where: short stacking energy: -116.024 Base-Backbone interact. energy: -1.144 local terms energy: -120.416514 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -26.096 flat angles P-C4'-P energy: -14.146 tors. eta vs tors. theta energy: -30.691 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 703 Temperature: 0.950000 Total energy: -406.172029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.172029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.351895 (E_RNA) where: Base-Base interactions energy: -279.877 where: short stacking energy: -112.488 Base-Backbone interact. energy: -2.496 local terms energy: -123.978927 where: bonds (distance) C4'-P energy: -23.375 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -17.706 tors. eta vs tors. theta energy: -28.222 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 703 Temperature: 1.000000 Total energy: -397.700129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.700129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.779745 (E_RNA) where: Base-Base interactions energy: -275.128 where: short stacking energy: -111.603 Base-Backbone interact. energy: -1.454 local terms energy: -121.197528 where: bonds (distance) C4'-P energy: -27.210 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -19.543 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -26.731 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 703 Temperature: 1.050000 Total energy: -363.797028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.797028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.285037 (E_RNA) where: Base-Base interactions energy: -255.422 where: short stacking energy: -113.135 Base-Backbone interact. energy: -1.003 local terms energy: -107.859728 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -23.251 flat angles C4'-P-C4' energy: -21.557 flat angles P-C4'-P energy: -11.934 tors. eta vs tors. theta energy: -25.889 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 703 Temperature: 1.100000 Total energy: -352.600011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.600011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.637497 (E_RNA) where: Base-Base interactions energy: -255.177 where: short stacking energy: -106.152 Base-Backbone interact. energy: -0.217 local terms energy: -97.243567 where: bonds (distance) C4'-P energy: -18.067 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -17.092 flat angles P-C4'-P energy: -14.346 tors. eta vs tors. theta energy: -22.313 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 703 Temperature: 1.150000 Total energy: -348.733941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.733941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.163749 (E_RNA) where: Base-Base interactions energy: -232.561 where: short stacking energy: -95.066 Base-Backbone interact. energy: -0.488 local terms energy: -116.114536 where: bonds (distance) C4'-P energy: -27.918 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -25.101 flat angles P-C4'-P energy: -14.852 tors. eta vs tors. theta energy: -22.384 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 703 Temperature: 1.200000 Total energy: -327.718637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.718637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.391467 (E_RNA) where: Base-Base interactions energy: -231.237 where: short stacking energy: -88.822 Base-Backbone interact. energy: -1.757 local terms energy: -95.596921 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -19.571 flat angles C4'-P-C4' energy: -25.030 flat angles P-C4'-P energy: -8.560 tors. eta vs tors. theta energy: -19.259 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 703 Temperature: 1.250000 Total energy: -311.599558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.599558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.033765 (E_RNA) where: Base-Base interactions energy: -222.418 where: short stacking energy: -96.447 Base-Backbone interact. energy: -0.291 local terms energy: -89.324741 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -15.010 flat angles C4'-P-C4' energy: -18.290 flat angles P-C4'-P energy: -13.231 tors. eta vs tors. theta energy: -19.233 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 703 Temperature: 1.300000 Total energy: -295.318331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.318331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.966583 (E_RNA) where: Base-Base interactions energy: -211.862 where: short stacking energy: -83.407 Base-Backbone interact. energy: 3.356 local terms energy: -87.460178 where: bonds (distance) C4'-P energy: -19.706 bonds (distance) P-C4' energy: -25.484 flat angles C4'-P-C4' energy: -19.997 flat angles P-C4'-P energy: -11.447 tors. eta vs tors. theta energy: -10.826 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 703 Temperature: 1.350000 Total energy: -276.021303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.021303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.472003 (E_RNA) where: Base-Base interactions energy: -197.281 where: short stacking energy: -83.601 Base-Backbone interact. energy: -1.165 local terms energy: -87.025927 where: bonds (distance) C4'-P energy: -12.523 bonds (distance) P-C4' energy: -20.528 flat angles C4'-P-C4' energy: -24.956 flat angles P-C4'-P energy: -14.716 tors. eta vs tors. theta energy: -14.302 Dist. restrs. and SS energy: 9.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 704 Temperature: 0.900000 Total energy: -424.814935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.814935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.929054 (E_RNA) where: Base-Base interactions energy: -288.345 where: short stacking energy: -118.675 Base-Backbone interact. energy: -1.796 local terms energy: -134.787811 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -30.052 flat angles C4'-P-C4' energy: -28.810 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -29.117 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 704 Temperature: 0.950000 Total energy: -396.721931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.721931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.926164 (E_RNA) where: Base-Base interactions energy: -275.839 where: short stacking energy: -113.495 Base-Backbone interact. energy: -1.971 local terms energy: -119.116059 where: bonds (distance) C4'-P energy: -18.255 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -16.208 tors. eta vs tors. theta energy: -26.925 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 704 Temperature: 1.000000 Total energy: -394.901300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.901300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.997522 (E_RNA) where: Base-Base interactions energy: -277.057 where: short stacking energy: -116.493 Base-Backbone interact. energy: -1.071 local terms energy: -116.869584 where: bonds (distance) C4'-P energy: -20.564 bonds (distance) P-C4' energy: -25.507 flat angles C4'-P-C4' energy: -25.218 flat angles P-C4'-P energy: -13.875 tors. eta vs tors. theta energy: -31.705 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 704 Temperature: 1.050000 Total energy: -396.482199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.482199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.712935 (E_RNA) where: Base-Base interactions energy: -278.607 where: short stacking energy: -111.999 Base-Backbone interact. energy: -1.901 local terms energy: -116.205123 where: bonds (distance) C4'-P energy: -23.483 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -25.688 flat angles P-C4'-P energy: -17.118 tors. eta vs tors. theta energy: -25.933 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 704 Temperature: 1.100000 Total energy: -334.022403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.022403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.129496 (E_RNA) where: Base-Base interactions energy: -240.819 where: short stacking energy: -94.699 Base-Backbone interact. energy: -0.308 local terms energy: -93.001935 where: bonds (distance) C4'-P energy: -11.435 bonds (distance) P-C4' energy: -20.413 flat angles C4'-P-C4' energy: -25.696 flat angles P-C4'-P energy: -14.029 tors. eta vs tors. theta energy: -21.429 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 704 Temperature: 1.150000 Total energy: -353.032055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.032055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.108492 (E_RNA) where: Base-Base interactions energy: -245.255 where: short stacking energy: -98.825 Base-Backbone interact. energy: -1.250 local terms energy: -106.603547 where: bonds (distance) C4'-P energy: -22.038 bonds (distance) P-C4' energy: -24.305 flat angles C4'-P-C4' energy: -27.294 flat angles P-C4'-P energy: -18.180 tors. eta vs tors. theta energy: -14.787 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 704 Temperature: 1.200000 Total energy: -312.671974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.671974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.037274 (E_RNA) where: Base-Base interactions energy: -199.237 where: short stacking energy: -79.388 Base-Backbone interact. energy: -0.093 local terms energy: -113.707577 where: bonds (distance) C4'-P energy: -23.761 bonds (distance) P-C4' energy: -27.031 flat angles C4'-P-C4' energy: -27.002 flat angles P-C4'-P energy: -17.548 tors. eta vs tors. theta energy: -18.365 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 704 Temperature: 1.250000 Total energy: -304.415976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.415976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.186551 (E_RNA) where: Base-Base interactions energy: -204.527 where: short stacking energy: -80.485 Base-Backbone interact. energy: -0.658 local terms energy: -100.001418 where: bonds (distance) C4'-P energy: -22.411 bonds (distance) P-C4' energy: -24.844 flat angles C4'-P-C4' energy: -21.877 flat angles P-C4'-P energy: -11.644 tors. eta vs tors. theta energy: -19.226 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 704 Temperature: 1.300000 Total energy: -292.140679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.140679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.994532 (E_RNA) where: Base-Base interactions energy: -205.343 where: short stacking energy: -80.512 Base-Backbone interact. energy: -1.154 local terms energy: -92.497903 where: bonds (distance) C4'-P energy: -17.741 bonds (distance) P-C4' energy: -22.916 flat angles C4'-P-C4' energy: -24.425 flat angles P-C4'-P energy: -11.854 tors. eta vs tors. theta energy: -15.561 Dist. restrs. and SS energy: 6.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 704 Temperature: 1.350000 Total energy: -301.228950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.228950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.329225 (E_RNA) where: Base-Base interactions energy: -206.124 where: short stacking energy: -77.101 Base-Backbone interact. energy: 1.006 local terms energy: -96.211238 where: bonds (distance) C4'-P energy: -18.911 bonds (distance) P-C4' energy: -21.319 flat angles C4'-P-C4' energy: -18.359 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -15.997 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 705 Temperature: 0.900000 Total energy: -418.028619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.028619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.405454 (E_RNA) where: Base-Base interactions energy: -295.154 where: short stacking energy: -119.288 Base-Backbone interact. energy: -1.408 local terms energy: -121.843886 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -21.113 flat angles C4'-P-C4' energy: -26.575 flat angles P-C4'-P energy: -16.209 tors. eta vs tors. theta energy: -30.339 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 705 Temperature: 0.950000 Total energy: -400.515337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.515337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.844714 (E_RNA) where: Base-Base interactions energy: -268.111 where: short stacking energy: -114.826 Base-Backbone interact. energy: -1.518 local terms energy: -131.215609 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -27.433 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -31.109 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 705 Temperature: 1.000000 Total energy: -374.971998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.971998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.018975 (E_RNA) where: Base-Base interactions energy: -272.367 where: short stacking energy: -114.721 Base-Backbone interact. energy: 1.717 local terms energy: -104.369246 where: bonds (distance) C4'-P energy: -18.415 bonds (distance) P-C4' energy: -20.080 flat angles C4'-P-C4' energy: -24.752 flat angles P-C4'-P energy: -12.397 tors. eta vs tors. theta energy: -28.725 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 705 Temperature: 1.050000 Total energy: -387.355009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.355009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.537624 (E_RNA) where: Base-Base interactions energy: -278.265 where: short stacking energy: -112.612 Base-Backbone interact. energy: 0.795 local terms energy: -110.067634 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -22.745 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -22.330 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 705 Temperature: 1.100000 Total energy: -328.438184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.438184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.521762 (E_RNA) where: Base-Base interactions energy: -225.613 where: short stacking energy: -87.859 Base-Backbone interact. energy: -0.218 local terms energy: -102.690140 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -21.107 flat angles P-C4'-P energy: -15.455 tors. eta vs tors. theta energy: -16.057 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 705 Temperature: 1.150000 Total energy: -365.034459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.034459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.101959 (E_RNA) where: Base-Base interactions energy: -259.651 where: short stacking energy: -101.421 Base-Backbone interact. energy: -0.422 local terms energy: -105.029432 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -18.508 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -21.224 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 705 Temperature: 1.200000 Total energy: -325.791209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.791209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.887881 (E_RNA) where: Base-Base interactions energy: -227.823 where: short stacking energy: -96.447 Base-Backbone interact. energy: -0.370 local terms energy: -97.694135 where: bonds (distance) C4'-P energy: -23.575 bonds (distance) P-C4' energy: -20.739 flat angles C4'-P-C4' energy: -13.801 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -22.528 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 705 Temperature: 1.250000 Total energy: -295.994500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.994500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.440324 (E_RNA) where: Base-Base interactions energy: -198.532 where: short stacking energy: -90.241 Base-Backbone interact. energy: -0.715 local terms energy: -104.193065 where: bonds (distance) C4'-P energy: -19.665 bonds (distance) P-C4' energy: -20.790 flat angles C4'-P-C4' energy: -22.596 flat angles P-C4'-P energy: -18.915 tors. eta vs tors. theta energy: -22.227 Dist. restrs. and SS energy: 7.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 705 Temperature: 1.300000 Total energy: -290.745488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.745488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.767829 (E_RNA) where: Base-Base interactions energy: -206.703 where: short stacking energy: -70.503 Base-Backbone interact. energy: -0.688 local terms energy: -83.377446 where: bonds (distance) C4'-P energy: -14.793 bonds (distance) P-C4' energy: -22.655 flat angles C4'-P-C4' energy: -18.928 flat angles P-C4'-P energy: -12.342 tors. eta vs tors. theta energy: -14.660 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 705 Temperature: 1.350000 Total energy: -302.458752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.458752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.573035 (E_RNA) where: Base-Base interactions energy: -214.882 where: short stacking energy: -79.803 Base-Backbone interact. energy: 0.474 local terms energy: -88.165387 where: bonds (distance) C4'-P energy: -15.636 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -16.787 flat angles P-C4'-P energy: -16.555 tors. eta vs tors. theta energy: -15.959 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 706 Temperature: 0.900000 Total energy: -404.046287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.046287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.191305 (E_RNA) where: Base-Base interactions energy: -282.875 where: short stacking energy: -116.747 Base-Backbone interact. energy: -1.309 local terms energy: -120.007354 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -23.124 flat angles C4'-P-C4' energy: -23.873 flat angles P-C4'-P energy: -18.631 tors. eta vs tors. theta energy: -30.656 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 706 Temperature: 0.950000 Total energy: -388.498317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.498317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.550499 (E_RNA) where: Base-Base interactions energy: -264.165 where: short stacking energy: -107.383 Base-Backbone interact. energy: -1.619 local terms energy: -122.766027 where: bonds (distance) C4'-P energy: -22.105 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -25.381 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -27.064 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 706 Temperature: 1.000000 Total energy: -385.064125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.064125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.356051 (E_RNA) where: Base-Base interactions energy: -271.694 where: short stacking energy: -113.609 Base-Backbone interact. energy: 0.449 local terms energy: -114.111048 where: bonds (distance) C4'-P energy: -19.513 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -26.248 flat angles P-C4'-P energy: -16.762 tors. eta vs tors. theta energy: -24.379 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 706 Temperature: 1.050000 Total energy: -373.018267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.018267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.136554 (E_RNA) where: Base-Base interactions energy: -265.034 where: short stacking energy: -107.627 Base-Backbone interact. energy: -1.694 local terms energy: -106.408293 where: bonds (distance) C4'-P energy: -19.011 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -25.419 flat angles P-C4'-P energy: -12.189 tors. eta vs tors. theta energy: -28.804 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 706 Temperature: 1.100000 Total energy: -360.540135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.540135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.643390 (E_RNA) where: Base-Base interactions energy: -247.167 where: short stacking energy: -91.616 Base-Backbone interact. energy: 0.238 local terms energy: -113.713601 where: bonds (distance) C4'-P energy: -22.705 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -23.332 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -21.628 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 706 Temperature: 1.150000 Total energy: -332.236062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.236062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.417658 (E_RNA) where: Base-Base interactions energy: -237.344 where: short stacking energy: -94.352 Base-Backbone interact. energy: -0.571 local terms energy: -94.503093 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -20.078 flat angles C4'-P-C4' energy: -26.112 flat angles P-C4'-P energy: -14.922 tors. eta vs tors. theta energy: -11.462 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 706 Temperature: 1.200000 Total energy: -290.889502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.889502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.326542 (E_RNA) where: Base-Base interactions energy: -191.239 where: short stacking energy: -85.433 Base-Backbone interact. energy: -0.790 local terms energy: -105.297899 where: bonds (distance) C4'-P energy: -25.549 bonds (distance) P-C4' energy: -21.723 flat angles C4'-P-C4' energy: -24.996 flat angles P-C4'-P energy: -10.371 tors. eta vs tors. theta energy: -22.659 Dist. restrs. and SS energy: 6.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 706 Temperature: 1.250000 Total energy: -311.998749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.998749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.383851 (E_RNA) where: Base-Base interactions energy: -208.547 where: short stacking energy: -83.677 Base-Backbone interact. energy: -0.361 local terms energy: -103.475918 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -22.992 flat angles P-C4'-P energy: -14.440 tors. eta vs tors. theta energy: -17.902 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 706 Temperature: 1.300000 Total energy: -307.385441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.385441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.505465 (E_RNA) where: Base-Base interactions energy: -213.170 where: short stacking energy: -77.649 Base-Backbone interact. energy: 1.986 local terms energy: -96.321864 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -27.816 flat angles C4'-P-C4' energy: -20.444 flat angles P-C4'-P energy: -9.805 tors. eta vs tors. theta energy: -14.934 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 706 Temperature: 1.350000 Total energy: -298.406616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.406616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.803112 (E_RNA) where: Base-Base interactions energy: -222.668 where: short stacking energy: -93.694 Base-Backbone interact. energy: 2.160 local terms energy: -78.295084 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -15.554 flat angles C4'-P-C4' energy: -21.886 flat angles P-C4'-P energy: -5.681 tors. eta vs tors. theta energy: -14.012 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 707 Temperature: 0.900000 Total energy: -398.822325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.822325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.846144 (E_RNA) where: Base-Base interactions energy: -274.389 where: short stacking energy: -101.589 Base-Backbone interact. energy: -2.545 local terms energy: -121.911784 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -27.288 flat angles C4'-P-C4' energy: -26.390 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: -23.404 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 707 Temperature: 0.950000 Total energy: -398.215666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.215666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.348980 (E_RNA) where: Base-Base interactions energy: -279.583 where: short stacking energy: -113.206 Base-Backbone interact. energy: -1.338 local terms energy: -117.427861 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -27.373 flat angles P-C4'-P energy: -15.630 tors. eta vs tors. theta energy: -24.536 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 707 Temperature: 1.000000 Total energy: -372.874242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.874242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.923674 (E_RNA) where: Base-Base interactions energy: -260.805 where: short stacking energy: -108.667 Base-Backbone interact. energy: -0.938 local terms energy: -111.180522 where: bonds (distance) C4'-P energy: -20.009 bonds (distance) P-C4' energy: -27.872 flat angles C4'-P-C4' energy: -20.944 flat angles P-C4'-P energy: -16.577 tors. eta vs tors. theta energy: -25.779 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 707 Temperature: 1.050000 Total energy: -388.165033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.165033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.285725 (E_RNA) where: Base-Base interactions energy: -259.681 where: short stacking energy: -109.764 Base-Backbone interact. energy: -1.535 local terms energy: -127.069211 where: bonds (distance) C4'-P energy: -29.513 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -25.531 flat angles P-C4'-P energy: -15.876 tors. eta vs tors. theta energy: -27.913 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 707 Temperature: 1.100000 Total energy: -371.167176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.167176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.491082 (E_RNA) where: Base-Base interactions energy: -253.855 where: short stacking energy: -94.399 Base-Backbone interact. energy: -2.260 local terms energy: -115.376061 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -20.043 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -15.538 tors. eta vs tors. theta energy: -24.166 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 707 Temperature: 1.150000 Total energy: -334.394099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.394099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.746824 (E_RNA) where: Base-Base interactions energy: -234.898 where: short stacking energy: -98.848 Base-Backbone interact. energy: 0.310 local terms energy: -100.158674 where: bonds (distance) C4'-P energy: -19.132 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -21.516 flat angles P-C4'-P energy: -12.757 tors. eta vs tors. theta energy: -20.928 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 707 Temperature: 1.200000 Total energy: -279.716119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.716119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.541297 (E_RNA) where: Base-Base interactions energy: -181.121 where: short stacking energy: -82.092 Base-Backbone interact. energy: -2.489 local terms energy: -102.931398 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -20.822 flat angles C4'-P-C4' energy: -23.652 flat angles P-C4'-P energy: -11.085 tors. eta vs tors. theta energy: -22.355 Dist. restrs. and SS energy: 6.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 707 Temperature: 1.250000 Total energy: -297.446243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.446243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.613822 (E_RNA) where: Base-Base interactions energy: -215.829 where: short stacking energy: -76.225 Base-Backbone interact. energy: 0.638 local terms energy: -83.489774 where: bonds (distance) C4'-P energy: -19.069 bonds (distance) P-C4' energy: -16.236 flat angles C4'-P-C4' energy: -20.442 flat angles P-C4'-P energy: -14.401 tors. eta vs tors. theta energy: -13.342 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.067 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 707 Temperature: 1.300000 Total energy: -309.818736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.818736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.022903 (E_RNA) where: Base-Base interactions energy: -219.724 where: short stacking energy: -90.294 Base-Backbone interact. energy: 1.302 local terms energy: -91.601435 where: bonds (distance) C4'-P energy: -15.195 bonds (distance) P-C4' energy: -20.973 flat angles C4'-P-C4' energy: -20.746 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -18.004 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 707 Temperature: 1.350000 Total energy: -314.674162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.674162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.761449 (E_RNA) where: Base-Base interactions energy: -222.927 where: short stacking energy: -82.797 Base-Backbone interact. energy: -0.518 local terms energy: -91.316121 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -18.692 flat angles C4'-P-C4' energy: -25.249 flat angles P-C4'-P energy: -2.219 tors. eta vs tors. theta energy: -19.002 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 708 Temperature: 0.900000 Total energy: -395.054190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.054190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.322320 (E_RNA) where: Base-Base interactions energy: -262.051 where: short stacking energy: -102.139 Base-Backbone interact. energy: -1.485 local terms energy: -131.786635 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -31.008 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -16.587 tors. eta vs tors. theta energy: -26.602 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 708 Temperature: 0.950000 Total energy: -411.388758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.388758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.464155 (E_RNA) where: Base-Base interactions energy: -292.161 where: short stacking energy: -122.446 Base-Backbone interact. energy: -1.438 local terms energy: -117.865029 where: bonds (distance) C4'-P energy: -17.811 bonds (distance) P-C4' energy: -32.645 flat angles C4'-P-C4' energy: -26.944 flat angles P-C4'-P energy: -14.199 tors. eta vs tors. theta energy: -26.265 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 708 Temperature: 1.000000 Total energy: -376.353652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.353652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.390272 (E_RNA) where: Base-Base interactions energy: -268.928 where: short stacking energy: -111.612 Base-Backbone interact. energy: -0.867 local terms energy: -106.595153 where: bonds (distance) C4'-P energy: -20.386 bonds (distance) P-C4' energy: -20.319 flat angles C4'-P-C4' energy: -25.031 flat angles P-C4'-P energy: -18.097 tors. eta vs tors. theta energy: -22.762 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 708 Temperature: 1.050000 Total energy: -373.213723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.213723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.400503 (E_RNA) where: Base-Base interactions energy: -252.776 where: short stacking energy: -116.704 Base-Backbone interact. energy: -1.120 local terms energy: -119.504106 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -27.083 flat angles P-C4'-P energy: -15.685 tors. eta vs tors. theta energy: -28.071 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 708 Temperature: 1.100000 Total energy: -354.199209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.199209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.339691 (E_RNA) where: Base-Base interactions energy: -245.222 where: short stacking energy: -97.870 Base-Backbone interact. energy: 1.818 local terms energy: -110.935570 where: bonds (distance) C4'-P energy: -21.031 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -26.935 flat angles P-C4'-P energy: -12.249 tors. eta vs tors. theta energy: -24.317 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 708 Temperature: 1.150000 Total energy: -339.314119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.314119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.350690 (E_RNA) where: Base-Base interactions energy: -244.329 where: short stacking energy: -99.438 Base-Backbone interact. energy: 3.498 local terms energy: -98.519263 where: bonds (distance) C4'-P energy: -23.045 bonds (distance) P-C4' energy: -21.795 flat angles C4'-P-C4' energy: -25.514 flat angles P-C4'-P energy: -11.138 tors. eta vs tors. theta energy: -17.027 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 708 Temperature: 1.200000 Total energy: -299.965877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.965877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.058856 (E_RNA) where: Base-Base interactions energy: -213.288 where: short stacking energy: -73.187 Base-Backbone interact. energy: -0.151 local terms energy: -86.619589 where: bonds (distance) C4'-P energy: -23.496 bonds (distance) P-C4' energy: -20.607 flat angles C4'-P-C4' energy: -25.632 flat angles P-C4'-P energy: -6.229 tors. eta vs tors. theta energy: -10.656 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 708 Temperature: 1.250000 Total energy: -285.794316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.794316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.617365 (E_RNA) where: Base-Base interactions energy: -188.761 where: short stacking energy: -75.828 Base-Backbone interact. energy: -0.927 local terms energy: -102.929345 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -20.507 flat angles C4'-P-C4' energy: -26.909 flat angles P-C4'-P energy: -17.527 tors. eta vs tors. theta energy: -16.009 Dist. restrs. and SS energy: 6.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 708 Temperature: 1.300000 Total energy: -310.451895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.451895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.624546 (E_RNA) where: Base-Base interactions energy: -214.666 where: short stacking energy: -78.594 Base-Backbone interact. energy: 0.105 local terms energy: -96.064173 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -15.084 flat angles P-C4'-P energy: -18.857 tors. eta vs tors. theta energy: -15.991 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 708 Temperature: 1.350000 Total energy: -299.711906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.711906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.070753 (E_RNA) where: Base-Base interactions energy: -209.091 where: short stacking energy: -78.088 Base-Backbone interact. energy: 2.212 local terms energy: -93.192346 where: bonds (distance) C4'-P energy: -21.911 bonds (distance) P-C4' energy: -24.099 flat angles C4'-P-C4' energy: -17.442 flat angles P-C4'-P energy: -14.638 tors. eta vs tors. theta energy: -15.103 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 709 Temperature: 0.900000 Total energy: -412.151296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.151296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.281718 (E_RNA) where: Base-Base interactions energy: -293.170 where: short stacking energy: -116.252 Base-Backbone interact. energy: -1.697 local terms energy: -117.414674 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -24.274 flat angles C4'-P-C4' energy: -26.217 flat angles P-C4'-P energy: -13.098 tors. eta vs tors. theta energy: -27.561 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 709 Temperature: 0.950000 Total energy: -407.738738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.738738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.738738 (E_RNA) where: Base-Base interactions energy: -286.334 where: short stacking energy: -116.971 Base-Backbone interact. energy: -1.765 local terms energy: -119.640160 where: bonds (distance) C4'-P energy: -25.301 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -27.200 flat angles P-C4'-P energy: -17.530 tors. eta vs tors. theta energy: -23.892 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 709 Temperature: 1.000000 Total energy: -388.646475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.646475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.967521 (E_RNA) where: Base-Base interactions energy: -265.938 where: short stacking energy: -120.524 Base-Backbone interact. energy: -0.412 local terms energy: -122.617072 where: bonds (distance) C4'-P energy: -19.461 bonds (distance) P-C4' energy: -28.678 flat angles C4'-P-C4' energy: -26.877 flat angles P-C4'-P energy: -17.725 tors. eta vs tors. theta energy: -29.877 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 709 Temperature: 1.050000 Total energy: -375.280411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.280411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.484468 (E_RNA) where: Base-Base interactions energy: -257.281 where: short stacking energy: -116.360 Base-Backbone interact. energy: -1.424 local terms energy: -116.779697 where: bonds (distance) C4'-P energy: -16.770 bonds (distance) P-C4' energy: -24.737 flat angles C4'-P-C4' energy: -28.320 flat angles P-C4'-P energy: -16.648 tors. eta vs tors. theta energy: -30.305 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 709 Temperature: 1.100000 Total energy: -340.631301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.631301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.749215 (E_RNA) where: Base-Base interactions energy: -235.362 where: short stacking energy: -89.927 Base-Backbone interact. energy: -1.168 local terms energy: -104.219118 where: bonds (distance) C4'-P energy: -12.115 bonds (distance) P-C4' energy: -28.355 flat angles C4'-P-C4' energy: -26.686 flat angles P-C4'-P energy: -16.318 tors. eta vs tors. theta energy: -20.746 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 709 Temperature: 1.150000 Total energy: -346.407243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.407243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.478657 (E_RNA) where: Base-Base interactions energy: -236.322 where: short stacking energy: -96.581 Base-Backbone interact. energy: -0.096 local terms energy: -110.060316 where: bonds (distance) C4'-P energy: -21.392 bonds (distance) P-C4' energy: -23.878 flat angles C4'-P-C4' energy: -25.563 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -18.317 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 709 Temperature: 1.200000 Total energy: -310.744433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.744433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.118281 (E_RNA) where: Base-Base interactions energy: -211.762 where: short stacking energy: -82.419 Base-Backbone interact. energy: 0.526 local terms energy: -99.882472 where: bonds (distance) C4'-P energy: -17.089 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -21.756 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -16.174 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 709 Temperature: 1.250000 Total energy: -305.856512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.856512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.350311 (E_RNA) where: Base-Base interactions energy: -219.704 where: short stacking energy: -79.847 Base-Backbone interact. energy: 1.229 local terms energy: -87.875351 where: bonds (distance) C4'-P energy: -14.813 bonds (distance) P-C4' energy: -16.497 flat angles C4'-P-C4' energy: -24.626 flat angles P-C4'-P energy: -17.140 tors. eta vs tors. theta energy: -14.800 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 709 Temperature: 1.300000 Total energy: -281.522912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.522912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.604559 (E_RNA) where: Base-Base interactions energy: -201.729 where: short stacking energy: -93.927 Base-Backbone interact. energy: -0.939 local terms energy: -88.936989 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -18.912 flat angles C4'-P-C4' energy: -18.436 flat angles P-C4'-P energy: -15.598 tors. eta vs tors. theta energy: -14.137 Dist. restrs. and SS energy: 10.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 709 Temperature: 1.350000 Total energy: -292.500695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.500695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.995230 (E_RNA) where: Base-Base interactions energy: -213.403 where: short stacking energy: -76.179 Base-Backbone interact. energy: -0.344 local terms energy: -79.248502 where: bonds (distance) C4'-P energy: -16.382 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -20.781 flat angles P-C4'-P energy: -3.182 tors. eta vs tors. theta energy: -15.991 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 710 Temperature: 0.900000 Total energy: -414.619323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.619323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.850820 (E_RNA) where: Base-Base interactions energy: -285.795 where: short stacking energy: -124.240 Base-Backbone interact. energy: -1.986 local terms energy: -127.070049 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -28.767 flat angles C4'-P-C4' energy: -24.861 flat angles P-C4'-P energy: -17.850 tors. eta vs tors. theta energy: -30.081 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 710 Temperature: 0.950000 Total energy: -394.102105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.102105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.105497 (E_RNA) where: Base-Base interactions energy: -274.797 where: short stacking energy: -109.933 Base-Backbone interact. energy: -1.566 local terms energy: -117.742993 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -26.299 flat angles P-C4'-P energy: -15.450 tors. eta vs tors. theta energy: -27.476 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 710 Temperature: 1.000000 Total energy: -392.468107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.468107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.300402 (E_RNA) where: Base-Base interactions energy: -269.184 where: short stacking energy: -114.163 Base-Backbone interact. energy: -1.724 local terms energy: -122.391822 where: bonds (distance) C4'-P energy: -20.543 bonds (distance) P-C4' energy: -30.312 flat angles C4'-P-C4' energy: -25.903 flat angles P-C4'-P energy: -13.362 tors. eta vs tors. theta energy: -32.272 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 710 Temperature: 1.050000 Total energy: -368.583123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.583123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.925035 (E_RNA) where: Base-Base interactions energy: -257.313 where: short stacking energy: -115.457 Base-Backbone interact. energy: -0.966 local terms energy: -110.645991 where: bonds (distance) C4'-P energy: -16.742 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -9.828 tors. eta vs tors. theta energy: -26.642 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 710 Temperature: 1.100000 Total energy: -354.690714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.690714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.945705 (E_RNA) where: Base-Base interactions energy: -246.393 where: short stacking energy: -105.494 Base-Backbone interact. energy: -0.356 local terms energy: -108.196678 where: bonds (distance) C4'-P energy: -19.997 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -25.997 flat angles P-C4'-P energy: -14.506 tors. eta vs tors. theta energy: -23.132 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 710 Temperature: 1.150000 Total energy: -337.264426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.264426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.435380 (E_RNA) where: Base-Base interactions energy: -242.410 where: short stacking energy: -90.581 Base-Backbone interact. energy: -0.375 local terms energy: -94.650740 where: bonds (distance) C4'-P energy: -13.478 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -21.809 flat angles P-C4'-P energy: -12.955 tors. eta vs tors. theta energy: -22.564 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 710 Temperature: 1.200000 Total energy: -323.346908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.346908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.434357 (E_RNA) where: Base-Base interactions energy: -215.687 where: short stacking energy: -82.780 Base-Backbone interact. energy: -1.335 local terms energy: -106.412765 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -24.950 flat angles P-C4'-P energy: -14.414 tors. eta vs tors. theta energy: -16.572 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 710 Temperature: 1.250000 Total energy: -311.252781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.252781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.352621 (E_RNA) where: Base-Base interactions energy: -221.554 where: short stacking energy: -85.322 Base-Backbone interact. energy: -0.415 local terms energy: -89.384034 where: bonds (distance) C4'-P energy: -21.269 bonds (distance) P-C4' energy: -20.984 flat angles C4'-P-C4' energy: -24.678 flat angles P-C4'-P energy: -6.125 tors. eta vs tors. theta energy: -16.329 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 710 Temperature: 1.300000 Total energy: -282.613730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.613730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.384154 (E_RNA) where: Base-Base interactions energy: -196.774 where: short stacking energy: -73.956 Base-Backbone interact. energy: 0.382 local terms energy: -86.991834 where: bonds (distance) C4'-P energy: -14.497 bonds (distance) P-C4' energy: -19.666 flat angles C4'-P-C4' energy: -24.774 flat angles P-C4'-P energy: -12.182 tors. eta vs tors. theta energy: -15.873 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 710 Temperature: 1.350000 Total energy: -256.058833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.058833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.573204 (E_RNA) where: Base-Base interactions energy: -179.247 where: short stacking energy: -69.473 Base-Backbone interact. energy: -1.180 local terms energy: -85.146263 where: bonds (distance) C4'-P energy: -20.205 bonds (distance) P-C4' energy: -22.402 flat angles C4'-P-C4' energy: -19.099 flat angles P-C4'-P energy: -11.298 tors. eta vs tors. theta energy: -12.143 Dist. restrs. and SS energy: 9.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 711 Temperature: 0.900000 Total energy: -406.817644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.817644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.861695 (E_RNA) where: Base-Base interactions energy: -283.669 where: short stacking energy: -111.416 Base-Backbone interact. energy: -1.226 local terms energy: -121.966035 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -30.874 flat angles C4'-P-C4' energy: -24.191 flat angles P-C4'-P energy: -15.129 tors. eta vs tors. theta energy: -25.089 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 711 Temperature: 0.950000 Total energy: -406.690879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.690879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.799655 (E_RNA) where: Base-Base interactions energy: -272.613 where: short stacking energy: -116.921 Base-Backbone interact. energy: -0.919 local terms energy: -133.267880 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -25.776 flat angles C4'-P-C4' energy: -26.684 flat angles P-C4'-P energy: -16.847 tors. eta vs tors. theta energy: -36.625 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 711 Temperature: 1.000000 Total energy: -396.343137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.343137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.527852 (E_RNA) where: Base-Base interactions energy: -271.461 where: short stacking energy: -108.982 Base-Backbone interact. energy: -1.906 local terms energy: -123.160528 where: bonds (distance) C4'-P energy: -24.609 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -25.645 flat angles P-C4'-P energy: -17.745 tors. eta vs tors. theta energy: -27.923 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 711 Temperature: 1.050000 Total energy: -367.189528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.189528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.249415 (E_RNA) where: Base-Base interactions energy: -255.292 where: short stacking energy: -107.634 Base-Backbone interact. energy: -0.249 local terms energy: -111.708168 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -19.141 flat angles C4'-P-C4' energy: -26.184 flat angles P-C4'-P energy: -13.312 tors. eta vs tors. theta energy: -26.289 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 711 Temperature: 1.100000 Total energy: -348.497140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.497140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.712891 (E_RNA) where: Base-Base interactions energy: -234.194 where: short stacking energy: -101.451 Base-Backbone interact. energy: -0.494 local terms energy: -114.024514 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -30.545 flat angles C4'-P-C4' energy: -25.623 flat angles P-C4'-P energy: -15.669 tors. eta vs tors. theta energy: -20.321 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 711 Temperature: 1.150000 Total energy: -349.363432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.363432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.472698 (E_RNA) where: Base-Base interactions energy: -243.643 where: short stacking energy: -96.533 Base-Backbone interact. energy: -0.015 local terms energy: -105.815117 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -25.231 flat angles P-C4'-P energy: -14.366 tors. eta vs tors. theta energy: -22.912 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 711 Temperature: 1.200000 Total energy: -324.392241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.392241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.863750 (E_RNA) where: Base-Base interactions energy: -217.600 where: short stacking energy: -89.680 Base-Backbone interact. energy: -0.462 local terms energy: -106.801393 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -21.213 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -18.312 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 711 Temperature: 1.250000 Total energy: -316.252938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.252938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.486733 (E_RNA) where: Base-Base interactions energy: -230.631 where: short stacking energy: -90.976 Base-Backbone interact. energy: -1.929 local terms energy: -83.927441 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -19.153 flat angles C4'-P-C4' energy: -18.131 flat angles P-C4'-P energy: -7.908 tors. eta vs tors. theta energy: -13.400 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 711 Temperature: 1.300000 Total energy: -281.946416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.946416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.815152 (E_RNA) where: Base-Base interactions energy: -197.844 where: short stacking energy: -82.795 Base-Backbone interact. energy: -0.389 local terms energy: -84.581690 where: bonds (distance) C4'-P energy: -14.164 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -24.921 flat angles P-C4'-P energy: -11.075 tors. eta vs tors. theta energy: -14.249 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 711 Temperature: 1.350000 Total energy: -272.489151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.489151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.011267 (E_RNA) where: Base-Base interactions energy: -186.632 where: short stacking energy: -70.987 Base-Backbone interact. energy: -1.746 local terms energy: -95.632772 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -17.242 flat angles C4'-P-C4' energy: -21.573 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -12.822 Dist. restrs. and SS energy: 11.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 712 Temperature: 0.900000 Total energy: -422.269609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.269609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.289746 (E_RNA) where: Base-Base interactions energy: -288.566 where: short stacking energy: -129.611 Base-Backbone interact. energy: -1.352 local terms energy: -132.371793 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -29.969 flat angles C4'-P-C4' energy: -27.724 flat angles P-C4'-P energy: -18.094 tors. eta vs tors. theta energy: -32.278 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 712 Temperature: 0.950000 Total energy: -407.093345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.093345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.116616 (E_RNA) where: Base-Base interactions energy: -280.093 where: short stacking energy: -115.681 Base-Backbone interact. energy: -1.106 local terms energy: -125.917040 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -29.855 flat angles C4'-P-C4' energy: -26.785 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -26.211 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 712 Temperature: 1.000000 Total energy: -400.174948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.174948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.199250 (E_RNA) where: Base-Base interactions energy: -286.068 where: short stacking energy: -119.022 Base-Backbone interact. energy: -1.326 local terms energy: -112.806184 where: bonds (distance) C4'-P energy: -18.281 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -28.356 flat angles P-C4'-P energy: -13.326 tors. eta vs tors. theta energy: -31.456 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 712 Temperature: 1.050000 Total energy: -382.089033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.089033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.313935 (E_RNA) where: Base-Base interactions energy: -253.671 where: short stacking energy: -115.142 Base-Backbone interact. energy: -0.045 local terms energy: -128.597897 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -29.611 flat angles C4'-P-C4' energy: -20.891 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -30.428 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 712 Temperature: 1.100000 Total energy: -354.799328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.799328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.081499 (E_RNA) where: Base-Base interactions energy: -258.181 where: short stacking energy: -100.542 Base-Backbone interact. energy: -0.976 local terms energy: -95.924690 where: bonds (distance) C4'-P energy: -22.713 bonds (distance) P-C4' energy: -18.357 flat angles C4'-P-C4' energy: -15.844 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -20.676 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 712 Temperature: 1.150000 Total energy: -352.379048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.379048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.553021 (E_RNA) where: Base-Base interactions energy: -247.519 where: short stacking energy: -97.941 Base-Backbone interact. energy: -0.672 local terms energy: -104.361841 where: bonds (distance) C4'-P energy: -13.620 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -22.332 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -19.127 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 712 Temperature: 1.200000 Total energy: -313.981073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.981073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.269255 (E_RNA) where: Base-Base interactions energy: -231.801 where: short stacking energy: -97.677 Base-Backbone interact. energy: -0.601 local terms energy: -81.868350 where: bonds (distance) C4'-P energy: -12.902 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -13.675 flat angles P-C4'-P energy: -8.408 tors. eta vs tors. theta energy: -21.930 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 712 Temperature: 1.250000 Total energy: -317.364188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.364188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.519472 (E_RNA) where: Base-Base interactions energy: -214.066 where: short stacking energy: -90.173 Base-Backbone interact. energy: -0.287 local terms energy: -103.166661 where: bonds (distance) C4'-P energy: -17.401 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -15.528 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -22.902 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 712 Temperature: 1.300000 Total energy: -310.428251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.428251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.857432 (E_RNA) where: Base-Base interactions energy: -221.333 where: short stacking energy: -94.524 Base-Backbone interact. energy: -0.291 local terms energy: -89.233341 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -23.270 flat angles C4'-P-C4' energy: -19.934 flat angles P-C4'-P energy: -5.256 tors. eta vs tors. theta energy: -18.919 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 712 Temperature: 1.350000 Total energy: -272.356206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.356206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.231953 (E_RNA) where: Base-Base interactions energy: -179.506 where: short stacking energy: -67.645 Base-Backbone interact. energy: -0.698 local terms energy: -102.027179 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -22.536 flat angles C4'-P-C4' energy: -21.202 flat angles P-C4'-P energy: -14.408 tors. eta vs tors. theta energy: -17.869 Dist. restrs. and SS energy: 9.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 713 Temperature: 0.900000 Total energy: -418.515162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.515162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.727935 (E_RNA) where: Base-Base interactions energy: -281.345 where: short stacking energy: -124.529 Base-Backbone interact. energy: -1.928 local terms energy: -135.454988 where: bonds (distance) C4'-P energy: -26.857 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -31.380 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 713 Temperature: 0.950000 Total energy: -402.090651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.090651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.139419 (E_RNA) where: Base-Base interactions energy: -280.235 where: short stacking energy: -118.326 Base-Backbone interact. energy: -1.134 local terms energy: -120.770370 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -30.960 flat angles C4'-P-C4' energy: -24.863 flat angles P-C4'-P energy: -14.121 tors. eta vs tors. theta energy: -28.388 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 713 Temperature: 1.000000 Total energy: -394.184630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.184630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.206427 (E_RNA) where: Base-Base interactions energy: -273.194 where: short stacking energy: -107.144 Base-Backbone interact. energy: 0.314 local terms energy: -121.326183 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -22.202 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -17.948 tors. eta vs tors. theta energy: -27.396 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 713 Temperature: 1.050000 Total energy: -383.250751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.250751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.358420 (E_RNA) where: Base-Base interactions energy: -257.874 where: short stacking energy: -107.653 Base-Backbone interact. energy: -1.459 local terms energy: -124.024833 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -26.764 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 713 Temperature: 1.100000 Total energy: -374.386302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.386302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.467181 (E_RNA) where: Base-Base interactions energy: -252.872 where: short stacking energy: -116.043 Base-Backbone interact. energy: -0.552 local terms energy: -121.043704 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -21.953 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -18.757 tors. eta vs tors. theta energy: -27.269 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 713 Temperature: 1.150000 Total energy: -346.347358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.347358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.506048 (E_RNA) where: Base-Base interactions energy: -241.453 where: short stacking energy: -92.439 Base-Backbone interact. energy: -0.140 local terms energy: -104.913353 where: bonds (distance) C4'-P energy: -15.826 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -26.723 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -18.149 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 713 Temperature: 1.200000 Total energy: -325.165366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.165366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.538472 (E_RNA) where: Base-Base interactions energy: -233.454 where: short stacking energy: -94.326 Base-Backbone interact. energy: 0.160 local terms energy: -92.244787 where: bonds (distance) C4'-P energy: -18.242 bonds (distance) P-C4' energy: -20.075 flat angles C4'-P-C4' energy: -17.709 flat angles P-C4'-P energy: -17.009 tors. eta vs tors. theta energy: -19.210 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 713 Temperature: 1.250000 Total energy: -316.440565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.440565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.834760 (E_RNA) where: Base-Base interactions energy: -217.518 where: short stacking energy: -80.615 Base-Backbone interact. energy: 0.421 local terms energy: -99.737725 where: bonds (distance) C4'-P energy: -15.988 bonds (distance) P-C4' energy: -25.761 flat angles C4'-P-C4' energy: -24.618 flat angles P-C4'-P energy: -19.067 tors. eta vs tors. theta energy: -14.303 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 713 Temperature: 1.300000 Total energy: -297.197889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.197889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.244503 (E_RNA) where: Base-Base interactions energy: -211.281 where: short stacking energy: -77.752 Base-Backbone interact. energy: 2.230 local terms energy: -88.193713 where: bonds (distance) C4'-P energy: -18.385 bonds (distance) P-C4' energy: -20.119 flat angles C4'-P-C4' energy: -21.968 flat angles P-C4'-P energy: -12.711 tors. eta vs tors. theta energy: -15.010 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 713 Temperature: 1.350000 Total energy: -288.835106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.835106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.228493 (E_RNA) where: Base-Base interactions energy: -201.659 where: short stacking energy: -87.284 Base-Backbone interact. energy: 0.730 local terms energy: -93.299664 where: bonds (distance) C4'-P energy: -17.001 bonds (distance) P-C4' energy: -22.986 flat angles C4'-P-C4' energy: -24.268 flat angles P-C4'-P energy: -8.116 tors. eta vs tors. theta energy: -20.929 Dist. restrs. and SS energy: 5.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 714 Temperature: 0.900000 Total energy: -413.567029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.567029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.752405 (E_RNA) where: Base-Base interactions energy: -287.639 where: short stacking energy: -117.760 Base-Backbone interact. energy: -1.197 local terms energy: -124.916711 where: bonds (distance) C4'-P energy: -29.673 bonds (distance) P-C4' energy: -26.200 flat angles C4'-P-C4' energy: -26.551 flat angles P-C4'-P energy: -11.762 tors. eta vs tors. theta energy: -30.731 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 714 Temperature: 0.950000 Total energy: -396.019669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.019669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.190095 (E_RNA) where: Base-Base interactions energy: -271.658 where: short stacking energy: -116.633 Base-Backbone interact. energy: -0.891 local terms energy: -123.641268 where: bonds (distance) C4'-P energy: -22.365 bonds (distance) P-C4' energy: -21.159 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -31.074 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 714 Temperature: 1.000000 Total energy: -383.103402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.103402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.341961 (E_RNA) where: Base-Base interactions energy: -263.249 where: short stacking energy: -110.809 Base-Backbone interact. energy: -2.895 local terms energy: -117.197220 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -22.403 flat angles C4'-P-C4' energy: -25.860 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -27.378 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 714 Temperature: 1.050000 Total energy: -383.590950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.590950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.885572 (E_RNA) where: Base-Base interactions energy: -265.235 where: short stacking energy: -99.776 Base-Backbone interact. energy: -1.800 local terms energy: -116.850605 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -27.471 flat angles P-C4'-P energy: -18.665 tors. eta vs tors. theta energy: -22.958 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 714 Temperature: 1.100000 Total energy: -362.622408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.622408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.863381 (E_RNA) where: Base-Base interactions energy: -251.870 where: short stacking energy: -105.916 Base-Backbone interact. energy: -0.748 local terms energy: -110.244860 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -23.143 flat angles P-C4'-P energy: -17.153 tors. eta vs tors. theta energy: -19.019 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 714 Temperature: 1.150000 Total energy: -334.003793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.003793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.429264 (E_RNA) where: Base-Base interactions energy: -231.026 where: short stacking energy: -94.807 Base-Backbone interact. energy: -1.057 local terms energy: -102.346818 where: bonds (distance) C4'-P energy: -19.537 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -26.480 flat angles P-C4'-P energy: -14.299 tors. eta vs tors. theta energy: -19.436 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 714 Temperature: 1.200000 Total energy: -324.574195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.574195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.026175 (E_RNA) where: Base-Base interactions energy: -229.789 where: short stacking energy: -92.162 Base-Backbone interact. energy: -0.936 local terms energy: -94.301280 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -20.996 flat angles C4'-P-C4' energy: -22.295 flat angles P-C4'-P energy: -12.455 tors. eta vs tors. theta energy: -14.263 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 714 Temperature: 1.250000 Total energy: -317.612952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.612952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.253404 (E_RNA) where: Base-Base interactions energy: -227.943 where: short stacking energy: -90.837 Base-Backbone interact. energy: -0.848 local terms energy: -89.462751 where: bonds (distance) C4'-P energy: -13.104 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -26.573 flat angles P-C4'-P energy: -12.992 tors. eta vs tors. theta energy: -10.501 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 714 Temperature: 1.300000 Total energy: -302.820548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.820548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.410370 (E_RNA) where: Base-Base interactions energy: -217.671 where: short stacking energy: -93.735 Base-Backbone interact. energy: -1.938 local terms energy: -91.801995 where: bonds (distance) C4'-P energy: -14.451 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -13.145 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -19.865 Dist. restrs. and SS energy: 8.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 714 Temperature: 1.350000 Total energy: -305.846033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.846033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.884150 (E_RNA) where: Base-Base interactions energy: -215.068 where: short stacking energy: -83.890 Base-Backbone interact. energy: -0.071 local terms energy: -90.744669 where: bonds (distance) C4'-P energy: -19.537 bonds (distance) P-C4' energy: -15.867 flat angles C4'-P-C4' energy: -26.445 flat angles P-C4'-P energy: -11.074 tors. eta vs tors. theta energy: -17.821 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 715 Temperature: 0.900000 Total energy: -395.912862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.912862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.069405 (E_RNA) where: Base-Base interactions energy: -272.641 where: short stacking energy: -111.720 Base-Backbone interact. energy: -0.330 local terms energy: -123.098794 where: bonds (distance) C4'-P energy: -23.280 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -27.582 flat angles P-C4'-P energy: -15.314 tors. eta vs tors. theta energy: -30.091 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 715 Temperature: 0.950000 Total energy: -396.781081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.781081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.898873 (E_RNA) where: Base-Base interactions energy: -280.012 where: short stacking energy: -115.889 Base-Backbone interact. energy: -1.092 local terms energy: -115.795087 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -21.869 flat angles C4'-P-C4' energy: -24.840 flat angles P-C4'-P energy: -19.165 tors. eta vs tors. theta energy: -26.832 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 715 Temperature: 1.000000 Total energy: -384.405607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.405607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.433223 (E_RNA) where: Base-Base interactions energy: -256.662 where: short stacking energy: -112.703 Base-Backbone interact. energy: -1.625 local terms energy: -126.146366 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -28.239 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 715 Temperature: 1.050000 Total energy: -365.110451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.110451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.279517 (E_RNA) where: Base-Base interactions energy: -256.335 where: short stacking energy: -111.795 Base-Backbone interact. energy: -0.462 local terms energy: -108.483133 where: bonds (distance) C4'-P energy: -20.334 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -22.442 flat angles P-C4'-P energy: -14.193 tors. eta vs tors. theta energy: -23.331 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 715 Temperature: 1.100000 Total energy: -381.619757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.619757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.774142 (E_RNA) where: Base-Base interactions energy: -266.391 where: short stacking energy: -109.273 Base-Backbone interact. energy: -1.315 local terms energy: -114.068267 where: bonds (distance) C4'-P energy: -22.042 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -22.114 flat angles P-C4'-P energy: -16.279 tors. eta vs tors. theta energy: -26.955 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 715 Temperature: 1.150000 Total energy: -335.959509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.959509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.056797 (E_RNA) where: Base-Base interactions energy: -218.638 where: short stacking energy: -88.941 Base-Backbone interact. energy: -1.389 local terms energy: -116.029359 where: bonds (distance) C4'-P energy: -27.362 bonds (distance) P-C4' energy: -23.641 flat angles C4'-P-C4' energy: -25.384 flat angles P-C4'-P energy: -17.185 tors. eta vs tors. theta energy: -22.457 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 715 Temperature: 1.200000 Total energy: -332.297964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.297964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.302058 (E_RNA) where: Base-Base interactions energy: -237.297 where: short stacking energy: -95.787 Base-Backbone interact. energy: -1.239 local terms energy: -93.766351 where: bonds (distance) C4'-P energy: -20.258 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -22.779 flat angles P-C4'-P energy: -12.962 tors. eta vs tors. theta energy: -15.187 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 715 Temperature: 1.250000 Total energy: -322.655426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.655426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.978334 (E_RNA) where: Base-Base interactions energy: -228.635 where: short stacking energy: -90.261 Base-Backbone interact. energy: -0.107 local terms energy: -94.237005 where: bonds (distance) C4'-P energy: -16.668 bonds (distance) P-C4' energy: -21.175 flat angles C4'-P-C4' energy: -22.239 flat angles P-C4'-P energy: -17.875 tors. eta vs tors. theta energy: -16.280 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 715 Temperature: 1.300000 Total energy: -309.889174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.889174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.140717 (E_RNA) where: Base-Base interactions energy: -214.321 where: short stacking energy: -86.630 Base-Backbone interact. energy: -0.251 local terms energy: -101.569071 where: bonds (distance) C4'-P energy: -20.866 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -17.544 flat angles P-C4'-P energy: -15.031 tors. eta vs tors. theta energy: -19.818 Dist. restrs. and SS energy: 6.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 715 Temperature: 1.350000 Total energy: -326.034177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.034177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.116475 (E_RNA) where: Base-Base interactions energy: -218.007 where: short stacking energy: -83.601 Base-Backbone interact. energy: 0.332 local terms energy: -108.442386 where: bonds (distance) C4'-P energy: -26.476 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -21.750 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -15.156 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 716 Temperature: 0.900000 Total energy: -418.253891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.253891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.361480 (E_RNA) where: Base-Base interactions energy: -288.988 where: short stacking energy: -125.537 Base-Backbone interact. energy: -2.186 local terms energy: -127.187029 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -26.928 flat angles P-C4'-P energy: -18.183 tors. eta vs tors. theta energy: -31.919 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 716 Temperature: 0.950000 Total energy: -403.642409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.642409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.679511 (E_RNA) where: Base-Base interactions energy: -277.850 where: short stacking energy: -108.558 Base-Backbone interact. energy: -1.562 local terms energy: -124.267267 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -25.390 flat angles P-C4'-P energy: -16.788 tors. eta vs tors. theta energy: -28.111 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 716 Temperature: 1.000000 Total energy: -359.746731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.746731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.889853 (E_RNA) where: Base-Base interactions energy: -241.780 where: short stacking energy: -96.176 Base-Backbone interact. energy: -0.256 local terms energy: -117.853525 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -23.066 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -22.053 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 716 Temperature: 1.050000 Total energy: -383.249256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.249256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.368393 (E_RNA) where: Base-Base interactions energy: -263.205 where: short stacking energy: -108.899 Base-Backbone interact. energy: 0.766 local terms energy: -120.929328 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -23.084 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -30.965 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 716 Temperature: 1.100000 Total energy: -362.853843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.853843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.001155 (E_RNA) where: Base-Base interactions energy: -250.523 where: short stacking energy: -91.641 Base-Backbone interact. energy: -2.363 local terms energy: -110.115106 where: bonds (distance) C4'-P energy: -20.894 bonds (distance) P-C4' energy: -28.246 flat angles C4'-P-C4' energy: -22.798 flat angles P-C4'-P energy: -15.566 tors. eta vs tors. theta energy: -22.611 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 716 Temperature: 1.150000 Total energy: -368.784401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.784401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.846863 (E_RNA) where: Base-Base interactions energy: -248.553 where: short stacking energy: -101.846 Base-Backbone interact. energy: -2.923 local terms energy: -117.370849 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -25.031 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -17.996 tors. eta vs tors. theta energy: -22.165 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 716 Temperature: 1.200000 Total energy: -335.502399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.502399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.634176 (E_RNA) where: Base-Base interactions energy: -235.780 where: short stacking energy: -95.134 Base-Backbone interact. energy: -0.803 local terms energy: -99.051278 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -24.601 flat angles C4'-P-C4' energy: -23.433 flat angles P-C4'-P energy: -15.582 tors. eta vs tors. theta energy: -13.427 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 716 Temperature: 1.250000 Total energy: -331.884806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.884806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.168508 (E_RNA) where: Base-Base interactions energy: -238.802 where: short stacking energy: -101.519 Base-Backbone interact. energy: -0.058 local terms energy: -93.308819 where: bonds (distance) C4'-P energy: -16.668 bonds (distance) P-C4' energy: -21.070 flat angles C4'-P-C4' energy: -17.818 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -19.359 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 716 Temperature: 1.300000 Total energy: -330.100050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.100050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.918258 (E_RNA) where: Base-Base interactions energy: -226.556 where: short stacking energy: -104.395 Base-Backbone interact. energy: -0.210 local terms energy: -104.152142 where: bonds (distance) C4'-P energy: -24.535 bonds (distance) P-C4' energy: -19.317 flat angles C4'-P-C4' energy: -21.613 flat angles P-C4'-P energy: -15.680 tors. eta vs tors. theta energy: -23.007 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 716 Temperature: 1.350000 Total energy: -278.053936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.053936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.048048 (E_RNA) where: Base-Base interactions energy: -194.649 where: short stacking energy: -71.623 Base-Backbone interact. energy: -0.804 local terms energy: -91.594739 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -21.401 flat angles C4'-P-C4' energy: -19.299 flat angles P-C4'-P energy: -15.113 tors. eta vs tors. theta energy: -13.997 Dist. restrs. and SS energy: 8.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 717 Temperature: 0.900000 Total energy: -404.806596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.806596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.842048 (E_RNA) where: Base-Base interactions energy: -272.490 where: short stacking energy: -104.043 Base-Backbone interact. energy: -1.883 local terms energy: -130.468839 where: bonds (distance) C4'-P energy: -27.867 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -27.781 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 717 Temperature: 0.950000 Total energy: -414.551359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.551359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.584441 (E_RNA) where: Base-Base interactions energy: -286.376 where: short stacking energy: -113.323 Base-Backbone interact. energy: -1.177 local terms energy: -127.030772 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -26.302 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -15.741 tors. eta vs tors. theta energy: -30.464 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 717 Temperature: 1.000000 Total energy: -361.819825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.819825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.068639 (E_RNA) where: Base-Base interactions energy: -252.369 where: short stacking energy: -101.121 Base-Backbone interact. energy: -0.995 local terms energy: -108.705265 where: bonds (distance) C4'-P energy: -22.903 bonds (distance) P-C4' energy: -22.035 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -14.824 tors. eta vs tors. theta energy: -19.480 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 717 Temperature: 1.050000 Total energy: -387.025991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.025991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.190671 (E_RNA) where: Base-Base interactions energy: -270.292 where: short stacking energy: -119.757 Base-Backbone interact. energy: -0.422 local terms energy: -116.475807 where: bonds (distance) C4'-P energy: -22.502 bonds (distance) P-C4' energy: -19.665 flat angles C4'-P-C4' energy: -26.777 flat angles P-C4'-P energy: -15.707 tors. eta vs tors. theta energy: -31.825 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 717 Temperature: 1.100000 Total energy: -357.538360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.538360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.714942 (E_RNA) where: Base-Base interactions energy: -262.422 where: short stacking energy: -99.696 Base-Backbone interact. energy: -1.376 local terms energy: -93.916776 where: bonds (distance) C4'-P energy: -18.585 bonds (distance) P-C4' energy: -21.504 flat angles C4'-P-C4' energy: -19.054 flat angles P-C4'-P energy: -10.419 tors. eta vs tors. theta energy: -24.355 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 717 Temperature: 1.150000 Total energy: -339.059550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.059550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.059550 (E_RNA) where: Base-Base interactions energy: -223.108 where: short stacking energy: -86.800 Base-Backbone interact. energy: -0.638 local terms energy: -115.313220 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -12.293 tors. eta vs tors. theta energy: -21.328 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 717 Temperature: 1.200000 Total energy: -332.420959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.420959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.737394 (E_RNA) where: Base-Base interactions energy: -224.045 where: short stacking energy: -91.117 Base-Backbone interact. energy: -0.130 local terms energy: -108.562282 where: bonds (distance) C4'-P energy: -21.803 bonds (distance) P-C4' energy: -13.932 flat angles C4'-P-C4' energy: -26.784 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -24.929 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 717 Temperature: 1.250000 Total energy: -322.555803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.555803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.994493 (E_RNA) where: Base-Base interactions energy: -221.786 where: short stacking energy: -92.286 Base-Backbone interact. energy: -0.116 local terms energy: -101.092268 where: bonds (distance) C4'-P energy: -15.438 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -22.540 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -16.593 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 717 Temperature: 1.300000 Total energy: -317.377037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.377037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.838443 (E_RNA) where: Base-Base interactions energy: -218.499 where: short stacking energy: -83.396 Base-Backbone interact. energy: 0.808 local terms energy: -100.148357 where: bonds (distance) C4'-P energy: -20.287 bonds (distance) P-C4' energy: -21.519 flat angles C4'-P-C4' energy: -20.873 flat angles P-C4'-P energy: -16.631 tors. eta vs tors. theta energy: -20.839 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 717 Temperature: 1.350000 Total energy: -279.851995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.851995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.029940 (E_RNA) where: Base-Base interactions energy: -187.283 where: short stacking energy: -80.463 Base-Backbone interact. energy: 1.308 local terms energy: -101.055299 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -20.526 flat angles C4'-P-C4' energy: -23.145 flat angles P-C4'-P energy: -17.569 tors. eta vs tors. theta energy: -12.628 Dist. restrs. and SS energy: 7.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 718 Temperature: 0.900000 Total energy: -421.414165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.414165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.469169 (E_RNA) where: Base-Base interactions energy: -304.334 where: short stacking energy: -128.803 Base-Backbone interact. energy: -1.580 local terms energy: -115.555431 where: bonds (distance) C4'-P energy: -17.321 bonds (distance) P-C4' energy: -26.052 flat angles C4'-P-C4' energy: -26.697 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: -26.996 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 718 Temperature: 0.950000 Total energy: -398.634774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.634774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.982951 (E_RNA) where: Base-Base interactions energy: -271.387 where: short stacking energy: -114.993 Base-Backbone interact. energy: -1.738 local terms energy: -125.858054 where: bonds (distance) C4'-P energy: -25.736 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -28.057 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -29.886 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 718 Temperature: 1.000000 Total energy: -385.161477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.161477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.311106 (E_RNA) where: Base-Base interactions energy: -269.588 where: short stacking energy: -116.588 Base-Backbone interact. energy: -2.395 local terms energy: -113.327850 where: bonds (distance) C4'-P energy: -19.698 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -13.074 tors. eta vs tors. theta energy: -33.463 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 718 Temperature: 1.050000 Total energy: -347.404821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.404821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.611442 (E_RNA) where: Base-Base interactions energy: -248.125 where: short stacking energy: -96.143 Base-Backbone interact. energy: -1.313 local terms energy: -98.174298 where: bonds (distance) C4'-P energy: -19.558 bonds (distance) P-C4' energy: -20.764 flat angles C4'-P-C4' energy: -26.378 flat angles P-C4'-P energy: -15.329 tors. eta vs tors. theta energy: -16.144 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 718 Temperature: 1.100000 Total energy: -362.614067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.614067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.654002 (E_RNA) where: Base-Base interactions energy: -255.102 where: short stacking energy: -103.528 Base-Backbone interact. energy: -1.615 local terms energy: -105.936902 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -17.468 flat angles C4'-P-C4' energy: -27.126 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -20.482 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 718 Temperature: 1.150000 Total energy: -340.372490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.372490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.372490 (E_RNA) where: Base-Base interactions energy: -241.907 where: short stacking energy: -96.981 Base-Backbone interact. energy: 1.263 local terms energy: -99.728817 where: bonds (distance) C4'-P energy: -26.261 bonds (distance) P-C4' energy: -14.725 flat angles C4'-P-C4' energy: -21.331 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -18.329 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 718 Temperature: 1.200000 Total energy: -332.871950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.871950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.093141 (E_RNA) where: Base-Base interactions energy: -234.166 where: short stacking energy: -101.858 Base-Backbone interact. energy: 0.345 local terms energy: -99.271569 where: bonds (distance) C4'-P energy: -13.476 bonds (distance) P-C4' energy: -25.844 flat angles C4'-P-C4' energy: -25.719 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -16.356 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 718 Temperature: 1.250000 Total energy: -317.212059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.212059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.299896 (E_RNA) where: Base-Base interactions energy: -226.569 where: short stacking energy: -89.573 Base-Backbone interact. energy: 0.314 local terms energy: -91.044531 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -19.875 flat angles C4'-P-C4' energy: -19.320 flat angles P-C4'-P energy: -9.847 tors. eta vs tors. theta energy: -18.662 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 718 Temperature: 1.300000 Total energy: -314.857134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.857134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.383356 (E_RNA) where: Base-Base interactions energy: -213.678 where: short stacking energy: -84.976 Base-Backbone interact. energy: 0.138 local terms energy: -101.843316 where: bonds (distance) C4'-P energy: -20.644 bonds (distance) P-C4' energy: -19.195 flat angles C4'-P-C4' energy: -23.174 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: -21.014 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 718 Temperature: 1.350000 Total energy: -275.883762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.883762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.434511 (E_RNA) where: Base-Base interactions energy: -190.379 where: short stacking energy: -86.236 Base-Backbone interact. energy: 0.270 local terms energy: -93.326237 where: bonds (distance) C4'-P energy: -18.310 bonds (distance) P-C4' energy: -17.895 flat angles C4'-P-C4' energy: -26.307 flat angles P-C4'-P energy: -15.443 tors. eta vs tors. theta energy: -15.372 Dist. restrs. and SS energy: 7.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 719 Temperature: 0.900000 Total energy: -422.071568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.071568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.286335 (E_RNA) where: Base-Base interactions energy: -287.949 where: short stacking energy: -122.029 Base-Backbone interact. energy: -1.856 local terms energy: -132.481176 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -24.274 flat angles C4'-P-C4' energy: -28.901 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -32.954 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 719 Temperature: 0.950000 Total energy: -401.933078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.933078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.013454 (E_RNA) where: Base-Base interactions energy: -275.928 where: short stacking energy: -112.383 Base-Backbone interact. energy: -0.740 local terms energy: -125.345524 where: bonds (distance) C4'-P energy: -26.650 bonds (distance) P-C4' energy: -28.320 flat angles C4'-P-C4' energy: -24.976 flat angles P-C4'-P energy: -16.993 tors. eta vs tors. theta energy: -28.407 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 719 Temperature: 1.000000 Total energy: -380.569479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.569479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.687737 (E_RNA) where: Base-Base interactions energy: -256.263 where: short stacking energy: -103.461 Base-Backbone interact. energy: -0.370 local terms energy: -124.055476 where: bonds (distance) C4'-P energy: -25.168 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -27.736 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -25.946 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 719 Temperature: 1.050000 Total energy: -363.815091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.815091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.885337 (E_RNA) where: Base-Base interactions energy: -257.393 where: short stacking energy: -104.439 Base-Backbone interact. energy: -1.118 local terms energy: -105.374359 where: bonds (distance) C4'-P energy: -16.660 bonds (distance) P-C4' energy: -28.535 flat angles C4'-P-C4' energy: -21.068 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -18.918 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 719 Temperature: 1.100000 Total energy: -345.089395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.089395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.323379 (E_RNA) where: Base-Base interactions energy: -238.757 where: short stacking energy: -95.207 Base-Backbone interact. energy: -1.266 local terms energy: -105.300653 where: bonds (distance) C4'-P energy: -26.460 bonds (distance) P-C4' energy: -23.593 flat angles C4'-P-C4' energy: -26.699 flat angles P-C4'-P energy: -14.434 tors. eta vs tors. theta energy: -14.116 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 719 Temperature: 1.150000 Total energy: -337.210914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.210914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.351531 (E_RNA) where: Base-Base interactions energy: -228.296 where: short stacking energy: -95.965 Base-Backbone interact. energy: -0.392 local terms energy: -108.663763 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -24.742 flat angles C4'-P-C4' energy: -27.095 flat angles P-C4'-P energy: -14.699 tors. eta vs tors. theta energy: -18.506 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 719 Temperature: 1.200000 Total energy: -328.133371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.133371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.442530 (E_RNA) where: Base-Base interactions energy: -228.766 where: short stacking energy: -98.791 Base-Backbone interact. energy: -0.307 local terms energy: -99.369825 where: bonds (distance) C4'-P energy: -19.746 bonds (distance) P-C4' energy: -19.311 flat angles C4'-P-C4' energy: -27.319 flat angles P-C4'-P energy: -13.668 tors. eta vs tors. theta energy: -19.326 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 719 Temperature: 1.250000 Total energy: -302.411219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.411219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.465518 (E_RNA) where: Base-Base interactions energy: -211.918 where: short stacking energy: -82.755 Base-Backbone interact. energy: -0.393 local terms energy: -90.153739 where: bonds (distance) C4'-P energy: -18.588 bonds (distance) P-C4' energy: -19.765 flat angles C4'-P-C4' energy: -26.494 flat angles P-C4'-P energy: -8.085 tors. eta vs tors. theta energy: -17.222 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 719 Temperature: 1.300000 Total energy: -323.702300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.702300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.793886 (E_RNA) where: Base-Base interactions energy: -228.964 where: short stacking energy: -90.921 Base-Backbone interact. energy: 0.905 local terms energy: -95.734644 where: bonds (distance) C4'-P energy: -18.515 bonds (distance) P-C4' energy: -21.854 flat angles C4'-P-C4' energy: -23.767 flat angles P-C4'-P energy: -12.250 tors. eta vs tors. theta energy: -19.348 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 719 Temperature: 1.350000 Total energy: -271.711399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.711399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.287963 (E_RNA) where: Base-Base interactions energy: -191.527 where: short stacking energy: -71.407 Base-Backbone interact. energy: -0.886 local terms energy: -84.875164 where: bonds (distance) C4'-P energy: -24.336 bonds (distance) P-C4' energy: -13.278 flat angles C4'-P-C4' energy: -23.379 flat angles P-C4'-P energy: -13.476 tors. eta vs tors. theta energy: -10.407 Dist. restrs. and SS energy: 5.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 720 Temperature: 0.900000 Total energy: -423.812484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.812484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.821249 (E_RNA) where: Base-Base interactions energy: -291.299 where: short stacking energy: -121.383 Base-Backbone interact. energy: -0.947 local terms energy: -131.574916 where: bonds (distance) C4'-P energy: -27.301 bonds (distance) P-C4' energy: -25.269 flat angles C4'-P-C4' energy: -27.464 flat angles P-C4'-P energy: -19.864 tors. eta vs tors. theta energy: -31.677 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 720 Temperature: 0.950000 Total energy: -396.442776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.442776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.824559 (E_RNA) where: Base-Base interactions energy: -267.651 where: short stacking energy: -113.002 Base-Backbone interact. energy: -1.919 local terms energy: -127.254128 where: bonds (distance) C4'-P energy: -26.075 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -15.541 tors. eta vs tors. theta energy: -31.742 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 720 Temperature: 1.000000 Total energy: -369.456516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.456516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.551721 (E_RNA) where: Base-Base interactions energy: -259.543 where: short stacking energy: -112.266 Base-Backbone interact. energy: -1.155 local terms energy: -108.854122 where: bonds (distance) C4'-P energy: -21.571 bonds (distance) P-C4' energy: -20.000 flat angles C4'-P-C4' energy: -26.680 flat angles P-C4'-P energy: -15.018 tors. eta vs tors. theta energy: -25.584 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 720 Temperature: 1.050000 Total energy: -366.571751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.571751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.654634 (E_RNA) where: Base-Base interactions energy: -249.975 where: short stacking energy: -103.044 Base-Backbone interact. energy: -1.476 local terms energy: -115.203094 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -24.808 flat angles C4'-P-C4' energy: -22.858 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: -24.342 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 720 Temperature: 1.100000 Total energy: -345.196462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.196462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.204567 (E_RNA) where: Base-Base interactions energy: -228.435 where: short stacking energy: -93.968 Base-Backbone interact. energy: 0.886 local terms energy: -117.656362 where: bonds (distance) C4'-P energy: -28.521 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -27.305 flat angles P-C4'-P energy: -13.403 tors. eta vs tors. theta energy: -20.942 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 720 Temperature: 1.150000 Total energy: -329.897353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.897353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.986078 (E_RNA) where: Base-Base interactions energy: -237.126 where: short stacking energy: -90.089 Base-Backbone interact. energy: -1.339 local terms energy: -91.521337 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -21.054 flat angles C4'-P-C4' energy: -23.555 flat angles P-C4'-P energy: -12.017 tors. eta vs tors. theta energy: -12.362 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 720 Temperature: 1.200000 Total energy: -315.449214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.449214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.774729 (E_RNA) where: Base-Base interactions energy: -219.251 where: short stacking energy: -88.094 Base-Backbone interact. energy: -0.134 local terms energy: -96.389878 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -20.813 flat angles P-C4'-P energy: -10.404 tors. eta vs tors. theta energy: -17.096 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 720 Temperature: 1.250000 Total energy: -304.192090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.192090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.648886 (E_RNA) where: Base-Base interactions energy: -206.530 where: short stacking energy: -81.041 Base-Backbone interact. energy: -0.567 local terms energy: -97.551521 where: bonds (distance) C4'-P energy: -19.572 bonds (distance) P-C4' energy: -28.165 flat angles C4'-P-C4' energy: -23.577 flat angles P-C4'-P energy: -11.311 tors. eta vs tors. theta energy: -14.926 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 720 Temperature: 1.300000 Total energy: -264.004789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.004789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.952352 (E_RNA) where: Base-Base interactions energy: -194.294 where: short stacking energy: -82.002 Base-Backbone interact. energy: -1.347 local terms energy: -77.311137 where: bonds (distance) C4'-P energy: -19.880 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -14.516 flat angles P-C4'-P energy: -10.029 tors. eta vs tors. theta energy: -12.288 Dist. restrs. and SS energy: 8.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 720 Temperature: 1.350000 Total energy: -293.498169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.498169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.596341 (E_RNA) where: Base-Base interactions energy: -208.001 where: short stacking energy: -81.144 Base-Backbone interact. energy: -0.127 local terms energy: -85.468492 where: bonds (distance) C4'-P energy: -15.961 bonds (distance) P-C4' energy: -18.556 flat angles C4'-P-C4' energy: -18.967 flat angles P-C4'-P energy: -15.669 tors. eta vs tors. theta energy: -16.315 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 721 Temperature: 0.900000 Total energy: -427.768808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.768808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.823231 (E_RNA) where: Base-Base interactions energy: -296.848 where: short stacking energy: -130.150 Base-Backbone interact. energy: -3.124 local terms energy: -127.851230 where: bonds (distance) C4'-P energy: -19.018 bonds (distance) P-C4' energy: -29.278 flat angles C4'-P-C4' energy: -27.992 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: -33.732 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 721 Temperature: 0.950000 Total energy: -391.648940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.648940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.667469 (E_RNA) where: Base-Base interactions energy: -268.678 where: short stacking energy: -114.514 Base-Backbone interact. energy: -1.748 local terms energy: -121.241245 where: bonds (distance) C4'-P energy: -18.490 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -25.479 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -30.613 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 721 Temperature: 1.000000 Total energy: -383.006185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.006185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.258288 (E_RNA) where: Base-Base interactions energy: -265.197 where: short stacking energy: -115.192 Base-Backbone interact. energy: -0.751 local terms energy: -117.310338 where: bonds (distance) C4'-P energy: -22.820 bonds (distance) P-C4' energy: -30.610 flat angles C4'-P-C4' energy: -24.529 flat angles P-C4'-P energy: -15.746 tors. eta vs tors. theta energy: -23.605 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 721 Temperature: 1.050000 Total energy: -382.733307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.733307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.846605 (E_RNA) where: Base-Base interactions energy: -268.714 where: short stacking energy: -104.119 Base-Backbone interact. energy: -2.786 local terms energy: -111.347212 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -20.270 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -23.678 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 721 Temperature: 1.100000 Total energy: -347.532176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.532176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.868136 (E_RNA) where: Base-Base interactions energy: -235.940 where: short stacking energy: -104.885 Base-Backbone interact. energy: -0.263 local terms energy: -111.664219 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -26.208 flat angles P-C4'-P energy: -15.747 tors. eta vs tors. theta energy: -22.250 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 721 Temperature: 1.150000 Total energy: -322.553621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.553621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.586919 (E_RNA) where: Base-Base interactions energy: -217.862 where: short stacking energy: -90.656 Base-Backbone interact. energy: -0.378 local terms energy: -104.347641 where: bonds (distance) C4'-P energy: -19.324 bonds (distance) P-C4' energy: -23.583 flat angles C4'-P-C4' energy: -25.888 flat angles P-C4'-P energy: -15.693 tors. eta vs tors. theta energy: -19.860 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 721 Temperature: 1.200000 Total energy: -325.845687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.845687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.968449 (E_RNA) where: Base-Base interactions energy: -228.296 where: short stacking energy: -85.855 Base-Backbone interact. energy: 0.610 local terms energy: -98.282708 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -21.330 flat angles C4'-P-C4' energy: -25.817 flat angles P-C4'-P energy: -13.704 tors. eta vs tors. theta energy: -14.480 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 721 Temperature: 1.250000 Total energy: -282.028503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.028503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.218728 (E_RNA) where: Base-Base interactions energy: -199.276 where: short stacking energy: -82.877 Base-Backbone interact. energy: -1.730 local terms energy: -88.250059 where: bonds (distance) C4'-P energy: -19.476 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -17.181 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: -12.975 Dist. restrs. and SS energy: 7.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 721 Temperature: 1.300000 Total energy: -299.182833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.182833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.362701 (E_RNA) where: Base-Base interactions energy: -203.509 where: short stacking energy: -75.178 Base-Backbone interact. energy: 0.175 local terms energy: -96.028513 where: bonds (distance) C4'-P energy: -21.180 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -22.480 flat angles P-C4'-P energy: -12.539 tors. eta vs tors. theta energy: -10.462 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 721 Temperature: 1.350000 Total energy: -297.594663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.594663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.704378 (E_RNA) where: Base-Base interactions energy: -210.884 where: short stacking energy: -79.459 Base-Backbone interact. energy: 0.861 local terms energy: -87.681425 where: bonds (distance) C4'-P energy: -20.183 bonds (distance) P-C4' energy: -16.667 flat angles C4'-P-C4' energy: -17.974 flat angles P-C4'-P energy: -17.539 tors. eta vs tors. theta energy: -15.320 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 722 Temperature: 0.900000 Total energy: -405.690335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.690335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.984008 (E_RNA) where: Base-Base interactions energy: -285.006 where: short stacking energy: -134.240 Base-Backbone interact. energy: -1.482 local terms energy: -119.496612 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -25.424 flat angles C4'-P-C4' energy: -27.471 flat angles P-C4'-P energy: -15.235 tors. eta vs tors. theta energy: -29.040 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 722 Temperature: 0.950000 Total energy: -432.285785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.285785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.288933 (E_RNA) where: Base-Base interactions energy: -302.379 where: short stacking energy: -128.651 Base-Backbone interact. energy: -3.031 local terms energy: -126.879135 where: bonds (distance) C4'-P energy: -18.337 bonds (distance) P-C4' energy: -28.330 flat angles C4'-P-C4' energy: -27.619 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -31.711 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 722 Temperature: 1.000000 Total energy: -391.174724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.174724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.325088 (E_RNA) where: Base-Base interactions energy: -267.832 where: short stacking energy: -109.408 Base-Backbone interact. energy: -1.172 local terms energy: -122.320563 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -26.681 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -24.792 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 722 Temperature: 1.050000 Total energy: -375.426318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.426318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.571650 (E_RNA) where: Base-Base interactions energy: -271.926 where: short stacking energy: -108.305 Base-Backbone interact. energy: -0.260 local terms energy: -103.385989 where: bonds (distance) C4'-P energy: -22.275 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -19.723 flat angles P-C4'-P energy: -13.637 tors. eta vs tors. theta energy: -20.926 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 722 Temperature: 1.100000 Total energy: -349.992381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.992381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.110069 (E_RNA) where: Base-Base interactions energy: -238.648 where: short stacking energy: -92.433 Base-Backbone interact. energy: -0.602 local terms energy: -110.860047 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -21.723 flat angles C4'-P-C4' energy: -27.713 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: -22.219 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 722 Temperature: 1.150000 Total energy: -343.775589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.775589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.223569 (E_RNA) where: Base-Base interactions energy: -228.998 where: short stacking energy: -92.199 Base-Backbone interact. energy: 0.302 local terms energy: -115.527834 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -24.714 flat angles C4'-P-C4' energy: -26.975 flat angles P-C4'-P energy: -17.861 tors. eta vs tors. theta energy: -18.943 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 722 Temperature: 1.200000 Total energy: -359.816535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.816535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.890755 (E_RNA) where: Base-Base interactions energy: -250.997 where: short stacking energy: -107.333 Base-Backbone interact. energy: -0.846 local terms energy: -108.047272 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -28.670 flat angles C4'-P-C4' energy: -23.809 flat angles P-C4'-P energy: -9.339 tors. eta vs tors. theta energy: -23.559 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 722 Temperature: 1.250000 Total energy: -269.103064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.103064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.957057 (E_RNA) where: Base-Base interactions energy: -187.933 where: short stacking energy: -75.085 Base-Backbone interact. energy: -0.855 local terms energy: -85.169306 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -20.151 flat angles C4'-P-C4' energy: -15.364 flat angles P-C4'-P energy: -13.346 tors. eta vs tors. theta energy: -8.616 Dist. restrs. and SS energy: 4.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 722 Temperature: 1.300000 Total energy: -307.171612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.171612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.482198 (E_RNA) where: Base-Base interactions energy: -212.361 where: short stacking energy: -86.136 Base-Backbone interact. energy: 0.202 local terms energy: -95.323879 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -19.275 flat angles C4'-P-C4' energy: -21.115 flat angles P-C4'-P energy: -15.469 tors. eta vs tors. theta energy: -17.418 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 722 Temperature: 1.350000 Total energy: -299.176438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.176438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.431867 (E_RNA) where: Base-Base interactions energy: -219.923 where: short stacking energy: -83.449 Base-Backbone interact. energy: 0.743 local terms energy: -80.252502 where: bonds (distance) C4'-P energy: -12.303 bonds (distance) P-C4' energy: -21.486 flat angles C4'-P-C4' energy: -23.477 flat angles P-C4'-P energy: -8.004 tors. eta vs tors. theta energy: -14.983 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 723 Temperature: 0.900000 Total energy: -407.259333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.259333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.483686 (E_RNA) where: Base-Base interactions energy: -291.550 where: short stacking energy: -132.007 Base-Backbone interact. energy: 0.369 local terms energy: -116.303234 where: bonds (distance) C4'-P energy: -22.896 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -22.929 flat angles P-C4'-P energy: -14.562 tors. eta vs tors. theta energy: -30.190 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 723 Temperature: 0.950000 Total energy: -430.326922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.326922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.358127 (E_RNA) where: Base-Base interactions energy: -297.795 where: short stacking energy: -122.833 Base-Backbone interact. energy: -1.812 local terms energy: -130.750540 where: bonds (distance) C4'-P energy: -22.610 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -16.094 tors. eta vs tors. theta energy: -34.894 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 723 Temperature: 1.000000 Total energy: -376.669662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.669662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.688745 (E_RNA) where: Base-Base interactions energy: -259.328 where: short stacking energy: -109.696 Base-Backbone interact. energy: -2.501 local terms energy: -114.859763 where: bonds (distance) C4'-P energy: -19.858 bonds (distance) P-C4' energy: -29.719 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -20.343 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 723 Temperature: 1.050000 Total energy: -372.926233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.926233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.934731 (E_RNA) where: Base-Base interactions energy: -265.649 where: short stacking energy: -108.931 Base-Backbone interact. energy: -0.890 local terms energy: -106.395602 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -23.835 flat angles C4'-P-C4' energy: -24.323 flat angles P-C4'-P energy: -14.727 tors. eta vs tors. theta energy: -21.738 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 723 Temperature: 1.100000 Total energy: -361.051681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.051681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.198052 (E_RNA) where: Base-Base interactions energy: -248.779 where: short stacking energy: -103.890 Base-Backbone interact. energy: -0.272 local terms energy: -112.147897 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -21.838 flat angles C4'-P-C4' energy: -22.812 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -24.894 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 723 Temperature: 1.150000 Total energy: -359.783097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.783097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.885440 (E_RNA) where: Base-Base interactions energy: -251.735 where: short stacking energy: -105.584 Base-Backbone interact. energy: -0.363 local terms energy: -107.787804 where: bonds (distance) C4'-P energy: -14.332 bonds (distance) P-C4' energy: -24.027 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -13.270 tors. eta vs tors. theta energy: -27.543 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 723 Temperature: 1.200000 Total energy: -328.185595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.185595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.784525 (E_RNA) where: Base-Base interactions energy: -219.227 where: short stacking energy: -95.636 Base-Backbone interact. energy: -0.131 local terms energy: -109.426827 where: bonds (distance) C4'-P energy: -23.372 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -24.191 flat angles P-C4'-P energy: -14.692 tors. eta vs tors. theta energy: -18.844 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 723 Temperature: 1.250000 Total energy: -325.394821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.394821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.404421 (E_RNA) where: Base-Base interactions energy: -230.865 where: short stacking energy: -90.678 Base-Backbone interact. energy: 0.572 local terms energy: -95.111069 where: bonds (distance) C4'-P energy: -17.872 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -25.869 flat angles P-C4'-P energy: -9.108 tors. eta vs tors. theta energy: -19.188 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 723 Temperature: 1.300000 Total energy: -269.091169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.091169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.725601 (E_RNA) where: Base-Base interactions energy: -181.707 where: short stacking energy: -70.899 Base-Backbone interact. energy: -1.463 local terms energy: -92.554939 where: bonds (distance) C4'-P energy: -25.744 bonds (distance) P-C4' energy: -21.646 flat angles C4'-P-C4' energy: -23.279 flat angles P-C4'-P energy: -13.852 tors. eta vs tors. theta energy: -8.033 Dist. restrs. and SS energy: 6.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 723 Temperature: 1.350000 Total energy: -288.273916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.273916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.897686 (E_RNA) where: Base-Base interactions energy: -202.737 where: short stacking energy: -81.734 Base-Backbone interact. energy: -0.322 local terms energy: -85.838127 where: bonds (distance) C4'-P energy: -18.048 bonds (distance) P-C4' energy: -22.350 flat angles C4'-P-C4' energy: -18.589 flat angles P-C4'-P energy: -10.885 tors. eta vs tors. theta energy: -15.967 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 724 Temperature: 0.900000 Total energy: -428.783872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.783872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.866633 (E_RNA) where: Base-Base interactions energy: -297.837 where: short stacking energy: -129.735 Base-Backbone interact. energy: -1.699 local terms energy: -129.330593 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -28.207 flat angles C4'-P-C4' energy: -26.686 flat angles P-C4'-P energy: -13.864 tors. eta vs tors. theta energy: -34.094 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 724 Temperature: 0.950000 Total energy: -405.804194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.804194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.880318 (E_RNA) where: Base-Base interactions energy: -278.509 where: short stacking energy: -121.586 Base-Backbone interact. energy: -0.894 local terms energy: -126.745196 where: bonds (distance) C4'-P energy: -25.388 bonds (distance) P-C4' energy: -28.583 flat angles C4'-P-C4' energy: -22.861 flat angles P-C4'-P energy: -18.472 tors. eta vs tors. theta energy: -31.442 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 724 Temperature: 1.000000 Total energy: -384.160987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.160987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.295705 (E_RNA) where: Base-Base interactions energy: -266.358 where: short stacking energy: -109.478 Base-Backbone interact. energy: -3.328 local terms energy: -114.609668 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -18.291 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -18.495 tors. eta vs tors. theta energy: -21.889 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 724 Temperature: 1.050000 Total energy: -370.651178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.651178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.758106 (E_RNA) where: Base-Base interactions energy: -251.741 where: short stacking energy: -113.972 Base-Backbone interact. energy: -0.089 local terms energy: -118.928022 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -25.710 flat angles C4'-P-C4' energy: -25.525 flat angles P-C4'-P energy: -17.450 tors. eta vs tors. theta energy: -25.022 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 724 Temperature: 1.100000 Total energy: -346.314588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.314588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.749938 (E_RNA) where: Base-Base interactions energy: -243.296 where: short stacking energy: -102.615 Base-Backbone interact. energy: -0.799 local terms energy: -102.655381 where: bonds (distance) C4'-P energy: -25.558 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -13.001 flat angles P-C4'-P energy: -18.690 tors. eta vs tors. theta energy: -21.205 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 724 Temperature: 1.150000 Total energy: -342.164842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.164842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.433766 (E_RNA) where: Base-Base interactions energy: -234.952 where: short stacking energy: -92.946 Base-Backbone interact. energy: 0.795 local terms energy: -108.276399 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -22.593 flat angles C4'-P-C4' energy: -18.973 flat angles P-C4'-P energy: -20.700 tors. eta vs tors. theta energy: -24.565 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 724 Temperature: 1.200000 Total energy: -315.478491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.478491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.854963 (E_RNA) where: Base-Base interactions energy: -217.743 where: short stacking energy: -87.424 Base-Backbone interact. energy: -0.492 local terms energy: -97.620255 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -21.495 flat angles C4'-P-C4' energy: -19.886 flat angles P-C4'-P energy: -16.553 tors. eta vs tors. theta energy: -15.133 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 724 Temperature: 1.250000 Total energy: -313.637573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.637573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.822380 (E_RNA) where: Base-Base interactions energy: -217.253 where: short stacking energy: -83.937 Base-Backbone interact. energy: -0.600 local terms energy: -95.969486 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -20.716 flat angles P-C4'-P energy: -15.577 tors. eta vs tors. theta energy: -16.430 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 724 Temperature: 1.300000 Total energy: -295.114793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.114793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.509836 (E_RNA) where: Base-Base interactions energy: -197.663 where: short stacking energy: -76.459 Base-Backbone interact. energy: 0.066 local terms energy: -97.912640 where: bonds (distance) C4'-P energy: -20.134 bonds (distance) P-C4' energy: -30.445 flat angles C4'-P-C4' energy: -20.485 flat angles P-C4'-P energy: -14.930 tors. eta vs tors. theta energy: -11.918 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 724 Temperature: 1.350000 Total energy: -259.461383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.461383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.083969 (E_RNA) where: Base-Base interactions energy: -168.179 where: short stacking energy: -74.872 Base-Backbone interact. energy: 0.802 local terms energy: -100.706386 where: bonds (distance) C4'-P energy: -25.608 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -24.778 flat angles P-C4'-P energy: -8.203 tors. eta vs tors. theta energy: -16.952 Dist. restrs. and SS energy: 8.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 725 Temperature: 0.900000 Total energy: -424.503407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.503407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.844915 (E_RNA) where: Base-Base interactions energy: -294.555 where: short stacking energy: -125.815 Base-Backbone interact. energy: -3.638 local terms energy: -126.651670 where: bonds (distance) C4'-P energy: -23.943 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -24.788 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -31.368 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 725 Temperature: 0.950000 Total energy: -396.178057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.178057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.282418 (E_RNA) where: Base-Base interactions energy: -265.462 where: short stacking energy: -107.976 Base-Backbone interact. energy: -1.949 local terms energy: -128.871507 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -31.528 flat angles C4'-P-C4' energy: -26.488 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -26.708 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 725 Temperature: 1.000000 Total energy: -410.666246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.666246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.690040 (E_RNA) where: Base-Base interactions energy: -283.395 where: short stacking energy: -124.808 Base-Backbone interact. energy: -1.549 local terms energy: -125.745459 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -26.699 flat angles C4'-P-C4' energy: -27.916 flat angles P-C4'-P energy: -10.497 tors. eta vs tors. theta energy: -33.690 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 725 Temperature: 1.050000 Total energy: -372.242912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.242912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.603808 (E_RNA) where: Base-Base interactions energy: -251.475 where: short stacking energy: -110.130 Base-Backbone interact. energy: 0.876 local terms energy: -122.005529 where: bonds (distance) C4'-P energy: -28.247 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -26.570 flat angles P-C4'-P energy: -12.399 tors. eta vs tors. theta energy: -25.294 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 725 Temperature: 1.100000 Total energy: -353.404441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.404441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.722624 (E_RNA) where: Base-Base interactions energy: -255.103 where: short stacking energy: -104.774 Base-Backbone interact. energy: -1.312 local terms energy: -97.308245 where: bonds (distance) C4'-P energy: -11.400 bonds (distance) P-C4' energy: -21.803 flat angles C4'-P-C4' energy: -23.049 flat angles P-C4'-P energy: -13.875 tors. eta vs tors. theta energy: -27.182 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 725 Temperature: 1.150000 Total energy: -346.941132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.941132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.118748 (E_RNA) where: Base-Base interactions energy: -237.559 where: short stacking energy: -97.332 Base-Backbone interact. energy: -1.253 local terms energy: -108.306516 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -16.074 flat angles C4'-P-C4' energy: -27.168 flat angles P-C4'-P energy: -17.083 tors. eta vs tors. theta energy: -21.686 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 725 Temperature: 1.200000 Total energy: -321.855985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.855985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.990439 (E_RNA) where: Base-Base interactions energy: -225.237 where: short stacking energy: -94.649 Base-Backbone interact. energy: -0.198 local terms energy: -96.555749 where: bonds (distance) C4'-P energy: -22.904 bonds (distance) P-C4' energy: -22.723 flat angles C4'-P-C4' energy: -20.131 flat angles P-C4'-P energy: -12.258 tors. eta vs tors. theta energy: -18.539 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 725 Temperature: 1.250000 Total energy: -323.763915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.763915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.110037 (E_RNA) where: Base-Base interactions energy: -223.720 where: short stacking energy: -90.157 Base-Backbone interact. energy: -0.032 local terms energy: -100.358317 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -18.990 flat angles C4'-P-C4' energy: -22.191 flat angles P-C4'-P energy: -15.431 tors. eta vs tors. theta energy: -20.381 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 725 Temperature: 1.300000 Total energy: -295.030449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.030449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.249715 (E_RNA) where: Base-Base interactions energy: -206.599 where: short stacking energy: -76.854 Base-Backbone interact. energy: 2.942 local terms energy: -91.592992 where: bonds (distance) C4'-P energy: -22.138 bonds (distance) P-C4' energy: -18.141 flat angles C4'-P-C4' energy: -21.100 flat angles P-C4'-P energy: -15.390 tors. eta vs tors. theta energy: -14.824 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 725 Temperature: 1.350000 Total energy: -260.552881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.552881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.169512 (E_RNA) where: Base-Base interactions energy: -178.910 where: short stacking energy: -79.848 Base-Backbone interact. energy: 0.595 local terms energy: -91.854433 where: bonds (distance) C4'-P energy: -18.808 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -21.774 flat angles P-C4'-P energy: -12.625 tors. eta vs tors. theta energy: -17.188 Dist. restrs. and SS energy: 9.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 726 Temperature: 0.900000 Total energy: -427.050811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.050811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.252276 (E_RNA) where: Base-Base interactions energy: -303.584 where: short stacking energy: -129.613 Base-Backbone interact. energy: -1.633 local terms energy: -122.036231 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -19.822 flat angles C4'-P-C4' energy: -27.177 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -32.710 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 726 Temperature: 0.950000 Total energy: -378.030124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.030124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.085945 (E_RNA) where: Base-Base interactions energy: -276.825 where: short stacking energy: -112.556 Base-Backbone interact. energy: 1.085 local terms energy: -102.346208 where: bonds (distance) C4'-P energy: -21.182 bonds (distance) P-C4' energy: -19.223 flat angles C4'-P-C4' energy: -20.982 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -21.472 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 726 Temperature: 1.000000 Total energy: -366.398846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.398846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.685088 (E_RNA) where: Base-Base interactions energy: -253.605 where: short stacking energy: -105.970 Base-Backbone interact. energy: -1.001 local terms energy: -112.079163 where: bonds (distance) C4'-P energy: -22.005 bonds (distance) P-C4' energy: -18.673 flat angles C4'-P-C4' energy: -29.243 flat angles P-C4'-P energy: -15.600 tors. eta vs tors. theta energy: -26.558 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 726 Temperature: 1.050000 Total energy: -399.965497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.965497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.271036 (E_RNA) where: Base-Base interactions energy: -279.354 where: short stacking energy: -123.478 Base-Backbone interact. energy: -2.487 local terms energy: -119.306863 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -22.316 flat angles P-C4'-P energy: -13.678 tors. eta vs tors. theta energy: -34.643 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.878 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 726 Temperature: 1.100000 Total energy: -365.971497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.971497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.368651 (E_RNA) where: Base-Base interactions energy: -249.861 where: short stacking energy: -100.258 Base-Backbone interact. energy: -0.706 local terms energy: -115.802182 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -21.988 flat angles C4'-P-C4' energy: -26.775 flat angles P-C4'-P energy: -18.821 tors. eta vs tors. theta energy: -26.839 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 726 Temperature: 1.150000 Total energy: -339.177759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.177759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.390536 (E_RNA) where: Base-Base interactions energy: -229.128 where: short stacking energy: -90.279 Base-Backbone interact. energy: -0.627 local terms energy: -109.635379 where: bonds (distance) C4'-P energy: -29.251 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -24.694 flat angles P-C4'-P energy: -15.520 tors. eta vs tors. theta energy: -16.120 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 726 Temperature: 1.200000 Total energy: -307.919130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.919130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.100652 (E_RNA) where: Base-Base interactions energy: -208.039 where: short stacking energy: -85.056 Base-Backbone interact. energy: -0.485 local terms energy: -99.576299 where: bonds (distance) C4'-P energy: -18.346 bonds (distance) P-C4' energy: -28.669 flat angles C4'-P-C4' energy: -18.574 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -14.657 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 726 Temperature: 1.250000 Total energy: -329.888524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.888524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.041918 (E_RNA) where: Base-Base interactions energy: -236.198 where: short stacking energy: -100.930 Base-Backbone interact. energy: 1.281 local terms energy: -95.125185 where: bonds (distance) C4'-P energy: -21.399 bonds (distance) P-C4' energy: -16.402 flat angles C4'-P-C4' energy: -17.918 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -18.514 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 726 Temperature: 1.300000 Total energy: -297.005416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.005416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.433865 (E_RNA) where: Base-Base interactions energy: -195.076 where: short stacking energy: -78.249 Base-Backbone interact. energy: -1.238 local terms energy: -101.120670 where: bonds (distance) C4'-P energy: -21.182 bonds (distance) P-C4' energy: -24.780 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -12.871 tors. eta vs tors. theta energy: -14.351 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 726 Temperature: 1.350000 Total energy: -258.100761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.100761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.663143 (E_RNA) where: Base-Base interactions energy: -168.270 where: short stacking energy: -74.691 Base-Backbone interact. energy: -1.445 local terms energy: -100.948759 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -25.934 flat angles P-C4'-P energy: -13.703 tors. eta vs tors. theta energy: -17.777 Dist. restrs. and SS energy: 12.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 727 Temperature: 0.900000 Total energy: -435.133184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.133184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.176058 (E_RNA) where: Base-Base interactions energy: -302.408 where: short stacking energy: -124.386 Base-Backbone interact. energy: -1.849 local terms energy: -130.919220 where: bonds (distance) C4'-P energy: -26.998 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -27.910 flat angles P-C4'-P energy: -16.352 tors. eta vs tors. theta energy: -30.904 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 727 Temperature: 0.950000 Total energy: -374.207716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.207716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.257242 (E_RNA) where: Base-Base interactions energy: -254.628 where: short stacking energy: -109.320 Base-Backbone interact. energy: 0.029 local terms energy: -119.658735 where: bonds (distance) C4'-P energy: -21.086 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -27.965 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -22.780 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 727 Temperature: 1.000000 Total energy: -380.698291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.698291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.037588 (E_RNA) where: Base-Base interactions energy: -264.151 where: short stacking energy: -111.845 Base-Backbone interact. energy: 0.148 local terms energy: -117.034529 where: bonds (distance) C4'-P energy: -24.474 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -25.741 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -24.051 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 727 Temperature: 1.050000 Total energy: -386.289890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.289890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.507147 (E_RNA) where: Base-Base interactions energy: -262.561 where: short stacking energy: -113.843 Base-Backbone interact. energy: -1.751 local terms energy: -123.317327 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -19.726 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -28.889 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.122 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 727 Temperature: 1.100000 Total energy: -365.374963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.374963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.598202 (E_RNA) where: Base-Base interactions energy: -248.854 where: short stacking energy: -94.162 Base-Backbone interact. energy: -1.281 local terms energy: -115.462778 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -24.365 flat angles P-C4'-P energy: -17.202 tors. eta vs tors. theta energy: -22.738 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 727 Temperature: 1.150000 Total energy: -318.662963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.662963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.143512 (E_RNA) where: Base-Base interactions energy: -207.572 where: short stacking energy: -81.219 Base-Backbone interact. energy: -1.168 local terms energy: -110.404228 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -25.342 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -12.175 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 727 Temperature: 1.200000 Total energy: -323.836325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.836325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.159393 (E_RNA) where: Base-Base interactions energy: -231.255 where: short stacking energy: -101.904 Base-Backbone interact. energy: 0.639 local terms energy: -93.543168 where: bonds (distance) C4'-P energy: -15.024 bonds (distance) P-C4' energy: -17.432 flat angles C4'-P-C4' energy: -27.400 flat angles P-C4'-P energy: -16.448 tors. eta vs tors. theta energy: -17.239 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 727 Temperature: 1.250000 Total energy: -328.031317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.031317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.202009 (E_RNA) where: Base-Base interactions energy: -224.270 where: short stacking energy: -89.040 Base-Backbone interact. energy: -1.270 local terms energy: -102.661493 where: bonds (distance) C4'-P energy: -21.678 bonds (distance) P-C4' energy: -22.148 flat angles C4'-P-C4' energy: -26.206 flat angles P-C4'-P energy: -15.548 tors. eta vs tors. theta energy: -17.082 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 727 Temperature: 1.300000 Total energy: -331.005573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.005573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.067237 (E_RNA) where: Base-Base interactions energy: -229.289 where: short stacking energy: -104.322 Base-Backbone interact. energy: -0.522 local terms energy: -101.256509 where: bonds (distance) C4'-P energy: -15.799 bonds (distance) P-C4' energy: -20.695 flat angles C4'-P-C4' energy: -24.657 flat angles P-C4'-P energy: -11.626 tors. eta vs tors. theta energy: -28.479 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 727 Temperature: 1.350000 Total energy: -274.746872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.746872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.487695 (E_RNA) where: Base-Base interactions energy: -202.548 where: short stacking energy: -81.756 Base-Backbone interact. energy: -0.969 local terms energy: -81.970786 where: bonds (distance) C4'-P energy: -19.606 bonds (distance) P-C4' energy: -19.102 flat angles C4'-P-C4' energy: -15.932 flat angles P-C4'-P energy: -12.926 tors. eta vs tors. theta energy: -14.405 Dist. restrs. and SS energy: 10.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 728 Temperature: 0.900000 Total energy: -422.730772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.730772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.027972 (E_RNA) where: Base-Base interactions energy: -298.735 where: short stacking energy: -126.804 Base-Backbone interact. energy: -0.852 local terms energy: -123.440682 where: bonds (distance) C4'-P energy: -25.538 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -25.641 flat angles P-C4'-P energy: -14.693 tors. eta vs tors. theta energy: -32.561 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 728 Temperature: 0.950000 Total energy: -386.525510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.525510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.554687 (E_RNA) where: Base-Base interactions energy: -258.390 where: short stacking energy: -111.949 Base-Backbone interact. energy: -1.328 local terms energy: -126.836104 where: bonds (distance) C4'-P energy: -23.517 bonds (distance) P-C4' energy: -27.126 flat angles C4'-P-C4' energy: -25.186 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -30.003 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 728 Temperature: 1.000000 Total energy: -377.971732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.971732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.143505 (E_RNA) where: Base-Base interactions energy: -263.332 where: short stacking energy: -116.091 Base-Backbone interact. energy: -0.471 local terms energy: -114.340928 where: bonds (distance) C4'-P energy: -25.921 bonds (distance) P-C4' energy: -20.058 flat angles C4'-P-C4' energy: -27.767 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -23.195 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 728 Temperature: 1.050000 Total energy: -392.052775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.052775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.072541 (E_RNA) where: Base-Base interactions energy: -273.139 where: short stacking energy: -119.328 Base-Backbone interact. energy: -0.940 local terms energy: -117.993339 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -23.653 flat angles C4'-P-C4' energy: -22.458 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -31.318 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 728 Temperature: 1.100000 Total energy: -365.833212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.833212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.927540 (E_RNA) where: Base-Base interactions energy: -252.885 where: short stacking energy: -102.242 Base-Backbone interact. energy: -0.365 local terms energy: -112.678225 where: bonds (distance) C4'-P energy: -20.937 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -26.665 flat angles P-C4'-P energy: -10.588 tors. eta vs tors. theta energy: -28.862 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 728 Temperature: 1.150000 Total energy: -320.114980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.114980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.137742 (E_RNA) where: Base-Base interactions energy: -220.681 where: short stacking energy: -82.591 Base-Backbone interact. energy: -0.774 local terms energy: -98.682468 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -24.372 flat angles C4'-P-C4' energy: -22.202 flat angles P-C4'-P energy: -15.356 tors. eta vs tors. theta energy: -14.548 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 728 Temperature: 1.200000 Total energy: -328.579635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.579635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.608588 (E_RNA) where: Base-Base interactions energy: -235.064 where: short stacking energy: -94.185 Base-Backbone interact. energy: -0.565 local terms energy: -92.979058 where: bonds (distance) C4'-P energy: -11.708 bonds (distance) P-C4' energy: -19.475 flat angles C4'-P-C4' energy: -25.469 flat angles P-C4'-P energy: -14.556 tors. eta vs tors. theta energy: -21.772 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 728 Temperature: 1.250000 Total energy: -317.149989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.149989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.340926 (E_RNA) where: Base-Base interactions energy: -219.617 where: short stacking energy: -89.519 Base-Backbone interact. energy: -0.741 local terms energy: -96.982743 where: bonds (distance) C4'-P energy: -16.034 bonds (distance) P-C4' energy: -17.135 flat angles C4'-P-C4' energy: -21.784 flat angles P-C4'-P energy: -25.265 tors. eta vs tors. theta energy: -16.764 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 728 Temperature: 1.300000 Total energy: -315.812476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.812476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.048137 (E_RNA) where: Base-Base interactions energy: -216.024 where: short stacking energy: -90.861 Base-Backbone interact. energy: -0.609 local terms energy: -99.414688 where: bonds (distance) C4'-P energy: -21.100 bonds (distance) P-C4' energy: -22.364 flat angles C4'-P-C4' energy: -19.582 flat angles P-C4'-P energy: -15.717 tors. eta vs tors. theta energy: -20.652 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 728 Temperature: 1.350000 Total energy: -261.997942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.997942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.109553 (E_RNA) where: Base-Base interactions energy: -198.864 where: short stacking energy: -73.944 Base-Backbone interact. energy: -0.708 local terms energy: -70.537285 where: bonds (distance) C4'-P energy: -15.012 bonds (distance) P-C4' energy: -15.286 flat angles C4'-P-C4' energy: -18.297 flat angles P-C4'-P energy: -11.415 tors. eta vs tors. theta energy: -10.527 Dist. restrs. and SS energy: 8.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 729 Temperature: 0.900000 Total energy: -442.284803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.284803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.387298 (E_RNA) where: Base-Base interactions energy: -310.475 where: short stacking energy: -133.248 Base-Backbone interact. energy: -0.911 local terms energy: -131.001162 where: bonds (distance) C4'-P energy: -29.655 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -12.630 tors. eta vs tors. theta energy: -31.310 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 729 Temperature: 0.950000 Total energy: -372.613413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.613413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.635902 (E_RNA) where: Base-Base interactions energy: -257.866 where: short stacking energy: -114.189 Base-Backbone interact. energy: -1.116 local terms energy: -113.654319 where: bonds (distance) C4'-P energy: -22.920 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -23.427 flat angles P-C4'-P energy: -13.969 tors. eta vs tors. theta energy: -28.421 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 729 Temperature: 1.000000 Total energy: -387.039080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.039080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.105611 (E_RNA) where: Base-Base interactions energy: -265.823 where: short stacking energy: -108.669 Base-Backbone interact. energy: -2.820 local terms energy: -118.462599 where: bonds (distance) C4'-P energy: -30.747 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -23.424 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -22.819 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 729 Temperature: 1.050000 Total energy: -385.119430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.119430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.201254 (E_RNA) where: Base-Base interactions energy: -268.683 where: short stacking energy: -111.933 Base-Backbone interact. energy: -1.963 local terms energy: -114.555107 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -21.489 flat angles P-C4'-P energy: -16.910 tors. eta vs tors. theta energy: -25.651 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 729 Temperature: 1.100000 Total energy: -371.769464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.769464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.955358 (E_RNA) where: Base-Base interactions energy: -252.838 where: short stacking energy: -94.749 Base-Backbone interact. energy: -0.509 local terms energy: -118.608437 where: bonds (distance) C4'-P energy: -26.370 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -24.333 flat angles P-C4'-P energy: -11.287 tors. eta vs tors. theta energy: -29.441 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 729 Temperature: 1.150000 Total energy: -359.788573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.788573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.946196 (E_RNA) where: Base-Base interactions energy: -254.042 where: short stacking energy: -99.488 Base-Backbone interact. energy: -0.872 local terms energy: -105.032222 where: bonds (distance) C4'-P energy: -16.820 bonds (distance) P-C4' energy: -21.592 flat angles C4'-P-C4' energy: -23.087 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -22.390 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 729 Temperature: 1.200000 Total energy: -320.044602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.044602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.123777 (E_RNA) where: Base-Base interactions energy: -227.563 where: short stacking energy: -83.861 Base-Backbone interact. energy: -0.451 local terms energy: -92.109153 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -19.729 flat angles C4'-P-C4' energy: -22.762 flat angles P-C4'-P energy: -5.642 tors. eta vs tors. theta energy: -17.020 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 729 Temperature: 1.250000 Total energy: -308.351851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.351851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.835215 (E_RNA) where: Base-Base interactions energy: -219.070 where: short stacking energy: -92.684 Base-Backbone interact. energy: -0.490 local terms energy: -89.275055 where: bonds (distance) C4'-P energy: -17.721 bonds (distance) P-C4' energy: -19.258 flat angles C4'-P-C4' energy: -20.824 flat angles P-C4'-P energy: -15.028 tors. eta vs tors. theta energy: -16.446 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 729 Temperature: 1.300000 Total energy: -334.206614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.206614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.410235 (E_RNA) where: Base-Base interactions energy: -223.780 where: short stacking energy: -97.886 Base-Backbone interact. energy: -0.698 local terms energy: -109.932968 where: bonds (distance) C4'-P energy: -21.263 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -25.326 flat angles P-C4'-P energy: -18.906 tors. eta vs tors. theta energy: -21.481 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 729 Temperature: 1.350000 Total energy: -266.175549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.175549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.784122 (E_RNA) where: Base-Base interactions energy: -194.718 where: short stacking energy: -68.683 Base-Backbone interact. energy: -1.155 local terms energy: -79.911959 where: bonds (distance) C4'-P energy: -26.328 bonds (distance) P-C4' energy: -23.192 flat angles C4'-P-C4' energy: -15.719 flat angles P-C4'-P energy: -0.659 tors. eta vs tors. theta energy: -14.015 Dist. restrs. and SS energy: 9.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 730 Temperature: 0.900000 Total energy: -429.798186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.798186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.140964 (E_RNA) where: Base-Base interactions energy: -305.191 where: short stacking energy: -135.769 Base-Backbone interact. energy: -1.833 local terms energy: -123.117318 where: bonds (distance) C4'-P energy: -26.328 bonds (distance) P-C4' energy: -23.006 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -13.936 tors. eta vs tors. theta energy: -30.869 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 730 Temperature: 0.950000 Total energy: -371.542523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.542523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.569443 (E_RNA) where: Base-Base interactions energy: -253.924 where: short stacking energy: -107.823 Base-Backbone interact. energy: -0.559 local terms energy: -117.085472 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -25.890 flat angles P-C4'-P energy: -14.405 tors. eta vs tors. theta energy: -23.531 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 730 Temperature: 1.000000 Total energy: -379.137782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.137782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.384472 (E_RNA) where: Base-Base interactions energy: -269.672 where: short stacking energy: -113.703 Base-Backbone interact. energy: -1.123 local terms energy: -108.589421 where: bonds (distance) C4'-P energy: -16.971 bonds (distance) P-C4' energy: -16.431 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -16.397 tors. eta vs tors. theta energy: -29.233 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 730 Temperature: 1.050000 Total energy: -371.797727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.797727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.031172 (E_RNA) where: Base-Base interactions energy: -260.621 where: short stacking energy: -100.509 Base-Backbone interact. energy: -1.981 local terms energy: -109.428987 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -24.379 flat angles C4'-P-C4' energy: -22.071 flat angles P-C4'-P energy: -17.839 tors. eta vs tors. theta energy: -21.335 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 730 Temperature: 1.100000 Total energy: -354.933350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.933350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.989958 (E_RNA) where: Base-Base interactions energy: -243.375 where: short stacking energy: -101.188 Base-Backbone interact. energy: -0.837 local terms energy: -110.777577 where: bonds (distance) C4'-P energy: -19.649 bonds (distance) P-C4' energy: -21.015 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -17.069 tors. eta vs tors. theta energy: -23.783 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 730 Temperature: 1.150000 Total energy: -337.281823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.281823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.593081 (E_RNA) where: Base-Base interactions energy: -236.272 where: short stacking energy: -100.202 Base-Backbone interact. energy: -0.239 local terms energy: -101.082053 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -24.890 flat angles C4'-P-C4' energy: -23.039 flat angles P-C4'-P energy: -12.347 tors. eta vs tors. theta energy: -17.184 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 730 Temperature: 1.200000 Total energy: -314.124776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.124776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.229992 (E_RNA) where: Base-Base interactions energy: -225.914 where: short stacking energy: -82.737 Base-Backbone interact. energy: -0.570 local terms energy: -87.746015 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -22.163 flat angles C4'-P-C4' energy: -20.565 flat angles P-C4'-P energy: -13.602 tors. eta vs tors. theta energy: -10.332 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 730 Temperature: 1.250000 Total energy: -323.642123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.642123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.662210 (E_RNA) where: Base-Base interactions energy: -216.789 where: short stacking energy: -81.046 Base-Backbone interact. energy: -0.341 local terms energy: -106.531977 where: bonds (distance) C4'-P energy: -27.830 bonds (distance) P-C4' energy: -21.213 flat angles C4'-P-C4' energy: -24.372 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -14.266 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 730 Temperature: 1.300000 Total energy: -278.063328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.063328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.567264 (E_RNA) where: Base-Base interactions energy: -198.397 where: short stacking energy: -80.589 Base-Backbone interact. energy: -0.626 local terms energy: -89.544160 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -16.092 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -10.497 tors. eta vs tors. theta energy: -13.627 Dist. restrs. and SS energy: 10.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 730 Temperature: 1.350000 Total energy: -302.184695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.184695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.402866 (E_RNA) where: Base-Base interactions energy: -209.797 where: short stacking energy: -85.421 Base-Backbone interact. energy: -0.383 local terms energy: -92.223768 where: bonds (distance) C4'-P energy: -19.950 bonds (distance) P-C4' energy: -21.949 flat angles C4'-P-C4' energy: -26.015 flat angles P-C4'-P energy: -9.578 tors. eta vs tors. theta energy: -14.733 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 731 Temperature: 0.900000 Total energy: -423.285536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.285536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.315181 (E_RNA) where: Base-Base interactions energy: -299.129 where: short stacking energy: -122.981 Base-Backbone interact. energy: -3.052 local terms energy: -121.133484 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -22.512 flat angles P-C4'-P energy: -19.223 tors. eta vs tors. theta energy: -30.925 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 731 Temperature: 0.950000 Total energy: -388.900002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.900002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.012048 (E_RNA) where: Base-Base interactions energy: -265.030 where: short stacking energy: -110.698 Base-Backbone interact. energy: -1.690 local terms energy: -122.291793 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -28.338 flat angles P-C4'-P energy: -13.346 tors. eta vs tors. theta energy: -28.811 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 731 Temperature: 1.000000 Total energy: -390.891833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.891833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.968539 (E_RNA) where: Base-Base interactions energy: -265.131 where: short stacking energy: -112.947 Base-Backbone interact. energy: -1.177 local terms energy: -124.660077 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -21.555 flat angles C4'-P-C4' energy: -30.433 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: -28.374 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 731 Temperature: 1.050000 Total energy: -346.551909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.551909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.936811 (E_RNA) where: Base-Base interactions energy: -250.009 where: short stacking energy: -98.746 Base-Backbone interact. energy: -1.186 local terms energy: -95.741685 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -19.570 flat angles C4'-P-C4' energy: -17.562 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -19.639 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 731 Temperature: 1.100000 Total energy: -354.532971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.532971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.750747 (E_RNA) where: Base-Base interactions energy: -241.702 where: short stacking energy: -94.438 Base-Backbone interact. energy: -1.649 local terms energy: -111.399210 where: bonds (distance) C4'-P energy: -26.650 bonds (distance) P-C4' energy: -29.923 flat angles C4'-P-C4' energy: -24.498 flat angles P-C4'-P energy: -12.044 tors. eta vs tors. theta energy: -18.284 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 731 Temperature: 1.150000 Total energy: -325.909431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.909431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.067037 (E_RNA) where: Base-Base interactions energy: -223.513 where: short stacking energy: -87.144 Base-Backbone interact. energy: -0.220 local terms energy: -102.334198 where: bonds (distance) C4'-P energy: -23.839 bonds (distance) P-C4' energy: -23.939 flat angles C4'-P-C4' energy: -19.924 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -16.393 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 731 Temperature: 1.200000 Total energy: -325.715825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.715825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.876752 (E_RNA) where: Base-Base interactions energy: -227.566 where: short stacking energy: -84.190 Base-Backbone interact. energy: 1.666 local terms energy: -99.976814 where: bonds (distance) C4'-P energy: -20.826 bonds (distance) P-C4' energy: -24.696 flat angles C4'-P-C4' energy: -24.701 flat angles P-C4'-P energy: -15.289 tors. eta vs tors. theta energy: -14.464 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 731 Temperature: 1.250000 Total energy: -332.175093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.175093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.472323 (E_RNA) where: Base-Base interactions energy: -232.983 where: short stacking energy: -84.039 Base-Backbone interact. energy: -0.375 local terms energy: -99.114505 where: bonds (distance) C4'-P energy: -20.918 bonds (distance) P-C4' energy: -22.961 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -13.467 tors. eta vs tors. theta energy: -13.045 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 731 Temperature: 1.300000 Total energy: -283.274486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.274486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.149217 (E_RNA) where: Base-Base interactions energy: -199.427 where: short stacking energy: -75.715 Base-Backbone interact. energy: -1.267 local terms energy: -93.455338 where: bonds (distance) C4'-P energy: -19.283 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -23.111 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -9.517 Dist. restrs. and SS energy: 10.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 731 Temperature: 1.350000 Total energy: -305.232107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.232107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.994645 (E_RNA) where: Base-Base interactions energy: -209.510 where: short stacking energy: -88.077 Base-Backbone interact. energy: -1.889 local terms energy: -94.595913 where: bonds (distance) C4'-P energy: -19.115 bonds (distance) P-C4' energy: -21.263 flat angles C4'-P-C4' energy: -21.113 flat angles P-C4'-P energy: -14.043 tors. eta vs tors. theta energy: -19.061 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 732 Temperature: 0.900000 Total energy: -414.341953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.341953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.443912 (E_RNA) where: Base-Base interactions energy: -294.748 where: short stacking energy: -120.756 Base-Backbone interact. energy: -2.088 local terms energy: -117.607447 where: bonds (distance) C4'-P energy: -21.351 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -17.803 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -30.202 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 732 Temperature: 0.950000 Total energy: -396.981358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.981358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.093359 (E_RNA) where: Base-Base interactions energy: -272.180 where: short stacking energy: -112.189 Base-Backbone interact. energy: -0.855 local terms energy: -124.058723 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -29.676 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -16.990 tors. eta vs tors. theta energy: -23.727 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 732 Temperature: 1.000000 Total energy: -384.831001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.831001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.833881 (E_RNA) where: Base-Base interactions energy: -264.835 where: short stacking energy: -111.484 Base-Backbone interact. energy: -1.308 local terms energy: -118.690422 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -26.504 flat angles P-C4'-P energy: -16.384 tors. eta vs tors. theta energy: -25.506 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 732 Temperature: 1.050000 Total energy: -361.468880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.468880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.728781 (E_RNA) where: Base-Base interactions energy: -246.230 where: short stacking energy: -101.054 Base-Backbone interact. energy: -0.403 local terms energy: -115.095549 where: bonds (distance) C4'-P energy: -30.599 bonds (distance) P-C4' energy: -19.018 flat angles C4'-P-C4' energy: -22.350 flat angles P-C4'-P energy: -15.980 tors. eta vs tors. theta energy: -27.149 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 732 Temperature: 1.100000 Total energy: -325.493481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.493481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.645544 (E_RNA) where: Base-Base interactions energy: -217.984 where: short stacking energy: -83.033 Base-Backbone interact. energy: -0.376 local terms energy: -107.285418 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -21.752 flat angles C4'-P-C4' energy: -24.902 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -15.147 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 732 Temperature: 1.150000 Total energy: -344.083259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.083259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.283377 (E_RNA) where: Base-Base interactions energy: -245.663 where: short stacking energy: -92.794 Base-Backbone interact. energy: -0.937 local terms energy: -97.683168 where: bonds (distance) C4'-P energy: -16.280 bonds (distance) P-C4' energy: -21.207 flat angles C4'-P-C4' energy: -26.489 flat angles P-C4'-P energy: -15.696 tors. eta vs tors. theta energy: -18.011 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 732 Temperature: 1.200000 Total energy: -324.869668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.869668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.080355 (E_RNA) where: Base-Base interactions energy: -221.475 where: short stacking energy: -87.470 Base-Backbone interact. energy: -1.146 local terms energy: -102.459753 where: bonds (distance) C4'-P energy: -26.096 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -20.062 flat angles P-C4'-P energy: -15.157 tors. eta vs tors. theta energy: -14.818 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 732 Temperature: 1.250000 Total energy: -312.326696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.326696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.836530 (E_RNA) where: Base-Base interactions energy: -221.144 where: short stacking energy: -88.085 Base-Backbone interact. energy: 1.287 local terms energy: -92.979725 where: bonds (distance) C4'-P energy: -18.332 bonds (distance) P-C4' energy: -27.629 flat angles C4'-P-C4' energy: -19.150 flat angles P-C4'-P energy: -15.435 tors. eta vs tors. theta energy: -12.434 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 732 Temperature: 1.300000 Total energy: -310.869438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.869438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.078567 (E_RNA) where: Base-Base interactions energy: -226.082 where: short stacking energy: -94.760 Base-Backbone interact. energy: -0.129 local terms energy: -84.867640 where: bonds (distance) C4'-P energy: -18.644 bonds (distance) P-C4' energy: -16.636 flat angles C4'-P-C4' energy: -21.474 flat angles P-C4'-P energy: -8.547 tors. eta vs tors. theta energy: -19.567 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 732 Temperature: 1.350000 Total energy: -282.442191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.442191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.839143 (E_RNA) where: Base-Base interactions energy: -206.557 where: short stacking energy: -79.988 Base-Backbone interact. energy: -0.904 local terms energy: -81.377658 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -23.879 flat angles C4'-P-C4' energy: -15.464 flat angles P-C4'-P energy: -9.718 tors. eta vs tors. theta energy: -12.476 Dist. restrs. and SS energy: 6.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 733 Temperature: 0.900000 Total energy: -421.017902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.017902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.123975 (E_RNA) where: Base-Base interactions energy: -296.763 where: short stacking energy: -123.850 Base-Backbone interact. energy: -1.773 local terms energy: -122.587980 where: bonds (distance) C4'-P energy: -23.707 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -24.707 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 733 Temperature: 0.950000 Total energy: -401.488068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.488068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.587228 (E_RNA) where: Base-Base interactions energy: -277.816 where: short stacking energy: -114.476 Base-Backbone interact. energy: -2.147 local terms energy: -121.624766 where: bonds (distance) C4'-P energy: -26.365 bonds (distance) P-C4' energy: -28.374 flat angles C4'-P-C4' energy: -24.424 flat angles P-C4'-P energy: -15.016 tors. eta vs tors. theta energy: -27.445 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 733 Temperature: 1.000000 Total energy: -369.411891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.411891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.428014 (E_RNA) where: Base-Base interactions energy: -256.337 where: short stacking energy: -100.043 Base-Backbone interact. energy: -3.536 local terms energy: -109.555621 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -22.484 flat angles P-C4'-P energy: -18.600 tors. eta vs tors. theta energy: -22.798 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 733 Temperature: 1.050000 Total energy: -364.290441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.290441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.348763 (E_RNA) where: Base-Base interactions energy: -259.384 where: short stacking energy: -100.023 Base-Backbone interact. energy: -0.713 local terms energy: -104.251776 where: bonds (distance) C4'-P energy: -19.557 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -22.548 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -19.714 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 733 Temperature: 1.100000 Total energy: -326.656571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.656571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.879710 (E_RNA) where: Base-Base interactions energy: -229.751 where: short stacking energy: -91.503 Base-Backbone interact. energy: -0.541 local terms energy: -96.587226 where: bonds (distance) C4'-P energy: -18.564 bonds (distance) P-C4' energy: -24.806 flat angles C4'-P-C4' energy: -20.224 flat angles P-C4'-P energy: -15.774 tors. eta vs tors. theta energy: -17.220 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 733 Temperature: 1.150000 Total energy: -322.261704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.261704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.481425 (E_RNA) where: Base-Base interactions energy: -217.736 where: short stacking energy: -80.529 Base-Backbone interact. energy: -0.689 local terms energy: -104.056860 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -21.427 flat angles P-C4'-P energy: -16.384 tors. eta vs tors. theta energy: -17.574 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 733 Temperature: 1.200000 Total energy: -342.275875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.275875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.019488 (E_RNA) where: Base-Base interactions energy: -244.016 where: short stacking energy: -103.102 Base-Backbone interact. energy: -0.672 local terms energy: -98.331522 where: bonds (distance) C4'-P energy: -16.903 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -22.485 flat angles P-C4'-P energy: -12.823 tors. eta vs tors. theta energy: -21.885 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 733 Temperature: 1.250000 Total energy: -324.730284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.730284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.991872 (E_RNA) where: Base-Base interactions energy: -217.949 where: short stacking energy: -90.733 Base-Backbone interact. energy: -0.930 local terms energy: -106.112674 where: bonds (distance) C4'-P energy: -26.626 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -20.290 flat angles P-C4'-P energy: -15.544 tors. eta vs tors. theta energy: -18.666 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 733 Temperature: 1.300000 Total energy: -301.945889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.945889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.109721 (E_RNA) where: Base-Base interactions energy: -213.313 where: short stacking energy: -80.600 Base-Backbone interact. energy: -0.619 local terms energy: -88.177580 where: bonds (distance) C4'-P energy: -16.296 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -20.233 flat angles P-C4'-P energy: -13.647 tors. eta vs tors. theta energy: -8.449 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 733 Temperature: 1.350000 Total energy: -280.501483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.501483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.815735 (E_RNA) where: Base-Base interactions energy: -193.994 where: short stacking energy: -73.359 Base-Backbone interact. energy: -1.322 local terms energy: -91.499093 where: bonds (distance) C4'-P energy: -19.848 bonds (distance) P-C4' energy: -23.495 flat angles C4'-P-C4' energy: -15.978 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -12.127 Dist. restrs. and SS energy: 6.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 734 Temperature: 0.900000 Total energy: -414.249871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.249871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.324235 (E_RNA) where: Base-Base interactions energy: -286.387 where: short stacking energy: -112.044 Base-Backbone interact. energy: -1.260 local terms energy: -126.677138 where: bonds (distance) C4'-P energy: -20.333 bonds (distance) P-C4' energy: -29.336 flat angles C4'-P-C4' energy: -28.599 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: -27.987 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 734 Temperature: 0.950000 Total energy: -397.038337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.038337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.148342 (E_RNA) where: Base-Base interactions energy: -269.779 where: short stacking energy: -113.907 Base-Backbone interact. energy: -2.395 local terms energy: -124.973833 where: bonds (distance) C4'-P energy: -25.922 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -23.322 flat angles P-C4'-P energy: -16.561 tors. eta vs tors. theta energy: -30.325 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 734 Temperature: 1.000000 Total energy: -367.155279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.155279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.199126 (E_RNA) where: Base-Base interactions energy: -254.731 where: short stacking energy: -101.158 Base-Backbone interact. energy: -0.861 local terms energy: -111.607522 where: bonds (distance) C4'-P energy: -20.861 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -26.212 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -21.540 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 734 Temperature: 1.050000 Total energy: -373.734938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.734938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.752227 (E_RNA) where: Base-Base interactions energy: -257.555 where: short stacking energy: -108.054 Base-Backbone interact. energy: -1.937 local terms energy: -114.260175 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -26.819 flat angles C4'-P-C4' energy: -25.447 flat angles P-C4'-P energy: -16.663 tors. eta vs tors. theta energy: -22.076 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 734 Temperature: 1.100000 Total energy: -323.120394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.120394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.197591 (E_RNA) where: Base-Base interactions energy: -224.907 where: short stacking energy: -86.308 Base-Backbone interact. energy: 0.222 local terms energy: -98.513050 where: bonds (distance) C4'-P energy: -17.445 bonds (distance) P-C4' energy: -29.284 flat angles C4'-P-C4' energy: -25.373 flat angles P-C4'-P energy: -12.108 tors. eta vs tors. theta energy: -14.303 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 734 Temperature: 1.150000 Total energy: -323.380092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.380092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.489936 (E_RNA) where: Base-Base interactions energy: -231.490 where: short stacking energy: -94.003 Base-Backbone interact. energy: -0.314 local terms energy: -91.686286 where: bonds (distance) C4'-P energy: -17.098 bonds (distance) P-C4' energy: -18.256 flat angles C4'-P-C4' energy: -20.461 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -14.255 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 734 Temperature: 1.200000 Total energy: -337.057393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.057393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.207730 (E_RNA) where: Base-Base interactions energy: -231.054 where: short stacking energy: -93.320 Base-Backbone interact. energy: -0.302 local terms energy: -105.851695 where: bonds (distance) C4'-P energy: -18.371 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -25.847 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -17.769 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 734 Temperature: 1.250000 Total energy: -318.702356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.702356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.719815 (E_RNA) where: Base-Base interactions energy: -228.277 where: short stacking energy: -88.278 Base-Backbone interact. energy: 1.756 local terms energy: -92.198758 where: bonds (distance) C4'-P energy: -22.411 bonds (distance) P-C4' energy: -19.675 flat angles C4'-P-C4' energy: -22.140 flat angles P-C4'-P energy: -10.847 tors. eta vs tors. theta energy: -17.125 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 734 Temperature: 1.300000 Total energy: -308.599329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.599329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.780447 (E_RNA) where: Base-Base interactions energy: -208.130 where: short stacking energy: -86.150 Base-Backbone interact. energy: -0.179 local terms energy: -100.472276 where: bonds (distance) C4'-P energy: -23.330 bonds (distance) P-C4' energy: -20.321 flat angles C4'-P-C4' energy: -24.922 flat angles P-C4'-P energy: -11.228 tors. eta vs tors. theta energy: -20.672 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 734 Temperature: 1.350000 Total energy: -290.910913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.910913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.436685 (E_RNA) where: Base-Base interactions energy: -217.415 where: short stacking energy: -87.745 Base-Backbone interact. energy: 0.610 local terms energy: -81.631221 where: bonds (distance) C4'-P energy: -17.398 bonds (distance) P-C4' energy: -7.463 flat angles C4'-P-C4' energy: -22.252 flat angles P-C4'-P energy: -15.691 tors. eta vs tors. theta energy: -18.828 Dist. restrs. and SS energy: 7.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 735 Temperature: 0.900000 Total energy: -418.025737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.025737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.184525 (E_RNA) where: Base-Base interactions energy: -299.464 where: short stacking energy: -125.077 Base-Backbone interact. energy: -0.840 local terms energy: -117.880513 where: bonds (distance) C4'-P energy: -20.333 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -24.897 flat angles P-C4'-P energy: -15.343 tors. eta vs tors. theta energy: -29.634 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 735 Temperature: 0.950000 Total energy: -392.877239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.877239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.048716 (E_RNA) where: Base-Base interactions energy: -265.097 where: short stacking energy: -114.158 Base-Backbone interact. energy: 0.191 local terms energy: -128.142385 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -13.885 tors. eta vs tors. theta energy: -31.886 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 735 Temperature: 1.000000 Total energy: -373.578747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.578747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.058025 (E_RNA) where: Base-Base interactions energy: -248.748 where: short stacking energy: -105.307 Base-Backbone interact. energy: -1.165 local terms energy: -124.144876 where: bonds (distance) C4'-P energy: -29.350 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -22.272 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -22.018 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 735 Temperature: 1.050000 Total energy: -360.417545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.417545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.591314 (E_RNA) where: Base-Base interactions energy: -248.668 where: short stacking energy: -96.825 Base-Backbone interact. energy: -0.250 local terms energy: -111.673803 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -24.484 flat angles P-C4'-P energy: -16.537 tors. eta vs tors. theta energy: -23.094 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 735 Temperature: 1.100000 Total energy: -332.060634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.060634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.184069 (E_RNA) where: Base-Base interactions energy: -232.298 where: short stacking energy: -96.759 Base-Backbone interact. energy: -0.754 local terms energy: -99.131603 where: bonds (distance) C4'-P energy: -24.303 bonds (distance) P-C4' energy: -22.347 flat angles C4'-P-C4' energy: -24.420 flat angles P-C4'-P energy: -10.877 tors. eta vs tors. theta energy: -17.184 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 735 Temperature: 1.150000 Total energy: -334.349401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.349401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.452821 (E_RNA) where: Base-Base interactions energy: -223.405 where: short stacking energy: -85.218 Base-Backbone interact. energy: -0.241 local terms energy: -110.806432 where: bonds (distance) C4'-P energy: -24.560 bonds (distance) P-C4' energy: -24.127 flat angles C4'-P-C4' energy: -22.871 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: -19.587 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 735 Temperature: 1.200000 Total energy: -320.644681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.644681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.817005 (E_RNA) where: Base-Base interactions energy: -224.119 where: short stacking energy: -84.640 Base-Backbone interact. energy: -0.085 local terms energy: -96.613055 where: bonds (distance) C4'-P energy: -17.427 bonds (distance) P-C4' energy: -20.921 flat angles C4'-P-C4' energy: -21.654 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -15.729 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 735 Temperature: 1.250000 Total energy: -317.395887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.395887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.648721 (E_RNA) where: Base-Base interactions energy: -218.966 where: short stacking energy: -93.104 Base-Backbone interact. energy: 0.538 local terms energy: -99.221092 where: bonds (distance) C4'-P energy: -20.474 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -25.138 flat angles P-C4'-P energy: -11.018 tors. eta vs tors. theta energy: -17.220 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 735 Temperature: 1.300000 Total energy: -322.899147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.899147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.110761 (E_RNA) where: Base-Base interactions energy: -234.232 where: short stacking energy: -87.024 Base-Backbone interact. energy: 3.660 local terms energy: -92.590588 where: bonds (distance) C4'-P energy: -21.818 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -20.854 flat angles P-C4'-P energy: -7.708 tors. eta vs tors. theta energy: -16.825 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 735 Temperature: 1.350000 Total energy: -273.544125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.544125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.189993 (E_RNA) where: Base-Base interactions energy: -193.154 where: short stacking energy: -77.768 Base-Backbone interact. energy: -0.194 local terms energy: -87.842441 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -18.237 flat angles C4'-P-C4' energy: -21.487 flat angles P-C4'-P energy: -7.796 tors. eta vs tors. theta energy: -16.420 Dist. restrs. and SS energy: 7.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 736 Temperature: 0.900000 Total energy: -427.424358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.424358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.479702 (E_RNA) where: Base-Base interactions energy: -296.493 where: short stacking energy: -123.066 Base-Backbone interact. energy: -2.769 local terms energy: -128.217713 where: bonds (distance) C4'-P energy: -27.921 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -24.153 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -29.845 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 736 Temperature: 0.950000 Total energy: -395.154292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.154292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.261046 (E_RNA) where: Base-Base interactions energy: -274.409 where: short stacking energy: -114.658 Base-Backbone interact. energy: 0.679 local terms energy: -121.530702 where: bonds (distance) C4'-P energy: -26.919 bonds (distance) P-C4' energy: -31.277 flat angles C4'-P-C4' energy: -20.565 flat angles P-C4'-P energy: -16.327 tors. eta vs tors. theta energy: -26.443 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 736 Temperature: 1.000000 Total energy: -380.954501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.954501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.017815 (E_RNA) where: Base-Base interactions energy: -263.413 where: short stacking energy: -118.085 Base-Backbone interact. energy: -1.854 local terms energy: -115.750636 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -22.746 flat angles P-C4'-P energy: -14.797 tors. eta vs tors. theta energy: -28.024 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 736 Temperature: 1.050000 Total energy: -370.340191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.340191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.350694 (E_RNA) where: Base-Base interactions energy: -257.279 where: short stacking energy: -101.785 Base-Backbone interact. energy: -0.659 local terms energy: -112.411876 where: bonds (distance) C4'-P energy: -29.346 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -23.610 flat angles P-C4'-P energy: -11.509 tors. eta vs tors. theta energy: -23.047 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 736 Temperature: 1.100000 Total energy: -340.011950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.011950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.212187 (E_RNA) where: Base-Base interactions energy: -243.019 where: short stacking energy: -96.613 Base-Backbone interact. energy: -0.434 local terms energy: -96.759740 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -22.516 flat angles C4'-P-C4' energy: -17.901 flat angles P-C4'-P energy: -11.923 tors. eta vs tors. theta energy: -17.861 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 736 Temperature: 1.150000 Total energy: -328.618490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.618490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.639576 (E_RNA) where: Base-Base interactions energy: -235.963 where: short stacking energy: -99.359 Base-Backbone interact. energy: -0.724 local terms energy: -91.952729 where: bonds (distance) C4'-P energy: -17.688 bonds (distance) P-C4' energy: -20.896 flat angles C4'-P-C4' energy: -22.373 flat angles P-C4'-P energy: -9.817 tors. eta vs tors. theta energy: -21.179 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 736 Temperature: 1.200000 Total energy: -329.984646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.984646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.078155 (E_RNA) where: Base-Base interactions energy: -225.488 where: short stacking energy: -92.762 Base-Backbone interact. energy: -0.840 local terms energy: -103.750475 where: bonds (distance) C4'-P energy: -21.015 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -24.992 flat angles P-C4'-P energy: -13.513 tors. eta vs tors. theta energy: -18.613 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 736 Temperature: 1.250000 Total energy: -309.767632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.767632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.861881 (E_RNA) where: Base-Base interactions energy: -214.864 where: short stacking energy: -77.973 Base-Backbone interact. energy: -0.775 local terms energy: -94.223500 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -22.755 flat angles P-C4'-P energy: -6.553 tors. eta vs tors. theta energy: -12.902 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 736 Temperature: 1.300000 Total energy: -330.203419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.203419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.816734 (E_RNA) where: Base-Base interactions energy: -244.949 where: short stacking energy: -91.420 Base-Backbone interact. energy: 3.118 local terms energy: -88.985372 where: bonds (distance) C4'-P energy: -23.298 bonds (distance) P-C4' energy: -17.225 flat angles C4'-P-C4' energy: -19.067 flat angles P-C4'-P energy: -14.104 tors. eta vs tors. theta energy: -15.292 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 736 Temperature: 1.350000 Total energy: -280.318286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.318286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.186278 (E_RNA) where: Base-Base interactions energy: -203.236 where: short stacking energy: -82.645 Base-Backbone interact. energy: -0.222 local terms energy: -87.728033 where: bonds (distance) C4'-P energy: -18.678 bonds (distance) P-C4' energy: -17.295 flat angles C4'-P-C4' energy: -20.828 flat angles P-C4'-P energy: -17.667 tors. eta vs tors. theta energy: -13.260 Dist. restrs. and SS energy: 10.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 737 Temperature: 0.900000 Total energy: -422.590370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.590370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.654541 (E_RNA) where: Base-Base interactions energy: -294.791 where: short stacking energy: -130.223 Base-Backbone interact. energy: -1.981 local terms energy: -125.883124 where: bonds (distance) C4'-P energy: -25.296 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -23.112 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -28.835 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 737 Temperature: 0.950000 Total energy: -404.437514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.437514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.453773 (E_RNA) where: Base-Base interactions energy: -283.359 where: short stacking energy: -117.493 Base-Backbone interact. energy: -0.928 local terms energy: -120.166695 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: -26.043 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 737 Temperature: 1.000000 Total energy: -396.677253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.677253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.802988 (E_RNA) where: Base-Base interactions energy: -274.146 where: short stacking energy: -115.617 Base-Backbone interact. energy: 1.624 local terms energy: -124.281954 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -25.579 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: -27.449 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 737 Temperature: 1.050000 Total energy: -339.810401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.810401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.954875 (E_RNA) where: Base-Base interactions energy: -234.808 where: short stacking energy: -94.243 Base-Backbone interact. energy: -0.880 local terms energy: -104.266470 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -20.810 flat angles C4'-P-C4' energy: -22.487 flat angles P-C4'-P energy: -19.016 tors. eta vs tors. theta energy: -17.883 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 737 Temperature: 1.100000 Total energy: -359.137667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.137667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.229919 (E_RNA) where: Base-Base interactions energy: -246.362 where: short stacking energy: -93.721 Base-Backbone interact. energy: -1.817 local terms energy: -111.050713 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -24.291 flat angles P-C4'-P energy: -12.083 tors. eta vs tors. theta energy: -25.019 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 737 Temperature: 1.150000 Total energy: -348.088700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.088700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.195548 (E_RNA) where: Base-Base interactions energy: -246.753 where: short stacking energy: -105.800 Base-Backbone interact. energy: 0.893 local terms energy: -102.335587 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -22.966 flat angles C4'-P-C4' energy: -21.537 flat angles P-C4'-P energy: -14.623 tors. eta vs tors. theta energy: -19.997 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 737 Temperature: 1.200000 Total energy: -308.235072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.235072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.345945 (E_RNA) where: Base-Base interactions energy: -229.694 where: short stacking energy: -87.529 Base-Backbone interact. energy: 4.720 local terms energy: -83.372522 where: bonds (distance) C4'-P energy: -20.187 bonds (distance) P-C4' energy: -15.264 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -4.902 tors. eta vs tors. theta energy: -15.661 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 737 Temperature: 1.250000 Total energy: -310.459912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.459912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.597848 (E_RNA) where: Base-Base interactions energy: -218.486 where: short stacking energy: -80.318 Base-Backbone interact. energy: -1.784 local terms energy: -90.327777 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -19.302 flat angles P-C4'-P energy: -13.018 tors. eta vs tors. theta energy: -14.858 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 737 Temperature: 1.300000 Total energy: -299.379931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.379931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.574354 (E_RNA) where: Base-Base interactions energy: -205.514 where: short stacking energy: -75.866 Base-Backbone interact. energy: -0.934 local terms energy: -93.126333 where: bonds (distance) C4'-P energy: -23.967 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -19.195 flat angles P-C4'-P energy: -13.576 tors. eta vs tors. theta energy: -11.119 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 737 Temperature: 1.350000 Total energy: -258.193326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.193326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.089402 (E_RNA) where: Base-Base interactions energy: -177.348 where: short stacking energy: -71.994 Base-Backbone interact. energy: -1.199 local terms energy: -92.891013 where: bonds (distance) C4'-P energy: -19.655 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -19.130 flat angles P-C4'-P energy: -12.408 tors. eta vs tors. theta energy: -16.365 Dist. restrs. and SS energy: 11.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.348 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 738 Temperature: 0.900000 Total energy: -414.411341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.411341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.466706 (E_RNA) where: Base-Base interactions energy: -287.844 where: short stacking energy: -122.897 Base-Backbone interact. energy: -2.162 local terms energy: -124.460392 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -25.427 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -17.030 tors. eta vs tors. theta energy: -27.205 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 738 Temperature: 0.950000 Total energy: -406.454563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.454563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.454575 (E_RNA) where: Base-Base interactions energy: -279.419 where: short stacking energy: -121.493 Base-Backbone interact. energy: -1.503 local terms energy: -125.533450 where: bonds (distance) C4'-P energy: -19.889 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -16.990 tors. eta vs tors. theta energy: -30.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 738 Temperature: 1.000000 Total energy: -394.888492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.888492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.981597 (E_RNA) where: Base-Base interactions energy: -269.911 where: short stacking energy: -119.381 Base-Backbone interact. energy: 0.313 local terms energy: -125.383066 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -27.022 flat angles P-C4'-P energy: -17.868 tors. eta vs tors. theta energy: -27.737 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 738 Temperature: 1.050000 Total energy: -358.763475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.763475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.941905 (E_RNA) where: Base-Base interactions energy: -251.207 where: short stacking energy: -100.844 Base-Backbone interact. energy: -0.396 local terms energy: -107.338594 where: bonds (distance) C4'-P energy: -21.016 bonds (distance) P-C4' energy: -22.723 flat angles C4'-P-C4' energy: -22.623 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -18.460 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 738 Temperature: 1.100000 Total energy: -362.052720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.052720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.378482 (E_RNA) where: Base-Base interactions energy: -239.689 where: short stacking energy: -94.451 Base-Backbone interact. energy: -0.737 local terms energy: -121.952660 where: bonds (distance) C4'-P energy: -21.591 bonds (distance) P-C4' energy: -29.956 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -15.000 tors. eta vs tors. theta energy: -23.111 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 738 Temperature: 1.150000 Total energy: -339.980486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.980486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.509699 (E_RNA) where: Base-Base interactions energy: -231.432 where: short stacking energy: -104.330 Base-Backbone interact. energy: -0.296 local terms energy: -108.781168 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -28.939 flat angles C4'-P-C4' energy: -23.043 flat angles P-C4'-P energy: -12.499 tors. eta vs tors. theta energy: -24.212 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 738 Temperature: 1.200000 Total energy: -333.300831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.300831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.491644 (E_RNA) where: Base-Base interactions energy: -227.930 where: short stacking energy: -88.268 Base-Backbone interact. energy: -1.393 local terms energy: -104.168794 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -22.040 flat angles P-C4'-P energy: -16.427 tors. eta vs tors. theta energy: -17.926 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 738 Temperature: 1.250000 Total energy: -316.555750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.555750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.686091 (E_RNA) where: Base-Base interactions energy: -222.335 where: short stacking energy: -88.041 Base-Backbone interact. energy: 2.802 local terms energy: -97.152843 where: bonds (distance) C4'-P energy: -17.687 bonds (distance) P-C4' energy: -21.534 flat angles C4'-P-C4' energy: -22.884 flat angles P-C4'-P energy: -16.746 tors. eta vs tors. theta energy: -18.301 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 738 Temperature: 1.300000 Total energy: -264.435799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.435799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.331115 (E_RNA) where: Base-Base interactions energy: -185.239 where: short stacking energy: -66.568 Base-Backbone interact. energy: 4.639 local terms energy: -96.731137 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -20.494 flat angles C4'-P-C4' energy: -26.412 flat angles P-C4'-P energy: -15.367 tors. eta vs tors. theta energy: -10.127 Dist. restrs. and SS energy: 12.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 738 Temperature: 1.350000 Total energy: -316.211173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.211173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.242257 (E_RNA) where: Base-Base interactions energy: -228.173 where: short stacking energy: -84.127 Base-Backbone interact. energy: -1.106 local terms energy: -86.963932 where: bonds (distance) C4'-P energy: -15.567 bonds (distance) P-C4' energy: -17.294 flat angles C4'-P-C4' energy: -21.272 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -13.935 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 739 Temperature: 0.900000 Total energy: -423.506581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.506581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.642587 (E_RNA) where: Base-Base interactions energy: -296.840 where: short stacking energy: -125.435 Base-Backbone interact. energy: -0.101 local terms energy: -126.701624 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -29.348 flat angles C4'-P-C4' energy: -24.480 flat angles P-C4'-P energy: -13.912 tors. eta vs tors. theta energy: -33.227 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 739 Temperature: 0.950000 Total energy: -416.405849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.405849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.797890 (E_RNA) where: Base-Base interactions energy: -282.166 where: short stacking energy: -124.781 Base-Backbone interact. energy: -0.882 local terms energy: -133.750447 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -27.717 flat angles P-C4'-P energy: -18.018 tors. eta vs tors. theta energy: -33.591 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 739 Temperature: 1.000000 Total energy: -388.007898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.007898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.403877 (E_RNA) where: Base-Base interactions energy: -261.936 where: short stacking energy: -111.946 Base-Backbone interact. energy: -0.515 local terms energy: -125.952848 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -27.090 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -28.912 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 739 Temperature: 1.050000 Total energy: -372.033328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.033328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.316894 (E_RNA) where: Base-Base interactions energy: -257.755 where: short stacking energy: -110.917 Base-Backbone interact. energy: -0.929 local terms energy: -113.632855 where: bonds (distance) C4'-P energy: -25.052 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -22.025 flat angles P-C4'-P energy: -15.431 tors. eta vs tors. theta energy: -23.134 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 739 Temperature: 1.100000 Total energy: -351.624317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.624317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.726259 (E_RNA) where: Base-Base interactions energy: -242.320 where: short stacking energy: -102.990 Base-Backbone interact. energy: -0.253 local terms energy: -109.153755 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -21.769 flat angles C4'-P-C4' energy: -26.715 flat angles P-C4'-P energy: -16.967 tors. eta vs tors. theta energy: -18.624 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 739 Temperature: 1.150000 Total energy: -364.915255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.915255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.106508 (E_RNA) where: Base-Base interactions energy: -254.637 where: short stacking energy: -97.254 Base-Backbone interact. energy: -1.498 local terms energy: -108.971098 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -22.800 flat angles C4'-P-C4' energy: -21.381 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -17.888 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 739 Temperature: 1.200000 Total energy: -316.993059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.993059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.101178 (E_RNA) where: Base-Base interactions energy: -213.426 where: short stacking energy: -93.468 Base-Backbone interact. energy: 1.022 local terms energy: -104.696988 where: bonds (distance) C4'-P energy: -14.186 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -21.010 flat angles P-C4'-P energy: -16.538 tors. eta vs tors. theta energy: -24.178 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 739 Temperature: 1.250000 Total energy: -301.185208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.185208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.229535 (E_RNA) where: Base-Base interactions energy: -206.966 where: short stacking energy: -77.064 Base-Backbone interact. energy: -0.082 local terms energy: -94.181047 where: bonds (distance) C4'-P energy: -16.696 bonds (distance) P-C4' energy: -20.460 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: -10.919 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 739 Temperature: 1.300000 Total energy: -281.954135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.954135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.733643 (E_RNA) where: Base-Base interactions energy: -194.825 where: short stacking energy: -75.940 Base-Backbone interact. energy: -1.363 local terms energy: -92.105666 where: bonds (distance) C4'-P energy: -21.185 bonds (distance) P-C4' energy: -19.122 flat angles C4'-P-C4' energy: -23.575 flat angles P-C4'-P energy: -16.927 tors. eta vs tors. theta energy: -11.297 Dist. restrs. and SS energy: 5.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 739 Temperature: 1.350000 Total energy: -307.648317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.648317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.667586 (E_RNA) where: Base-Base interactions energy: -205.891 where: short stacking energy: -74.685 Base-Backbone interact. energy: -0.884 local terms energy: -100.892615 where: bonds (distance) C4'-P energy: -19.885 bonds (distance) P-C4' energy: -24.617 flat angles C4'-P-C4' energy: -20.985 flat angles P-C4'-P energy: -16.234 tors. eta vs tors. theta energy: -19.172 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 740 Temperature: 0.900000 Total energy: -407.338928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.338928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.448696 (E_RNA) where: Base-Base interactions energy: -289.219 where: short stacking energy: -125.282 Base-Backbone interact. energy: -0.798 local terms energy: -117.431437 where: bonds (distance) C4'-P energy: -18.420 bonds (distance) P-C4' energy: -22.831 flat angles C4'-P-C4' energy: -27.187 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -31.745 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 740 Temperature: 0.950000 Total energy: -407.914861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.914861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.132430 (E_RNA) where: Base-Base interactions energy: -294.638 where: short stacking energy: -125.662 Base-Backbone interact. energy: -1.370 local terms energy: -112.123726 where: bonds (distance) C4'-P energy: -11.956 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -27.932 flat angles P-C4'-P energy: -14.778 tors. eta vs tors. theta energy: -31.120 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 740 Temperature: 1.000000 Total energy: -368.833477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.833477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.148237 (E_RNA) where: Base-Base interactions energy: -257.758 where: short stacking energy: -97.474 Base-Backbone interact. energy: -1.657 local terms energy: -109.733943 where: bonds (distance) C4'-P energy: -26.799 bonds (distance) P-C4' energy: -24.060 flat angles C4'-P-C4' energy: -17.050 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -20.914 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 740 Temperature: 1.050000 Total energy: -379.103531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.103531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.112736 (E_RNA) where: Base-Base interactions energy: -263.208 where: short stacking energy: -107.198 Base-Backbone interact. energy: 1.576 local terms energy: -117.480910 where: bonds (distance) C4'-P energy: -20.979 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -14.703 tors. eta vs tors. theta energy: -25.509 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 740 Temperature: 1.100000 Total energy: -346.440742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.440742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.694159 (E_RNA) where: Base-Base interactions energy: -241.571 where: short stacking energy: -91.081 Base-Backbone interact. energy: -2.102 local terms energy: -103.020858 where: bonds (distance) C4'-P energy: -22.167 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -20.354 flat angles P-C4'-P energy: -15.932 tors. eta vs tors. theta energy: -21.147 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 740 Temperature: 1.150000 Total energy: -331.521532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.521532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.678184 (E_RNA) where: Base-Base interactions energy: -228.796 where: short stacking energy: -89.859 Base-Backbone interact. energy: -0.157 local terms energy: -102.725144 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -22.677 flat angles P-C4'-P energy: -14.659 tors. eta vs tors. theta energy: -17.922 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 740 Temperature: 1.200000 Total energy: -316.893375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.893375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.273958 (E_RNA) where: Base-Base interactions energy: -227.518 where: short stacking energy: -100.310 Base-Backbone interact. energy: -0.453 local terms energy: -89.302400 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -20.349 flat angles C4'-P-C4' energy: -21.287 flat angles P-C4'-P energy: -4.491 tors. eta vs tors. theta energy: -21.779 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 740 Temperature: 1.250000 Total energy: -309.525925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.525925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.802418 (E_RNA) where: Base-Base interactions energy: -222.695 where: short stacking energy: -91.926 Base-Backbone interact. energy: -1.027 local terms energy: -86.080608 where: bonds (distance) C4'-P energy: -20.506 bonds (distance) P-C4' energy: -16.058 flat angles C4'-P-C4' energy: -22.956 flat angles P-C4'-P energy: -7.929 tors. eta vs tors. theta energy: -18.631 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 740 Temperature: 1.300000 Total energy: -308.069732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.069732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.290439 (E_RNA) where: Base-Base interactions energy: -219.805 where: short stacking energy: -93.026 Base-Backbone interact. energy: -0.750 local terms energy: -87.735668 where: bonds (distance) C4'-P energy: -21.600 bonds (distance) P-C4' energy: -14.228 flat angles C4'-P-C4' energy: -22.684 flat angles P-C4'-P energy: -11.839 tors. eta vs tors. theta energy: -17.384 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 740 Temperature: 1.350000 Total energy: -270.741430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.741430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.879005 (E_RNA) where: Base-Base interactions energy: -196.472 where: short stacking energy: -79.837 Base-Backbone interact. energy: 0.777 local terms energy: -81.965966 where: bonds (distance) C4'-P energy: -24.270 bonds (distance) P-C4' energy: -15.573 flat angles C4'-P-C4' energy: -15.231 flat angles P-C4'-P energy: -12.263 tors. eta vs tors. theta energy: -14.630 Dist. restrs. and SS energy: 5.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.782 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 741 Temperature: 0.900000 Total energy: -408.553927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.553927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.580829 (E_RNA) where: Base-Base interactions energy: -280.017 where: short stacking energy: -119.525 Base-Backbone interact. energy: -1.001 local terms energy: -127.562884 where: bonds (distance) C4'-P energy: -27.660 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -28.421 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -30.248 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 741 Temperature: 0.950000 Total energy: -407.966960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.966960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.078875 (E_RNA) where: Base-Base interactions energy: -274.753 where: short stacking energy: -117.925 Base-Backbone interact. energy: -1.354 local terms energy: -131.971762 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -30.078 flat angles P-C4'-P energy: -15.293 tors. eta vs tors. theta energy: -31.297 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 741 Temperature: 1.000000 Total energy: -411.862833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.862833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.024706 (E_RNA) where: Base-Base interactions energy: -289.180 where: short stacking energy: -133.124 Base-Backbone interact. energy: -1.163 local terms energy: -121.681934 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -26.278 flat angles P-C4'-P energy: -15.030 tors. eta vs tors. theta energy: -31.401 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 741 Temperature: 1.050000 Total energy: -374.204853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.204853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.647790 (E_RNA) where: Base-Base interactions energy: -259.881 where: short stacking energy: -114.982 Base-Backbone interact. energy: 0.353 local terms energy: -115.119769 where: bonds (distance) C4'-P energy: -19.697 bonds (distance) P-C4' energy: -23.104 flat angles C4'-P-C4' energy: -26.199 flat angles P-C4'-P energy: -16.160 tors. eta vs tors. theta energy: -29.960 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 741 Temperature: 1.100000 Total energy: -342.791017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.791017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.215936 (E_RNA) where: Base-Base interactions energy: -249.808 where: short stacking energy: -95.366 Base-Backbone interact. energy: -0.899 local terms energy: -92.508356 where: bonds (distance) C4'-P energy: -20.079 bonds (distance) P-C4' energy: -15.702 flat angles C4'-P-C4' energy: -24.223 flat angles P-C4'-P energy: -12.030 tors. eta vs tors. theta energy: -20.475 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 741 Temperature: 1.150000 Total energy: -328.334797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.334797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.563325 (E_RNA) where: Base-Base interactions energy: -224.366 where: short stacking energy: -87.353 Base-Backbone interact. energy: 0.634 local terms energy: -104.831386 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -20.917 flat angles C4'-P-C4' energy: -23.530 flat angles P-C4'-P energy: -16.802 tors. eta vs tors. theta energy: -21.060 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 741 Temperature: 1.200000 Total energy: -337.053282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.053282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.165954 (E_RNA) where: Base-Base interactions energy: -230.753 where: short stacking energy: -94.283 Base-Backbone interact. energy: -0.618 local terms energy: -105.795344 where: bonds (distance) C4'-P energy: -20.705 bonds (distance) P-C4' energy: -22.833 flat angles C4'-P-C4' energy: -26.291 flat angles P-C4'-P energy: -13.767 tors. eta vs tors. theta energy: -22.201 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 741 Temperature: 1.250000 Total energy: -320.568973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.568973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.430180 (E_RNA) where: Base-Base interactions energy: -218.444 where: short stacking energy: -88.814 Base-Backbone interact. energy: -0.141 local terms energy: -102.844726 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -25.846 flat angles C4'-P-C4' energy: -24.604 flat angles P-C4'-P energy: -14.644 tors. eta vs tors. theta energy: -15.876 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 741 Temperature: 1.300000 Total energy: -282.663098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.663098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.862755 (E_RNA) where: Base-Base interactions energy: -198.336 where: short stacking energy: -69.186 Base-Backbone interact. energy: -0.166 local terms energy: -84.913290 where: bonds (distance) C4'-P energy: -16.775 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -18.469 flat angles P-C4'-P energy: -15.098 tors. eta vs tors. theta energy: -10.302 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 741 Temperature: 1.350000 Total energy: -262.624963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.624963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.912288 (E_RNA) where: Base-Base interactions energy: -184.973 where: short stacking energy: -77.841 Base-Backbone interact. energy: -0.735 local terms energy: -87.204052 where: bonds (distance) C4'-P energy: -15.749 bonds (distance) P-C4' energy: -20.683 flat angles C4'-P-C4' energy: -20.868 flat angles P-C4'-P energy: -13.951 tors. eta vs tors. theta energy: -15.953 Dist. restrs. and SS energy: 10.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 742 Temperature: 0.900000 Total energy: -405.256145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.256145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.429691 (E_RNA) where: Base-Base interactions energy: -279.637 where: short stacking energy: -115.503 Base-Backbone interact. energy: -1.603 local terms energy: -124.189100 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -23.308 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -31.414 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 742 Temperature: 0.950000 Total energy: -391.629669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.629669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.917469 (E_RNA) where: Base-Base interactions energy: -271.255 where: short stacking energy: -128.120 Base-Backbone interact. energy: -1.357 local terms energy: -119.305240 where: bonds (distance) C4'-P energy: -27.786 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -21.755 flat angles P-C4'-P energy: -14.430 tors. eta vs tors. theta energy: -30.367 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 742 Temperature: 1.000000 Total energy: -381.796952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.796952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.000290 (E_RNA) where: Base-Base interactions energy: -262.219 where: short stacking energy: -106.229 Base-Backbone interact. energy: -1.516 local terms energy: -118.266037 where: bonds (distance) C4'-P energy: -21.435 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -28.410 flat angles P-C4'-P energy: -16.908 tors. eta vs tors. theta energy: -26.066 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 742 Temperature: 1.050000 Total energy: -404.751049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.751049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.870939 (E_RNA) where: Base-Base interactions energy: -281.605 where: short stacking energy: -122.867 Base-Backbone interact. energy: -1.984 local terms energy: -121.282834 where: bonds (distance) C4'-P energy: -18.619 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -23.817 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -33.377 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 742 Temperature: 1.100000 Total energy: -366.476368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.476368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.614763 (E_RNA) where: Base-Base interactions energy: -260.439 where: short stacking energy: -100.447 Base-Backbone interact. energy: -2.192 local terms energy: -103.983054 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -23.487 flat angles C4'-P-C4' energy: -15.224 flat angles P-C4'-P energy: -14.903 tors. eta vs tors. theta energy: -26.055 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 742 Temperature: 1.150000 Total energy: -348.408988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.408988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.592733 (E_RNA) where: Base-Base interactions energy: -228.276 where: short stacking energy: -93.795 Base-Backbone interact. energy: 0.392 local terms energy: -120.708513 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -18.000 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 742 Temperature: 1.200000 Total energy: -322.285083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.285083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.382354 (E_RNA) where: Base-Base interactions energy: -230.875 where: short stacking energy: -93.223 Base-Backbone interact. energy: -0.333 local terms energy: -91.174361 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -20.058 flat angles C4'-P-C4' energy: -24.868 flat angles P-C4'-P energy: -8.237 tors. eta vs tors. theta energy: -15.094 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 742 Temperature: 1.250000 Total energy: -337.298077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.298077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.424189 (E_RNA) where: Base-Base interactions energy: -231.512 where: short stacking energy: -96.503 Base-Backbone interact. energy: -0.180 local terms energy: -105.731993 where: bonds (distance) C4'-P energy: -26.795 bonds (distance) P-C4' energy: -21.186 flat angles C4'-P-C4' energy: -20.872 flat angles P-C4'-P energy: -11.855 tors. eta vs tors. theta energy: -25.023 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 742 Temperature: 1.300000 Total energy: -271.988844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.988844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.809658 (E_RNA) where: Base-Base interactions energy: -186.286 where: short stacking energy: -75.421 Base-Backbone interact. energy: 1.094 local terms energy: -93.643041 where: bonds (distance) C4'-P energy: -19.606 bonds (distance) P-C4' energy: -20.031 flat angles C4'-P-C4' energy: -18.823 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -15.769 Dist. restrs. and SS energy: 6.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 742 Temperature: 1.350000 Total energy: -282.739264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.739264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.790992 (E_RNA) where: Base-Base interactions energy: -200.553 where: short stacking energy: -70.619 Base-Backbone interact. energy: -1.183 local terms energy: -81.055448 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -29.295 flat angles C4'-P-C4' energy: -12.963 flat angles P-C4'-P energy: -12.040 tors. eta vs tors. theta energy: -5.459 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 743 Temperature: 0.900000 Total energy: -397.819996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.819996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.888599 (E_RNA) where: Base-Base interactions energy: -278.947 where: short stacking energy: -123.417 Base-Backbone interact. energy: -0.819 local terms energy: -118.123075 where: bonds (distance) C4'-P energy: -28.616 bonds (distance) P-C4' energy: -19.625 flat angles C4'-P-C4' energy: -25.855 flat angles P-C4'-P energy: -12.149 tors. eta vs tors. theta energy: -31.878 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 743 Temperature: 0.950000 Total energy: -408.733989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.733989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.827782 (E_RNA) where: Base-Base interactions energy: -278.097 where: short stacking energy: -118.587 Base-Backbone interact. energy: -1.624 local terms energy: -129.107219 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -28.914 flat angles C4'-P-C4' energy: -27.575 flat angles P-C4'-P energy: -21.097 tors. eta vs tors. theta energy: -27.555 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 743 Temperature: 1.000000 Total energy: -381.649532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.649532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.674853 (E_RNA) where: Base-Base interactions energy: -255.155 where: short stacking energy: -100.915 Base-Backbone interact. energy: -1.215 local terms energy: -125.305016 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -14.682 tors. eta vs tors. theta energy: -25.851 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 743 Temperature: 1.050000 Total energy: -392.771819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.771819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.014665 (E_RNA) where: Base-Base interactions energy: -273.069 where: short stacking energy: -116.214 Base-Backbone interact. energy: -1.855 local terms energy: -118.090339 where: bonds (distance) C4'-P energy: -22.183 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -24.775 flat angles P-C4'-P energy: -13.599 tors. eta vs tors. theta energy: -32.522 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 743 Temperature: 1.100000 Total energy: -364.135742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.135742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.264143 (E_RNA) where: Base-Base interactions energy: -243.506 where: short stacking energy: -89.489 Base-Backbone interact. energy: -1.933 local terms energy: -118.825041 where: bonds (distance) C4'-P energy: -27.111 bonds (distance) P-C4' energy: -31.747 flat angles C4'-P-C4' energy: -19.473 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -22.433 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 743 Temperature: 1.150000 Total energy: -319.949539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.949539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.031902 (E_RNA) where: Base-Base interactions energy: -223.430 where: short stacking energy: -93.031 Base-Backbone interact. energy: -0.367 local terms energy: -96.234530 where: bonds (distance) C4'-P energy: -16.872 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -24.455 flat angles P-C4'-P energy: -13.891 tors. eta vs tors. theta energy: -13.822 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 743 Temperature: 1.200000 Total energy: -342.230633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.230633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.268123 (E_RNA) where: Base-Base interactions energy: -218.440 where: short stacking energy: -89.226 Base-Backbone interact. energy: 0.813 local terms energy: -124.641203 where: bonds (distance) C4'-P energy: -27.565 bonds (distance) P-C4' energy: -24.956 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -23.855 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 743 Temperature: 1.250000 Total energy: -278.369410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.369410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.559436 (E_RNA) where: Base-Base interactions energy: -202.058 where: short stacking energy: -90.760 Base-Backbone interact. energy: -0.760 local terms energy: -82.741133 where: bonds (distance) C4'-P energy: -11.929 bonds (distance) P-C4' energy: -19.112 flat angles C4'-P-C4' energy: -25.743 flat angles P-C4'-P energy: -13.004 tors. eta vs tors. theta energy: -12.954 Dist. restrs. and SS energy: 7.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 743 Temperature: 1.300000 Total energy: -320.798259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.798259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.379046 (E_RNA) where: Base-Base interactions energy: -224.915 where: short stacking energy: -83.448 Base-Backbone interact. energy: -0.352 local terms energy: -96.111199 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -22.028 flat angles C4'-P-C4' energy: -24.350 flat angles P-C4'-P energy: -11.696 tors. eta vs tors. theta energy: -17.230 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 743 Temperature: 1.350000 Total energy: -288.260354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.260354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.429523 (E_RNA) where: Base-Base interactions energy: -201.053 where: short stacking energy: -69.418 Base-Backbone interact. energy: -0.867 local terms energy: -87.419939 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -20.461 flat angles C4'-P-C4' energy: -17.185 flat angles P-C4'-P energy: -13.709 tors. eta vs tors. theta energy: -12.281 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.911 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 744 Temperature: 0.900000 Total energy: -407.181984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.181984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.291419 (E_RNA) where: Base-Base interactions energy: -273.257 where: short stacking energy: -119.889 Base-Backbone interact. energy: -2.549 local terms energy: -131.485512 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -30.540 flat angles C4'-P-C4' energy: -27.055 flat angles P-C4'-P energy: -15.909 tors. eta vs tors. theta energy: -30.917 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 744 Temperature: 0.950000 Total energy: -393.816526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.816526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.102607 (E_RNA) where: Base-Base interactions energy: -266.850 where: short stacking energy: -120.319 Base-Backbone interact. energy: -2.256 local terms energy: -124.995957 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -15.440 tors. eta vs tors. theta energy: -30.394 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 744 Temperature: 1.000000 Total energy: -410.667974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.667974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.928612 (E_RNA) where: Base-Base interactions energy: -291.357 where: short stacking energy: -121.951 Base-Backbone interact. energy: -2.168 local terms energy: -117.403526 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -25.432 flat angles C4'-P-C4' energy: -20.397 flat angles P-C4'-P energy: -17.881 tors. eta vs tors. theta energy: -29.429 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 744 Temperature: 1.050000 Total energy: -390.437293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.437293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.664683 (E_RNA) where: Base-Base interactions energy: -268.237 where: short stacking energy: -111.870 Base-Backbone interact. energy: -1.182 local terms energy: -121.245342 where: bonds (distance) C4'-P energy: -24.034 bonds (distance) P-C4' energy: -28.328 flat angles C4'-P-C4' energy: -22.465 flat angles P-C4'-P energy: -17.202 tors. eta vs tors. theta energy: -29.216 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 744 Temperature: 1.100000 Total energy: -327.008215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.008215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.619531 (E_RNA) where: Base-Base interactions energy: -224.911 where: short stacking energy: -96.210 Base-Backbone interact. energy: -1.205 local terms energy: -101.503141 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -22.341 flat angles P-C4'-P energy: -15.213 tors. eta vs tors. theta energy: -18.214 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 744 Temperature: 1.150000 Total energy: -353.982112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.982112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.002270 (E_RNA) where: Base-Base interactions energy: -245.740 where: short stacking energy: -97.978 Base-Backbone interact. energy: -1.599 local terms energy: -106.663019 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -21.893 flat angles C4'-P-C4' energy: -15.776 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -24.996 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 744 Temperature: 1.200000 Total energy: -338.454750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.454750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.529116 (E_RNA) where: Base-Base interactions energy: -235.985 where: short stacking energy: -101.383 Base-Backbone interact. energy: -0.273 local terms energy: -102.271595 where: bonds (distance) C4'-P energy: -16.942 bonds (distance) P-C4' energy: -18.523 flat angles C4'-P-C4' energy: -23.448 flat angles P-C4'-P energy: -16.243 tors. eta vs tors. theta energy: -27.115 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 744 Temperature: 1.250000 Total energy: -293.647488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.647488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.607203 (E_RNA) where: Base-Base interactions energy: -201.189 where: short stacking energy: -86.020 Base-Backbone interact. energy: 0.902 local terms energy: -102.319387 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -17.504 flat angles C4'-P-C4' energy: -21.360 flat angles P-C4'-P energy: -16.127 tors. eta vs tors. theta energy: -19.784 Dist. restrs. and SS energy: 8.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 744 Temperature: 1.300000 Total energy: -293.160189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.160189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.377828 (E_RNA) where: Base-Base interactions energy: -203.085 where: short stacking energy: -69.060 Base-Backbone interact. energy: 2.436 local terms energy: -94.092457 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -21.009 flat angles P-C4'-P energy: -11.520 tors. eta vs tors. theta energy: -11.058 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.364 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 744 Temperature: 1.350000 Total energy: -297.544508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.544508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.838335 (E_RNA) where: Base-Base interactions energy: -222.239 where: short stacking energy: -94.326 Base-Backbone interact. energy: -0.133 local terms energy: -75.466238 where: bonds (distance) C4'-P energy: -17.086 bonds (distance) P-C4' energy: -12.395 flat angles C4'-P-C4' energy: -14.230 flat angles P-C4'-P energy: -11.383 tors. eta vs tors. theta energy: -20.373 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 745 Temperature: 0.900000 Total energy: -395.224748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.224748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.256767 (E_RNA) where: Base-Base interactions energy: -277.175 where: short stacking energy: -124.157 Base-Backbone interact. energy: -0.096 local terms energy: -117.985041 where: bonds (distance) C4'-P energy: -17.918 bonds (distance) P-C4' energy: -28.238 flat angles C4'-P-C4' energy: -27.896 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -26.800 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 745 Temperature: 0.950000 Total energy: -410.316846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.316846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.436356 (E_RNA) where: Base-Base interactions energy: -290.609 where: short stacking energy: -124.994 Base-Backbone interact. energy: -1.129 local terms energy: -118.698954 where: bonds (distance) C4'-P energy: -19.479 bonds (distance) P-C4' energy: -23.667 flat angles C4'-P-C4' energy: -29.346 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -27.250 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 745 Temperature: 1.000000 Total energy: -401.008504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.008504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.516410 (E_RNA) where: Base-Base interactions energy: -271.965 where: short stacking energy: -124.763 Base-Backbone interact. energy: -0.655 local terms energy: -128.896080 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -25.572 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -34.941 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 745 Temperature: 1.050000 Total energy: -374.569122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.569122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.693158 (E_RNA) where: Base-Base interactions energy: -261.983 where: short stacking energy: -108.774 Base-Backbone interact. energy: -1.691 local terms energy: -112.578733 where: bonds (distance) C4'-P energy: -19.882 bonds (distance) P-C4' energy: -23.618 flat angles C4'-P-C4' energy: -24.878 flat angles P-C4'-P energy: -14.221 tors. eta vs tors. theta energy: -29.979 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.560 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 745 Temperature: 1.100000 Total energy: -332.207645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.207645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.294312 (E_RNA) where: Base-Base interactions energy: -223.004 where: short stacking energy: -84.118 Base-Backbone interact. energy: -0.111 local terms energy: -109.178842 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -24.491 flat angles C4'-P-C4' energy: -26.124 flat angles P-C4'-P energy: -15.895 tors. eta vs tors. theta energy: -18.400 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 745 Temperature: 1.150000 Total energy: -357.953905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.953905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.519234 (E_RNA) where: Base-Base interactions energy: -247.017 where: short stacking energy: -98.357 Base-Backbone interact. energy: -1.774 local terms energy: -109.728471 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -22.474 flat angles P-C4'-P energy: -15.033 tors. eta vs tors. theta energy: -22.189 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 745 Temperature: 1.200000 Total energy: -332.575402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.575402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.640609 (E_RNA) where: Base-Base interactions energy: -233.001 where: short stacking energy: -96.470 Base-Backbone interact. energy: 0.476 local terms energy: -100.115860 where: bonds (distance) C4'-P energy: -17.589 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -19.613 flat angles P-C4'-P energy: -15.738 tors. eta vs tors. theta energy: -23.915 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 745 Temperature: 1.250000 Total energy: -306.400348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.400348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.480670 (E_RNA) where: Base-Base interactions energy: -218.685 where: short stacking energy: -87.305 Base-Backbone interact. energy: -0.679 local terms energy: -87.116571 where: bonds (distance) C4'-P energy: -20.267 bonds (distance) P-C4' energy: -14.238 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -13.213 tors. eta vs tors. theta energy: -11.171 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 745 Temperature: 1.300000 Total energy: -258.934472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.934472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.440350 (E_RNA) where: Base-Base interactions energy: -186.221 where: short stacking energy: -74.967 Base-Backbone interact. energy: 2.479 local terms energy: -80.698638 where: bonds (distance) C4'-P energy: -19.724 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -14.868 flat angles P-C4'-P energy: -14.028 tors. eta vs tors. theta energy: -10.386 Dist. restrs. and SS energy: 5.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 745 Temperature: 1.350000 Total energy: -311.116872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.116872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.297648 (E_RNA) where: Base-Base interactions energy: -224.578 where: short stacking energy: -85.834 Base-Backbone interact. energy: -0.151 local terms energy: -86.569403 where: bonds (distance) C4'-P energy: -8.876 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -23.334 flat angles P-C4'-P energy: -10.091 tors. eta vs tors. theta energy: -16.778 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 746 Temperature: 0.900000 Total energy: -422.383174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.383174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.729384 (E_RNA) where: Base-Base interactions energy: -292.703 where: short stacking energy: -127.599 Base-Backbone interact. energy: -0.637 local terms energy: -129.388621 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -26.997 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 746 Temperature: 0.950000 Total energy: -383.185266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.185266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.185266 (E_RNA) where: Base-Base interactions energy: -267.582 where: short stacking energy: -105.336 Base-Backbone interact. energy: 0.544 local terms energy: -116.146807 where: bonds (distance) C4'-P energy: -21.244 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -17.069 tors. eta vs tors. theta energy: -25.602 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 746 Temperature: 1.000000 Total energy: -392.312194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.312194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.320500 (E_RNA) where: Base-Base interactions energy: -262.061 where: short stacking energy: -114.771 Base-Backbone interact. energy: -1.309 local terms energy: -128.950785 where: bonds (distance) C4'-P energy: -23.603 bonds (distance) P-C4' energy: -27.408 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -31.654 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 746 Temperature: 1.050000 Total energy: -392.765131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.765131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.780223 (E_RNA) where: Base-Base interactions energy: -277.857 where: short stacking energy: -119.557 Base-Backbone interact. energy: -1.468 local terms energy: -114.199367 where: bonds (distance) C4'-P energy: -18.992 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -24.348 flat angles P-C4'-P energy: -16.325 tors. eta vs tors. theta energy: -28.677 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.745 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 746 Temperature: 1.100000 Total energy: -360.362832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.362832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.553055 (E_RNA) where: Base-Base interactions energy: -263.534 where: short stacking energy: -94.530 Base-Backbone interact. energy: -1.690 local terms energy: -95.328974 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -23.626 flat angles P-C4'-P energy: -12.657 tors. eta vs tors. theta energy: -14.927 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 746 Temperature: 1.150000 Total energy: -325.249936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.249936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.432488 (E_RNA) where: Base-Base interactions energy: -221.596 where: short stacking energy: -88.324 Base-Backbone interact. energy: -0.911 local terms energy: -102.925283 where: bonds (distance) C4'-P energy: -19.818 bonds (distance) P-C4' energy: -27.960 flat angles C4'-P-C4' energy: -22.114 flat angles P-C4'-P energy: -12.476 tors. eta vs tors. theta energy: -20.558 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 746 Temperature: 1.200000 Total energy: -314.750673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.750673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.411981 (E_RNA) where: Base-Base interactions energy: -210.937 where: short stacking energy: -78.583 Base-Backbone interact. energy: -0.882 local terms energy: -103.593507 where: bonds (distance) C4'-P energy: -26.174 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -21.743 flat angles P-C4'-P energy: -12.141 tors. eta vs tors. theta energy: -18.862 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 746 Temperature: 1.250000 Total energy: -313.204218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.204218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.282759 (E_RNA) where: Base-Base interactions energy: -222.565 where: short stacking energy: -90.352 Base-Backbone interact. energy: -0.410 local terms energy: -90.308211 where: bonds (distance) C4'-P energy: -23.206 bonds (distance) P-C4' energy: -20.018 flat angles C4'-P-C4' energy: -12.860 flat angles P-C4'-P energy: -16.822 tors. eta vs tors. theta energy: -17.402 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 746 Temperature: 1.300000 Total energy: -308.289147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.289147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.357564 (E_RNA) where: Base-Base interactions energy: -211.019 where: short stacking energy: -83.122 Base-Backbone interact. energy: -0.324 local terms energy: -97.014092 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -22.407 flat angles C4'-P-C4' energy: -17.901 flat angles P-C4'-P energy: -17.471 tors. eta vs tors. theta energy: -16.560 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 746 Temperature: 1.350000 Total energy: -267.940826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.940826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.193190 (E_RNA) where: Base-Base interactions energy: -188.567 where: short stacking energy: -77.412 Base-Backbone interact. energy: -0.755 local terms energy: -86.870578 where: bonds (distance) C4'-P energy: -22.195 bonds (distance) P-C4' energy: -16.770 flat angles C4'-P-C4' energy: -17.520 flat angles P-C4'-P energy: -13.736 tors. eta vs tors. theta energy: -16.650 Dist. restrs. and SS energy: 8.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 747 Temperature: 0.900000 Total energy: -414.445645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.445645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.728312 (E_RNA) where: Base-Base interactions energy: -290.557 where: short stacking energy: -127.103 Base-Backbone interact. energy: -2.132 local terms energy: -122.038706 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -25.825 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -29.380 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 747 Temperature: 0.950000 Total energy: -376.854053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.854053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.074054 (E_RNA) where: Base-Base interactions energy: -257.887 where: short stacking energy: -102.679 Base-Backbone interact. energy: -0.754 local terms energy: -118.432694 where: bonds (distance) C4'-P energy: -22.021 bonds (distance) P-C4' energy: -26.694 flat angles C4'-P-C4' energy: -25.392 flat angles P-C4'-P energy: -18.798 tors. eta vs tors. theta energy: -25.527 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 747 Temperature: 1.000000 Total energy: -392.311626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.311626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.542694 (E_RNA) where: Base-Base interactions energy: -268.630 where: short stacking energy: -122.779 Base-Backbone interact. energy: -1.082 local terms energy: -122.830831 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -27.204 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -26.883 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 747 Temperature: 1.050000 Total energy: -395.151621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.151621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.216930 (E_RNA) where: Base-Base interactions energy: -279.101 where: short stacking energy: -116.220 Base-Backbone interact. energy: -1.276 local terms energy: -115.010416 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -24.581 flat angles P-C4'-P energy: -15.569 tors. eta vs tors. theta energy: -26.468 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 747 Temperature: 1.100000 Total energy: -360.989683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.989683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.137069 (E_RNA) where: Base-Base interactions energy: -262.022 where: short stacking energy: -93.477 Base-Backbone interact. energy: -2.239 local terms energy: -96.876592 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -23.251 flat angles C4'-P-C4' energy: -21.298 flat angles P-C4'-P energy: -14.731 tors. eta vs tors. theta energy: -15.728 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 747 Temperature: 1.150000 Total energy: -326.847987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.847987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.993018 (E_RNA) where: Base-Base interactions energy: -222.375 where: short stacking energy: -89.209 Base-Backbone interact. energy: 1.576 local terms energy: -106.193970 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -23.759 flat angles C4'-P-C4' energy: -24.494 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -18.410 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 747 Temperature: 1.200000 Total energy: -315.898030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.898030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.011813 (E_RNA) where: Base-Base interactions energy: -222.213 where: short stacking energy: -81.166 Base-Backbone interact. energy: -0.800 local terms energy: -92.999258 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -18.229 flat angles C4'-P-C4' energy: -19.835 flat angles P-C4'-P energy: -8.895 tors. eta vs tors. theta energy: -23.774 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 747 Temperature: 1.250000 Total energy: -324.905555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.905555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.270605 (E_RNA) where: Base-Base interactions energy: -214.469 where: short stacking energy: -84.386 Base-Backbone interact. energy: -0.047 local terms energy: -110.754648 where: bonds (distance) C4'-P energy: -21.135 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -24.759 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -23.953 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 747 Temperature: 1.300000 Total energy: -316.346362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.346362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.122140 (E_RNA) where: Base-Base interactions energy: -220.386 where: short stacking energy: -91.951 Base-Backbone interact. energy: -0.572 local terms energy: -96.163952 where: bonds (distance) C4'-P energy: -15.305 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -13.280 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -18.820 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 747 Temperature: 1.350000 Total energy: -287.046653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.046653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.731997 (E_RNA) where: Base-Base interactions energy: -207.540 where: short stacking energy: -93.134 Base-Backbone interact. energy: -0.923 local terms energy: -91.360868 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -20.233 flat angles C4'-P-C4' energy: -20.209 flat angles P-C4'-P energy: -11.434 tors. eta vs tors. theta energy: -16.508 Dist. restrs. and SS energy: 10.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.093 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 748 Temperature: 0.900000 Total energy: -420.979047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.979047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.129642 (E_RNA) where: Base-Base interactions energy: -296.782 where: short stacking energy: -122.268 Base-Backbone interact. energy: -1.925 local terms energy: -122.422633 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -22.071 flat angles C4'-P-C4' energy: -27.534 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -26.049 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 748 Temperature: 0.950000 Total energy: -370.142390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.142390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.386129 (E_RNA) where: Base-Base interactions energy: -250.440 where: short stacking energy: -98.129 Base-Backbone interact. energy: -1.201 local terms energy: -118.745230 where: bonds (distance) C4'-P energy: -22.138 bonds (distance) P-C4' energy: -24.788 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -22.008 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 748 Temperature: 1.000000 Total energy: -409.071698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.071698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.185454 (E_RNA) where: Base-Base interactions energy: -283.458 where: short stacking energy: -125.415 Base-Backbone interact. energy: -1.449 local terms energy: -124.278385 where: bonds (distance) C4'-P energy: -23.620 bonds (distance) P-C4' energy: -23.829 flat angles C4'-P-C4' energy: -23.496 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: -35.822 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 748 Temperature: 1.050000 Total energy: -382.176554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.176554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.354123 (E_RNA) where: Base-Base interactions energy: -261.803 where: short stacking energy: -107.613 Base-Backbone interact. energy: -1.147 local terms energy: -119.404321 where: bonds (distance) C4'-P energy: -26.444 bonds (distance) P-C4' energy: -22.906 flat angles C4'-P-C4' energy: -25.868 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -22.866 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 748 Temperature: 1.100000 Total energy: -357.848570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.848570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.097717 (E_RNA) where: Base-Base interactions energy: -246.636 where: short stacking energy: -91.443 Base-Backbone interact. energy: -2.081 local terms energy: -109.409801 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -22.475 flat angles P-C4'-P energy: -13.690 tors. eta vs tors. theta energy: -22.911 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 748 Temperature: 1.150000 Total energy: -332.036141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.036141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.128883 (E_RNA) where: Base-Base interactions energy: -233.561 where: short stacking energy: -92.367 Base-Backbone interact. energy: 0.546 local terms energy: -99.113592 where: bonds (distance) C4'-P energy: -13.435 bonds (distance) P-C4' energy: -27.718 flat angles C4'-P-C4' energy: -27.122 flat angles P-C4'-P energy: -13.759 tors. eta vs tors. theta energy: -17.081 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 748 Temperature: 1.200000 Total energy: -340.518838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.518838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.831441 (E_RNA) where: Base-Base interactions energy: -227.687 where: short stacking energy: -94.120 Base-Backbone interact. energy: -0.172 local terms energy: -112.972078 where: bonds (distance) C4'-P energy: -22.560 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -23.552 flat angles P-C4'-P energy: -16.133 tors. eta vs tors. theta energy: -23.558 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 748 Temperature: 1.250000 Total energy: -330.547393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.547393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.771804 (E_RNA) where: Base-Base interactions energy: -231.562 where: short stacking energy: -96.757 Base-Backbone interact. energy: 3.990 local terms energy: -103.200251 where: bonds (distance) C4'-P energy: -17.121 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -21.586 flat angles P-C4'-P energy: -18.857 tors. eta vs tors. theta energy: -22.243 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 748 Temperature: 1.300000 Total energy: -308.424330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.424330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.526247 (E_RNA) where: Base-Base interactions energy: -219.651 where: short stacking energy: -91.911 Base-Backbone interact. energy: -0.221 local terms energy: -88.653764 where: bonds (distance) C4'-P energy: -18.859 bonds (distance) P-C4' energy: -15.065 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -10.046 tors. eta vs tors. theta energy: -15.789 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 748 Temperature: 1.350000 Total energy: -269.969518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.969518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.415860 (E_RNA) where: Base-Base interactions energy: -190.999 where: short stacking energy: -76.735 Base-Backbone interact. energy: -0.752 local terms energy: -84.922788 where: bonds (distance) C4'-P energy: -15.716 bonds (distance) P-C4' energy: -15.199 flat angles C4'-P-C4' energy: -20.680 flat angles P-C4'-P energy: -16.845 tors. eta vs tors. theta energy: -16.483 Dist. restrs. and SS energy: 6.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 749 Temperature: 0.900000 Total energy: -410.555799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.555799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.736276 (E_RNA) where: Base-Base interactions energy: -278.932 where: short stacking energy: -114.729 Base-Backbone interact. energy: -1.765 local terms energy: -130.039352 where: bonds (distance) C4'-P energy: -24.866 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -26.416 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -32.172 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 749 Temperature: 0.950000 Total energy: -413.485958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.485958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.539225 (E_RNA) where: Base-Base interactions energy: -282.490 where: short stacking energy: -121.564 Base-Backbone interact. energy: -0.924 local terms energy: -130.125658 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -12.766 tors. eta vs tors. theta energy: -37.769 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 749 Temperature: 1.000000 Total energy: -372.466019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.466019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.508218 (E_RNA) where: Base-Base interactions energy: -265.016 where: short stacking energy: -111.487 Base-Backbone interact. energy: -1.337 local terms energy: -106.154965 where: bonds (distance) C4'-P energy: -15.552 bonds (distance) P-C4' energy: -18.522 flat angles C4'-P-C4' energy: -26.793 flat angles P-C4'-P energy: -19.088 tors. eta vs tors. theta energy: -26.199 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 749 Temperature: 1.050000 Total energy: -361.355108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.355108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.515412 (E_RNA) where: Base-Base interactions energy: -258.678 where: short stacking energy: -93.693 Base-Backbone interact. energy: -0.052 local terms energy: -102.785611 where: bonds (distance) C4'-P energy: -17.413 bonds (distance) P-C4' energy: -20.912 flat angles C4'-P-C4' energy: -21.244 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -22.098 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 749 Temperature: 1.100000 Total energy: -374.424132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.424132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.573287 (E_RNA) where: Base-Base interactions energy: -262.132 where: short stacking energy: -111.616 Base-Backbone interact. energy: 0.673 local terms energy: -113.114265 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -19.022 flat angles C4'-P-C4' energy: -25.980 flat angles P-C4'-P energy: -16.259 tors. eta vs tors. theta energy: -26.976 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 749 Temperature: 1.150000 Total energy: -362.152022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.152022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.197651 (E_RNA) where: Base-Base interactions energy: -251.934 where: short stacking energy: -107.944 Base-Backbone interact. energy: 1.628 local terms energy: -111.891565 where: bonds (distance) C4'-P energy: -20.709 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -20.973 flat angles P-C4'-P energy: -11.673 tors. eta vs tors. theta energy: -30.144 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 749 Temperature: 1.200000 Total energy: -338.712509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.712509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.931918 (E_RNA) where: Base-Base interactions energy: -238.255 where: short stacking energy: -100.247 Base-Backbone interact. energy: 1.712 local terms energy: -102.389073 where: bonds (distance) C4'-P energy: -18.558 bonds (distance) P-C4' energy: -21.408 flat angles C4'-P-C4' energy: -26.958 flat angles P-C4'-P energy: -14.206 tors. eta vs tors. theta energy: -21.259 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 749 Temperature: 1.250000 Total energy: -321.420809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.420809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.522786 (E_RNA) where: Base-Base interactions energy: -227.222 where: short stacking energy: -96.461 Base-Backbone interact. energy: -0.284 local terms energy: -94.017100 where: bonds (distance) C4'-P energy: -23.020 bonds (distance) P-C4' energy: -20.060 flat angles C4'-P-C4' energy: -23.775 flat angles P-C4'-P energy: -9.663 tors. eta vs tors. theta energy: -17.499 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 749 Temperature: 1.300000 Total energy: -301.559966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.559966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.970528 (E_RNA) where: Base-Base interactions energy: -207.014 where: short stacking energy: -81.769 Base-Backbone interact. energy: 0.693 local terms energy: -95.649087 where: bonds (distance) C4'-P energy: -22.465 bonds (distance) P-C4' energy: -20.300 flat angles C4'-P-C4' energy: -19.156 flat angles P-C4'-P energy: -16.077 tors. eta vs tors. theta energy: -17.651 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 749 Temperature: 1.350000 Total energy: -266.127376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.127376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.340905 (E_RNA) where: Base-Base interactions energy: -187.196 where: short stacking energy: -65.720 Base-Backbone interact. energy: -1.112 local terms energy: -84.042352 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -23.139 flat angles P-C4'-P energy: -6.188 tors. eta vs tors. theta energy: -13.649 Dist. restrs. and SS energy: 6.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 750 Temperature: 0.900000 Total energy: -408.944573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.944573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.292589 (E_RNA) where: Base-Base interactions energy: -282.767 where: short stacking energy: -122.674 Base-Backbone interact. energy: -1.090 local terms energy: -125.502758 where: bonds (distance) C4'-P energy: -28.207 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -24.803 flat angles P-C4'-P energy: -11.336 tors. eta vs tors. theta energy: -35.689 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 750 Temperature: 0.950000 Total energy: -412.737868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.737868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.801199 (E_RNA) where: Base-Base interactions energy: -287.434 where: short stacking energy: -121.676 Base-Backbone interact. energy: -1.451 local terms energy: -123.916297 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -24.841 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -27.370 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 750 Temperature: 1.000000 Total energy: -376.011368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.011368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.055999 (E_RNA) where: Base-Base interactions energy: -266.042 where: short stacking energy: -93.985 Base-Backbone interact. energy: -1.841 local terms energy: -108.172392 where: bonds (distance) C4'-P energy: -20.187 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -21.974 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -20.532 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 750 Temperature: 1.050000 Total energy: -367.555216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.555216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.830299 (E_RNA) where: Base-Base interactions energy: -253.190 where: short stacking energy: -99.713 Base-Backbone interact. energy: -0.880 local terms energy: -113.760740 where: bonds (distance) C4'-P energy: -26.026 bonds (distance) P-C4' energy: -21.581 flat angles C4'-P-C4' energy: -25.972 flat angles P-C4'-P energy: -14.275 tors. eta vs tors. theta energy: -25.906 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 750 Temperature: 1.100000 Total energy: -346.691193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.691193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.889895 (E_RNA) where: Base-Base interactions energy: -237.762 where: short stacking energy: -102.348 Base-Backbone interact. energy: 0.372 local terms energy: -109.499365 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -23.433 flat angles P-C4'-P energy: -12.405 tors. eta vs tors. theta energy: -25.491 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 750 Temperature: 1.150000 Total energy: -363.392515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.392515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.626355 (E_RNA) where: Base-Base interactions energy: -257.792 where: short stacking energy: -111.773 Base-Backbone interact. energy: -0.525 local terms energy: -105.309593 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -19.652 flat angles P-C4'-P energy: -9.610 tors. eta vs tors. theta energy: -24.369 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 750 Temperature: 1.200000 Total energy: -328.552314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.552314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.679898 (E_RNA) where: Base-Base interactions energy: -226.548 where: short stacking energy: -90.399 Base-Backbone interact. energy: -0.097 local terms energy: -102.035316 where: bonds (distance) C4'-P energy: -20.879 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -20.274 flat angles P-C4'-P energy: -17.567 tors. eta vs tors. theta energy: -15.915 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 750 Temperature: 1.250000 Total energy: -330.699957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.699957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.740513 (E_RNA) where: Base-Base interactions energy: -234.901 where: short stacking energy: -99.428 Base-Backbone interact. energy: -0.713 local terms energy: -95.125782 where: bonds (distance) C4'-P energy: -15.001 bonds (distance) P-C4' energy: -20.893 flat angles C4'-P-C4' energy: -22.409 flat angles P-C4'-P energy: -17.311 tors. eta vs tors. theta energy: -19.512 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 750 Temperature: 1.300000 Total energy: -282.409508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.409508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.076826 (E_RNA) where: Base-Base interactions energy: -204.281 where: short stacking energy: -78.179 Base-Backbone interact. energy: -0.127 local terms energy: -78.669443 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -15.608 flat angles C4'-P-C4' energy: -14.232 flat angles P-C4'-P energy: -9.714 tors. eta vs tors. theta energy: -14.585 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 750 Temperature: 1.350000 Total energy: -273.997634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.997634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.630920 (E_RNA) where: Base-Base interactions energy: -196.429 where: short stacking energy: -79.282 Base-Backbone interact. energy: -0.948 local terms energy: -82.827060 where: bonds (distance) C4'-P energy: -9.809 bonds (distance) P-C4' energy: -15.460 flat angles C4'-P-C4' energy: -24.495 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -13.893 Dist. restrs. and SS energy: 5.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 751 Temperature: 0.900000 Total energy: -405.191224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.191224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.304505 (E_RNA) where: Base-Base interactions energy: -277.909 where: short stacking energy: -120.030 Base-Backbone interact. energy: -1.869 local terms energy: -125.526330 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -20.868 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -18.046 tors. eta vs tors. theta energy: -32.618 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 751 Temperature: 0.950000 Total energy: -407.500303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.500303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.754673 (E_RNA) where: Base-Base interactions energy: -282.908 where: short stacking energy: -123.547 Base-Backbone interact. energy: -1.234 local terms energy: -123.611880 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -27.013 flat angles P-C4'-P energy: -15.147 tors. eta vs tors. theta energy: -27.303 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 751 Temperature: 1.000000 Total energy: -368.907120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.907120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.202644 (E_RNA) where: Base-Base interactions energy: -271.288 where: short stacking energy: -105.277 Base-Backbone interact. energy: -2.245 local terms energy: -95.669556 where: bonds (distance) C4'-P energy: -20.738 bonds (distance) P-C4' energy: -16.597 flat angles C4'-P-C4' energy: -19.414 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -20.837 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 751 Temperature: 1.050000 Total energy: -365.273390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.273390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.357300 (E_RNA) where: Base-Base interactions energy: -248.209 where: short stacking energy: -109.402 Base-Backbone interact. energy: -0.196 local terms energy: -116.952377 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -23.860 flat angles C4'-P-C4' energy: -26.432 flat angles P-C4'-P energy: -17.821 tors. eta vs tors. theta energy: -25.498 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 751 Temperature: 1.100000 Total energy: -356.559960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.559960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.638506 (E_RNA) where: Base-Base interactions energy: -257.122 where: short stacking energy: -99.087 Base-Backbone interact. energy: -1.097 local terms energy: -98.419196 where: bonds (distance) C4'-P energy: -17.068 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -19.787 flat angles P-C4'-P energy: -17.136 tors. eta vs tors. theta energy: -20.952 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 751 Temperature: 1.150000 Total energy: -371.972811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.972811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.024057 (E_RNA) where: Base-Base interactions energy: -267.807 where: short stacking energy: -118.850 Base-Backbone interact. energy: -1.189 local terms energy: -103.027448 where: bonds (distance) C4'-P energy: -21.350 bonds (distance) P-C4' energy: -21.122 flat angles C4'-P-C4' energy: -20.539 flat angles P-C4'-P energy: -14.806 tors. eta vs tors. theta energy: -25.211 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 751 Temperature: 1.200000 Total energy: -328.266385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.266385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.871186 (E_RNA) where: Base-Base interactions energy: -220.463 where: short stacking energy: -92.893 Base-Backbone interact. energy: -0.415 local terms energy: -107.992607 where: bonds (distance) C4'-P energy: -19.441 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -24.286 flat angles P-C4'-P energy: -15.994 tors. eta vs tors. theta energy: -21.856 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 751 Temperature: 1.250000 Total energy: -313.461962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.461962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.723078 (E_RNA) where: Base-Base interactions energy: -215.116 where: short stacking energy: -87.154 Base-Backbone interact. energy: -0.297 local terms energy: -98.309973 where: bonds (distance) C4'-P energy: -17.283 bonds (distance) P-C4' energy: -24.372 flat angles C4'-P-C4' energy: -24.739 flat angles P-C4'-P energy: -10.756 tors. eta vs tors. theta energy: -21.160 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 751 Temperature: 1.300000 Total energy: -279.923968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.923968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.094039 (E_RNA) where: Base-Base interactions energy: -192.903 where: short stacking energy: -80.291 Base-Backbone interact. energy: -1.098 local terms energy: -87.442117 where: bonds (distance) C4'-P energy: -16.340 bonds (distance) P-C4' energy: -23.960 flat angles C4'-P-C4' energy: -21.739 flat angles P-C4'-P energy: -12.414 tors. eta vs tors. theta energy: -12.989 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 751 Temperature: 1.350000 Total energy: -270.983302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.983302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.249310 (E_RNA) where: Base-Base interactions energy: -190.658 where: short stacking energy: -76.123 Base-Backbone interact. energy: 0.135 local terms energy: -87.986846 where: bonds (distance) C4'-P energy: -17.423 bonds (distance) P-C4' energy: -27.915 flat angles C4'-P-C4' energy: -9.573 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: -15.888 Dist. restrs. and SS energy: 7.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 752 Temperature: 0.900000 Total energy: -415.988014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.988014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.118840 (E_RNA) where: Base-Base interactions energy: -283.792 where: short stacking energy: -122.646 Base-Backbone interact. energy: -2.131 local terms energy: -130.195551 where: bonds (distance) C4'-P energy: -27.168 bonds (distance) P-C4' energy: -29.080 flat angles C4'-P-C4' energy: -27.798 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -26.322 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 752 Temperature: 0.950000 Total energy: -400.803481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.803481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.878325 (E_RNA) where: Base-Base interactions energy: -276.182 where: short stacking energy: -121.920 Base-Backbone interact. energy: -0.766 local terms energy: -123.930255 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -25.486 flat angles P-C4'-P energy: -15.302 tors. eta vs tors. theta energy: -32.125 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 752 Temperature: 1.000000 Total energy: -374.974321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.974321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.039215 (E_RNA) where: Base-Base interactions energy: -251.496 where: short stacking energy: -108.535 Base-Backbone interact. energy: -0.017 local terms energy: -123.525746 where: bonds (distance) C4'-P energy: -27.752 bonds (distance) P-C4' energy: -29.013 flat angles C4'-P-C4' energy: -25.997 flat angles P-C4'-P energy: -16.707 tors. eta vs tors. theta energy: -24.056 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 752 Temperature: 1.050000 Total energy: -387.291156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.291156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.352633 (E_RNA) where: Base-Base interactions energy: -277.088 where: short stacking energy: -108.855 Base-Backbone interact. energy: 0.191 local terms energy: -110.455572 where: bonds (distance) C4'-P energy: -21.698 bonds (distance) P-C4' energy: -22.917 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -15.220 tors. eta vs tors. theta energy: -21.686 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 752 Temperature: 1.100000 Total energy: -352.521402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.521402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.621282 (E_RNA) where: Base-Base interactions energy: -246.637 where: short stacking energy: -102.919 Base-Backbone interact. energy: -1.363 local terms energy: -104.621266 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -26.829 flat angles C4'-P-C4' energy: -26.266 flat angles P-C4'-P energy: -6.536 tors. eta vs tors. theta energy: -24.444 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 752 Temperature: 1.150000 Total energy: -355.219717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.219717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.389997 (E_RNA) where: Base-Base interactions energy: -252.568 where: short stacking energy: -108.497 Base-Backbone interact. energy: -2.343 local terms energy: -100.479126 where: bonds (distance) C4'-P energy: -21.893 bonds (distance) P-C4' energy: -18.151 flat angles C4'-P-C4' energy: -24.703 flat angles P-C4'-P energy: -13.787 tors. eta vs tors. theta energy: -21.944 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 752 Temperature: 1.200000 Total energy: -318.592024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.592024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.752325 (E_RNA) where: Base-Base interactions energy: -216.199 where: short stacking energy: -92.772 Base-Backbone interact. energy: -0.301 local terms energy: -102.252326 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -18.849 flat angles C4'-P-C4' energy: -24.862 flat angles P-C4'-P energy: -16.073 tors. eta vs tors. theta energy: -18.254 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 752 Temperature: 1.250000 Total energy: -324.808498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.808498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.077608 (E_RNA) where: Base-Base interactions energy: -223.109 where: short stacking energy: -87.000 Base-Backbone interact. energy: -0.978 local terms energy: -100.991260 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -19.809 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: -15.266 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 752 Temperature: 1.300000 Total energy: -287.621543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.621543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.583765 (E_RNA) where: Base-Base interactions energy: -192.031 where: short stacking energy: -82.649 Base-Backbone interact. energy: -0.670 local terms energy: -96.231371 where: bonds (distance) C4'-P energy: -17.619 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -25.725 flat angles P-C4'-P energy: -12.885 tors. eta vs tors. theta energy: -12.933 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 752 Temperature: 1.350000 Total energy: -265.593545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.593545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.171368 (E_RNA) where: Base-Base interactions energy: -205.120 where: short stacking energy: -89.021 Base-Backbone interact. energy: -0.289 local terms energy: -67.342095 where: bonds (distance) C4'-P energy: -11.145 bonds (distance) P-C4' energy: -15.054 flat angles C4'-P-C4' energy: -17.928 flat angles P-C4'-P energy: -12.414 tors. eta vs tors. theta energy: -10.801 Dist. restrs. and SS energy: 6.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.580 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 753 Temperature: 0.900000 Total energy: -411.514569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.514569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.796693 (E_RNA) where: Base-Base interactions energy: -286.164 where: short stacking energy: -120.975 Base-Backbone interact. energy: -2.416 local terms energy: -123.216488 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -28.811 flat angles C4'-P-C4' energy: -26.150 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -25.872 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 753 Temperature: 0.950000 Total energy: -381.517998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.517998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.675752 (E_RNA) where: Base-Base interactions energy: -266.892 where: short stacking energy: -122.503 Base-Backbone interact. energy: -0.187 local terms energy: -114.596577 where: bonds (distance) C4'-P energy: -25.289 bonds (distance) P-C4' energy: -23.869 flat angles C4'-P-C4' energy: -26.097 flat angles P-C4'-P energy: -15.555 tors. eta vs tors. theta energy: -23.787 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 753 Temperature: 1.000000 Total energy: -387.089016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.089016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.160266 (E_RNA) where: Base-Base interactions energy: -267.043 where: short stacking energy: -111.754 Base-Backbone interact. energy: -1.608 local terms energy: -119.234843 where: bonds (distance) C4'-P energy: -21.695 bonds (distance) P-C4' energy: -23.034 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -15.523 tors. eta vs tors. theta energy: -28.873 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.726 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 753 Temperature: 1.050000 Total energy: -361.846267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.846267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.411021 (E_RNA) where: Base-Base interactions energy: -248.831 where: short stacking energy: -102.762 Base-Backbone interact. energy: -0.581 local terms energy: -112.998296 where: bonds (distance) C4'-P energy: -24.299 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -19.067 flat angles P-C4'-P energy: -17.130 tors. eta vs tors. theta energy: -26.614 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 753 Temperature: 1.100000 Total energy: -371.157808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.157808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.259849 (E_RNA) where: Base-Base interactions energy: -267.934 where: short stacking energy: -105.960 Base-Backbone interact. energy: 1.413 local terms energy: -104.738616 where: bonds (distance) C4'-P energy: -26.228 bonds (distance) P-C4' energy: -19.366 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -11.771 tors. eta vs tors. theta energy: -18.670 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 753 Temperature: 1.150000 Total energy: -348.586135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.586135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.837299 (E_RNA) where: Base-Base interactions energy: -242.326 where: short stacking energy: -101.979 Base-Backbone interact. energy: -1.048 local terms energy: -105.462581 where: bonds (distance) C4'-P energy: -19.378 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -7.073 tors. eta vs tors. theta energy: -23.792 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 753 Temperature: 1.200000 Total energy: -335.548475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.548475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.649055 (E_RNA) where: Base-Base interactions energy: -235.683 where: short stacking energy: -103.344 Base-Backbone interact. energy: -0.899 local terms energy: -99.066751 where: bonds (distance) C4'-P energy: -19.062 bonds (distance) P-C4' energy: -19.624 flat angles C4'-P-C4' energy: -25.937 flat angles P-C4'-P energy: -12.710 tors. eta vs tors. theta energy: -21.733 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 753 Temperature: 1.250000 Total energy: -290.192419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.192419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.732943 (E_RNA) where: Base-Base interactions energy: -200.063 where: short stacking energy: -71.029 Base-Backbone interact. energy: -0.313 local terms energy: -90.401781 where: bonds (distance) C4'-P energy: -21.103 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -17.813 flat angles P-C4'-P energy: -12.071 tors. eta vs tors. theta energy: -17.401 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 753 Temperature: 1.300000 Total energy: -324.744271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.744271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.876499 (E_RNA) where: Base-Base interactions energy: -224.965 where: short stacking energy: -90.966 Base-Backbone interact. energy: -0.982 local terms energy: -98.929876 where: bonds (distance) C4'-P energy: -13.474 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -24.124 flat angles P-C4'-P energy: -17.356 tors. eta vs tors. theta energy: -17.792 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 753 Temperature: 1.350000 Total energy: -257.873375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.873375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.275322 (E_RNA) where: Base-Base interactions energy: -170.219 where: short stacking energy: -67.488 Base-Backbone interact. energy: -0.118 local terms energy: -93.938471 where: bonds (distance) C4'-P energy: -19.642 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -20.644 flat angles P-C4'-P energy: -9.113 tors. eta vs tors. theta energy: -18.746 Dist. restrs. and SS energy: 6.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 754 Temperature: 0.900000 Total energy: -403.993368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.993368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.996438 (E_RNA) where: Base-Base interactions energy: -286.066 where: short stacking energy: -113.060 Base-Backbone interact. energy: -1.884 local terms energy: -116.046629 where: bonds (distance) C4'-P energy: -18.822 bonds (distance) P-C4' energy: -23.879 flat angles C4'-P-C4' energy: -26.189 flat angles P-C4'-P energy: -20.214 tors. eta vs tors. theta energy: -26.943 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 754 Temperature: 0.950000 Total energy: -376.610758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.610758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.724155 (E_RNA) where: Base-Base interactions energy: -254.739 where: short stacking energy: -110.546 Base-Backbone interact. energy: -0.343 local terms energy: -121.641664 where: bonds (distance) C4'-P energy: -20.188 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -17.048 tors. eta vs tors. theta energy: -27.496 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 754 Temperature: 1.000000 Total energy: -400.129792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.129792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.256194 (E_RNA) where: Base-Base interactions energy: -272.075 where: short stacking energy: -119.325 Base-Backbone interact. energy: -1.827 local terms energy: -126.354822 where: bonds (distance) C4'-P energy: -24.394 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -26.227 flat angles P-C4'-P energy: -17.895 tors. eta vs tors. theta energy: -31.074 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 754 Temperature: 1.050000 Total energy: -373.940741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.940741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.135606 (E_RNA) where: Base-Base interactions energy: -260.186 where: short stacking energy: -106.577 Base-Backbone interact. energy: -0.939 local terms energy: -113.011052 where: bonds (distance) C4'-P energy: -26.809 bonds (distance) P-C4' energy: -25.710 flat angles C4'-P-C4' energy: -19.064 flat angles P-C4'-P energy: -16.286 tors. eta vs tors. theta energy: -25.142 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 754 Temperature: 1.100000 Total energy: -368.999597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.999597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.221059 (E_RNA) where: Base-Base interactions energy: -262.243 where: short stacking energy: -102.941 Base-Backbone interact. energy: -1.123 local terms energy: -106.140432 where: bonds (distance) C4'-P energy: -18.904 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -21.637 flat angles P-C4'-P energy: -15.960 tors. eta vs tors. theta energy: -22.766 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 754 Temperature: 1.150000 Total energy: -354.373557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.373557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.430971 (E_RNA) where: Base-Base interactions energy: -236.746 where: short stacking energy: -99.949 Base-Backbone interact. energy: -0.941 local terms energy: -116.743908 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -24.883 flat angles C4'-P-C4' energy: -23.039 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -23.736 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 754 Temperature: 1.200000 Total energy: -323.843500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.843500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.046666 (E_RNA) where: Base-Base interactions energy: -231.111 where: short stacking energy: -95.771 Base-Backbone interact. energy: -0.268 local terms energy: -92.668121 where: bonds (distance) C4'-P energy: -14.790 bonds (distance) P-C4' energy: -21.987 flat angles C4'-P-C4' energy: -23.380 flat angles P-C4'-P energy: -12.432 tors. eta vs tors. theta energy: -20.080 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 754 Temperature: 1.250000 Total energy: -287.587283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.587283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.865273 (E_RNA) where: Base-Base interactions energy: -196.804 where: short stacking energy: -75.381 Base-Backbone interact. energy: -0.746 local terms energy: -90.315154 where: bonds (distance) C4'-P energy: -16.813 bonds (distance) P-C4' energy: -21.985 flat angles C4'-P-C4' energy: -21.352 flat angles P-C4'-P energy: -13.412 tors. eta vs tors. theta energy: -16.754 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 754 Temperature: 1.300000 Total energy: -317.663955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.663955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.736264 (E_RNA) where: Base-Base interactions energy: -220.375 where: short stacking energy: -85.128 Base-Backbone interact. energy: -1.708 local terms energy: -95.653087 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -14.964 flat angles C4'-P-C4' energy: -26.467 flat angles P-C4'-P energy: -11.572 tors. eta vs tors. theta energy: -22.162 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 754 Temperature: 1.350000 Total energy: -272.935239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.935239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.350414 (E_RNA) where: Base-Base interactions energy: -197.647 where: short stacking energy: -83.838 Base-Backbone interact. energy: -0.803 local terms energy: -81.900058 where: bonds (distance) C4'-P energy: -20.121 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -16.399 flat angles P-C4'-P energy: -6.762 tors. eta vs tors. theta energy: -14.616 Dist. restrs. and SS energy: 7.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 755 Temperature: 0.900000 Total energy: -424.472178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.472178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.521389 (E_RNA) where: Base-Base interactions energy: -293.083 where: short stacking energy: -128.759 Base-Backbone interact. energy: -1.514 local terms energy: -129.924937 where: bonds (distance) C4'-P energy: -26.050 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -28.000 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -29.636 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 755 Temperature: 0.950000 Total energy: -407.663862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.663862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.050192 (E_RNA) where: Base-Base interactions energy: -275.627 where: short stacking energy: -120.156 Base-Backbone interact. energy: -1.124 local terms energy: -131.476649 where: bonds (distance) C4'-P energy: -28.372 bonds (distance) P-C4' energy: -20.775 flat angles C4'-P-C4' energy: -27.961 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -31.337 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 755 Temperature: 1.000000 Total energy: -374.570894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.570894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.686757 (E_RNA) where: Base-Base interactions energy: -256.614 where: short stacking energy: -112.132 Base-Backbone interact. energy: -0.003 local terms energy: -118.070163 where: bonds (distance) C4'-P energy: -22.146 bonds (distance) P-C4' energy: -24.102 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -16.164 tors. eta vs tors. theta energy: -26.555 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 755 Temperature: 1.050000 Total energy: -382.122303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.122303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.316357 (E_RNA) where: Base-Base interactions energy: -269.321 where: short stacking energy: -105.941 Base-Backbone interact. energy: -1.738 local terms energy: -111.257064 where: bonds (distance) C4'-P energy: -15.604 bonds (distance) P-C4' energy: -30.060 flat angles C4'-P-C4' energy: -25.879 flat angles P-C4'-P energy: -15.009 tors. eta vs tors. theta energy: -24.705 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 755 Temperature: 1.100000 Total energy: -353.410808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.410808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.674290 (E_RNA) where: Base-Base interactions energy: -245.604 where: short stacking energy: -97.508 Base-Backbone interact. energy: -0.384 local terms energy: -107.686127 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -27.236 flat angles C4'-P-C4' energy: -26.629 flat angles P-C4'-P energy: -7.121 tors. eta vs tors. theta energy: -24.729 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 755 Temperature: 1.150000 Total energy: -314.072150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.072150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.409901 (E_RNA) where: Base-Base interactions energy: -222.299 where: short stacking energy: -96.033 Base-Backbone interact. energy: 0.364 local terms energy: -92.475063 where: bonds (distance) C4'-P energy: -18.783 bonds (distance) P-C4' energy: -18.694 flat angles C4'-P-C4' energy: -19.605 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -18.130 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 755 Temperature: 1.200000 Total energy: -349.521577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.521577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.637647 (E_RNA) where: Base-Base interactions energy: -241.237 where: short stacking energy: -98.394 Base-Backbone interact. energy: -1.280 local terms energy: -107.120758 where: bonds (distance) C4'-P energy: -18.668 bonds (distance) P-C4' energy: -22.139 flat angles C4'-P-C4' energy: -26.621 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -22.501 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 755 Temperature: 1.250000 Total energy: -290.504153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.504153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.664327 (E_RNA) where: Base-Base interactions energy: -214.285 where: short stacking energy: -85.791 Base-Backbone interact. energy: -1.130 local terms energy: -75.248969 where: bonds (distance) C4'-P energy: -16.890 bonds (distance) P-C4' energy: -17.414 flat angles C4'-P-C4' energy: -17.317 flat angles P-C4'-P energy: -8.732 tors. eta vs tors. theta energy: -14.896 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 755 Temperature: 1.300000 Total energy: -284.686776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.686776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.593344 (E_RNA) where: Base-Base interactions energy: -189.918 where: short stacking energy: -80.805 Base-Backbone interact. energy: -0.150 local terms energy: -96.724850 where: bonds (distance) C4'-P energy: -18.254 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -24.599 flat angles P-C4'-P energy: -12.739 tors. eta vs tors. theta energy: -17.436 Dist. restrs. and SS energy: 1.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 755 Temperature: 1.350000 Total energy: -272.237927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.237927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.140370 (E_RNA) where: Base-Base interactions energy: -191.918 where: short stacking energy: -79.735 Base-Backbone interact. energy: -0.651 local terms energy: -83.953453 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -20.627 flat angles P-C4'-P energy: -7.360 tors. eta vs tors. theta energy: -11.744 Dist. restrs. and SS energy: 3.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 756 Temperature: 0.900000 Total energy: -407.326548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.326548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.336843 (E_RNA) where: Base-Base interactions energy: -284.019 where: short stacking energy: -121.580 Base-Backbone interact. energy: -0.636 local terms energy: -122.682082 where: bonds (distance) C4'-P energy: -26.518 bonds (distance) P-C4' energy: -18.610 flat angles C4'-P-C4' energy: -27.267 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -32.238 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 756 Temperature: 0.950000 Total energy: -402.962520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.962520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.082703 (E_RNA) where: Base-Base interactions energy: -281.905 where: short stacking energy: -122.975 Base-Backbone interact. energy: -1.418 local terms energy: -119.760117 where: bonds (distance) C4'-P energy: -25.491 bonds (distance) P-C4' energy: -26.596 flat angles C4'-P-C4' energy: -27.773 flat angles P-C4'-P energy: -10.862 tors. eta vs tors. theta energy: -29.039 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 756 Temperature: 1.000000 Total energy: -392.449637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.449637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.851526 (E_RNA) where: Base-Base interactions energy: -283.932 where: short stacking energy: -118.877 Base-Backbone interact. energy: -1.952 local terms energy: -107.211765 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -18.472 flat angles C4'-P-C4' energy: -25.728 flat angles P-C4'-P energy: -14.680 tors. eta vs tors. theta energy: -25.254 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 756 Temperature: 1.050000 Total energy: -365.553368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.553368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.706757 (E_RNA) where: Base-Base interactions energy: -239.123 where: short stacking energy: -106.985 Base-Backbone interact. energy: -0.183 local terms energy: -126.401146 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -26.000 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -25.560 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 756 Temperature: 1.100000 Total energy: -314.480547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.480547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.535921 (E_RNA) where: Base-Base interactions energy: -226.371 where: short stacking energy: -86.269 Base-Backbone interact. energy: 0.443 local terms energy: -88.608584 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -22.248 flat angles C4'-P-C4' energy: -22.575 flat angles P-C4'-P energy: -10.332 tors. eta vs tors. theta energy: -10.308 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 756 Temperature: 1.150000 Total energy: -329.976090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.976090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.191289 (E_RNA) where: Base-Base interactions energy: -231.625 where: short stacking energy: -83.273 Base-Backbone interact. energy: -0.601 local terms energy: -97.964588 where: bonds (distance) C4'-P energy: -27.060 bonds (distance) P-C4' energy: -21.518 flat angles C4'-P-C4' energy: -22.810 flat angles P-C4'-P energy: -10.570 tors. eta vs tors. theta energy: -16.006 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 756 Temperature: 1.200000 Total energy: -347.641821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.641821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.933311 (E_RNA) where: Base-Base interactions energy: -237.993 where: short stacking energy: -95.289 Base-Backbone interact. energy: -1.060 local terms energy: -108.880857 where: bonds (distance) C4'-P energy: -20.142 bonds (distance) P-C4' energy: -21.888 flat angles C4'-P-C4' energy: -26.457 flat angles P-C4'-P energy: -16.546 tors. eta vs tors. theta energy: -23.847 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 756 Temperature: 1.250000 Total energy: -303.433723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.433723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.563133 (E_RNA) where: Base-Base interactions energy: -214.706 where: short stacking energy: -90.482 Base-Backbone interact. energy: -1.107 local terms energy: -87.750168 where: bonds (distance) C4'-P energy: -18.862 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -16.899 flat angles P-C4'-P energy: -14.554 tors. eta vs tors. theta energy: -11.148 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 756 Temperature: 1.300000 Total energy: -267.222429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.222429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.327948 (E_RNA) where: Base-Base interactions energy: -183.990 where: short stacking energy: -73.530 Base-Backbone interact. energy: -1.203 local terms energy: -91.135104 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -23.767 flat angles C4'-P-C4' energy: -14.110 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -12.304 Dist. restrs. and SS energy: 9.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 756 Temperature: 1.350000 Total energy: -286.834261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.834261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.358668 (E_RNA) where: Base-Base interactions energy: -200.294 where: short stacking energy: -81.313 Base-Backbone interact. energy: -0.089 local terms energy: -86.975635 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -20.863 flat angles C4'-P-C4' energy: -11.917 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -12.168 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 757 Temperature: 0.900000 Total energy: -411.888287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.888287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.909265 (E_RNA) where: Base-Base interactions energy: -280.712 where: short stacking energy: -117.811 Base-Backbone interact. energy: -1.040 local terms energy: -130.526404 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -29.272 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -15.264 tors. eta vs tors. theta energy: -28.980 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 757 Temperature: 0.950000 Total energy: -387.130626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.130626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.291509 (E_RNA) where: Base-Base interactions energy: -277.002 where: short stacking energy: -108.538 Base-Backbone interact. energy: -2.734 local terms energy: -107.555944 where: bonds (distance) C4'-P energy: -25.156 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -21.546 flat angles P-C4'-P energy: -12.911 tors. eta vs tors. theta energy: -25.345 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 757 Temperature: 1.000000 Total energy: -404.290316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.290316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.416309 (E_RNA) where: Base-Base interactions energy: -279.708 where: short stacking energy: -115.877 Base-Backbone interact. energy: -1.998 local terms energy: -122.710154 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -28.161 flat angles P-C4'-P energy: -18.573 tors. eta vs tors. theta energy: -29.290 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 757 Temperature: 1.050000 Total energy: -357.275409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.275409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.324218 (E_RNA) where: Base-Base interactions energy: -237.057 where: short stacking energy: -106.203 Base-Backbone interact. energy: -0.388 local terms energy: -119.879125 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -21.414 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -26.815 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 757 Temperature: 1.100000 Total energy: -366.258529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.258529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.519545 (E_RNA) where: Base-Base interactions energy: -257.051 where: short stacking energy: -108.590 Base-Backbone interact. energy: 0.071 local terms energy: -109.539036 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -26.533 flat angles P-C4'-P energy: -11.059 tors. eta vs tors. theta energy: -21.173 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 757 Temperature: 1.150000 Total energy: -364.322635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.322635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.528171 (E_RNA) where: Base-Base interactions energy: -249.103 where: short stacking energy: -111.173 Base-Backbone interact. energy: -0.917 local terms energy: -114.508249 where: bonds (distance) C4'-P energy: -26.633 bonds (distance) P-C4' energy: -19.137 flat angles C4'-P-C4' energy: -23.744 flat angles P-C4'-P energy: -17.212 tors. eta vs tors. theta energy: -27.782 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 757 Temperature: 1.200000 Total energy: -341.056611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.056611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.056611 (E_RNA) where: Base-Base interactions energy: -247.868 where: short stacking energy: -98.978 Base-Backbone interact. energy: 1.410 local terms energy: -94.598314 where: bonds (distance) C4'-P energy: -15.229 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -17.505 flat angles P-C4'-P energy: -16.626 tors. eta vs tors. theta energy: -21.033 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 757 Temperature: 1.250000 Total energy: -277.377742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.377742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.878215 (E_RNA) where: Base-Base interactions energy: -193.698 where: short stacking energy: -81.579 Base-Backbone interact. energy: -1.339 local terms energy: -89.595200 where: bonds (distance) C4'-P energy: -20.527 bonds (distance) P-C4' energy: -23.826 flat angles C4'-P-C4' energy: -18.327 flat angles P-C4'-P energy: -11.208 tors. eta vs tors. theta energy: -15.707 Dist. restrs. and SS energy: 6.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.754 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 757 Temperature: 1.300000 Total energy: -297.778106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.778106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.303159 (E_RNA) where: Base-Base interactions energy: -197.022 where: short stacking energy: -76.470 Base-Backbone interact. energy: -0.420 local terms energy: -100.861327 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -19.061 flat angles P-C4'-P energy: -13.373 tors. eta vs tors. theta energy: -20.030 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 757 Temperature: 1.350000 Total energy: -296.277997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.277997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.433981 (E_RNA) where: Base-Base interactions energy: -214.096 where: short stacking energy: -79.469 Base-Backbone interact. energy: -0.465 local terms energy: -85.673681 where: bonds (distance) C4'-P energy: -10.510 bonds (distance) P-C4' energy: -23.051 flat angles C4'-P-C4' energy: -21.295 flat angles P-C4'-P energy: -13.964 tors. eta vs tors. theta energy: -16.854 Dist. restrs. and SS energy: 3.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.801 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 758 Temperature: 0.900000 Total energy: -405.211948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.211948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.345496 (E_RNA) where: Base-Base interactions energy: -283.148 where: short stacking energy: -122.537 Base-Backbone interact. energy: 0.951 local terms energy: -123.149322 where: bonds (distance) C4'-P energy: -25.789 bonds (distance) P-C4' energy: -22.805 flat angles C4'-P-C4' energy: -21.095 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -30.507 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 758 Temperature: 0.950000 Total energy: -394.810545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.810545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.358404 (E_RNA) where: Base-Base interactions energy: -274.700 where: short stacking energy: -107.041 Base-Backbone interact. energy: -0.953 local terms energy: -119.704599 where: bonds (distance) C4'-P energy: -24.585 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -24.592 flat angles P-C4'-P energy: -17.663 tors. eta vs tors. theta energy: -26.520 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 758 Temperature: 1.000000 Total energy: -379.770098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.770098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.899768 (E_RNA) where: Base-Base interactions energy: -257.553 where: short stacking energy: -119.240 Base-Backbone interact. energy: -0.060 local terms energy: -122.286573 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -27.620 flat angles C4'-P-C4' energy: -24.429 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -24.603 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 758 Temperature: 1.050000 Total energy: -394.371435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.371435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.594186 (E_RNA) where: Base-Base interactions energy: -276.724 where: short stacking energy: -112.835 Base-Backbone interact. energy: -1.000 local terms energy: -116.870327 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -24.395 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -28.022 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 758 Temperature: 1.100000 Total energy: -346.919439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.919439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.978109 (E_RNA) where: Base-Base interactions energy: -256.616 where: short stacking energy: -102.029 Base-Backbone interact. energy: -0.189 local terms energy: -90.172980 where: bonds (distance) C4'-P energy: -12.582 bonds (distance) P-C4' energy: -18.203 flat angles C4'-P-C4' energy: -23.920 flat angles P-C4'-P energy: -13.686 tors. eta vs tors. theta energy: -21.782 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 758 Temperature: 1.150000 Total energy: -368.624156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.624156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.712305 (E_RNA) where: Base-Base interactions energy: -251.785 where: short stacking energy: -108.044 Base-Backbone interact. energy: -2.136 local terms energy: -114.791568 where: bonds (distance) C4'-P energy: -11.889 bonds (distance) P-C4' energy: -29.132 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -24.738 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 758 Temperature: 1.200000 Total energy: -342.419215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.419215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.660055 (E_RNA) where: Base-Base interactions energy: -235.912 where: short stacking energy: -95.395 Base-Backbone interact. energy: -0.452 local terms energy: -106.296255 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -23.103 flat angles P-C4'-P energy: -18.297 tors. eta vs tors. theta energy: -17.124 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 758 Temperature: 1.250000 Total energy: -282.047834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.047834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.885776 (E_RNA) where: Base-Base interactions energy: -194.079 where: short stacking energy: -83.100 Base-Backbone interact. energy: -1.536 local terms energy: -96.226409 where: bonds (distance) C4'-P energy: -24.544 bonds (distance) P-C4' energy: -19.519 flat angles C4'-P-C4' energy: -21.976 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -11.955 Dist. restrs. and SS energy: 8.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.956 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 758 Temperature: 1.300000 Total energy: -302.384356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.384356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.592709 (E_RNA) where: Base-Base interactions energy: -207.357 where: short stacking energy: -76.802 Base-Backbone interact. energy: -0.349 local terms energy: -94.886917 where: bonds (distance) C4'-P energy: -16.593 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -25.210 flat angles P-C4'-P energy: -10.742 tors. eta vs tors. theta energy: -17.105 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 758 Temperature: 1.350000 Total energy: -297.470142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.470142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.676028 (E_RNA) where: Base-Base interactions energy: -202.387 where: short stacking energy: -69.548 Base-Backbone interact. energy: -0.654 local terms energy: -95.397645 where: bonds (distance) C4'-P energy: -19.273 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -23.537 flat angles P-C4'-P energy: -14.602 tors. eta vs tors. theta energy: -12.004 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.763 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 759 Temperature: 0.900000 Total energy: -407.977964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.977964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.193519 (E_RNA) where: Base-Base interactions energy: -277.137 where: short stacking energy: -120.487 Base-Backbone interact. energy: -1.134 local terms energy: -130.497238 where: bonds (distance) C4'-P energy: -27.648 bonds (distance) P-C4' energy: -28.345 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -14.858 tors. eta vs tors. theta energy: -32.597 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.574 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 759 Temperature: 0.950000 Total energy: -389.441231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.441231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.620431 (E_RNA) where: Base-Base interactions energy: -271.199 where: short stacking energy: -115.155 Base-Backbone interact. energy: -1.318 local terms energy: -117.104002 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -17.725 flat angles P-C4'-P energy: -18.351 tors. eta vs tors. theta energy: -28.427 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 759 Temperature: 1.000000 Total energy: -367.877767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.877767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.061177 (E_RNA) where: Base-Base interactions energy: -246.620 where: short stacking energy: -110.236 Base-Backbone interact. energy: -0.158 local terms energy: -121.282829 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -25.874 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -25.718 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 759 Temperature: 1.050000 Total energy: -386.039377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.039377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.171366 (E_RNA) where: Base-Base interactions energy: -271.542 where: short stacking energy: -107.454 Base-Backbone interact. energy: -1.709 local terms energy: -112.921262 where: bonds (distance) C4'-P energy: -21.670 bonds (distance) P-C4' energy: -24.596 flat angles C4'-P-C4' energy: -20.466 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: -28.921 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 759 Temperature: 1.100000 Total energy: -335.494423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.494423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.949763 (E_RNA) where: Base-Base interactions energy: -232.699 where: short stacking energy: -101.757 Base-Backbone interact. energy: 0.038 local terms energy: -103.289188 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -14.336 tors. eta vs tors. theta energy: -15.829 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 759 Temperature: 1.150000 Total energy: -339.208752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.208752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.294882 (E_RNA) where: Base-Base interactions energy: -230.842 where: short stacking energy: -97.869 Base-Backbone interact. energy: -1.211 local terms energy: -107.242153 where: bonds (distance) C4'-P energy: -28.795 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -24.114 flat angles P-C4'-P energy: -10.095 tors. eta vs tors. theta energy: -18.771 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 759 Temperature: 1.200000 Total energy: -348.645581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.645581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.680673 (E_RNA) where: Base-Base interactions energy: -251.272 where: short stacking energy: -105.508 Base-Backbone interact. energy: -0.603 local terms energy: -97.106044 where: bonds (distance) C4'-P energy: -18.647 bonds (distance) P-C4' energy: -15.967 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -12.701 tors. eta vs tors. theta energy: -22.710 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 759 Temperature: 1.250000 Total energy: -299.317382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.317382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.560741 (E_RNA) where: Base-Base interactions energy: -213.656 where: short stacking energy: -80.814 Base-Backbone interact. energy: -0.847 local terms energy: -85.057587 where: bonds (distance) C4'-P energy: -14.163 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -22.264 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -10.756 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 759 Temperature: 1.300000 Total energy: -261.629319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.629319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.036286 (E_RNA) where: Base-Base interactions energy: -181.737 where: short stacking energy: -65.486 Base-Backbone interact. energy: -1.089 local terms energy: -86.135647 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -17.673 flat angles C4'-P-C4' energy: -21.175 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -8.512 Dist. restrs. and SS energy: 6.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.926 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 759 Temperature: 1.350000 Total energy: -307.667036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.667036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.820221 (E_RNA) where: Base-Base interactions energy: -223.430 where: short stacking energy: -86.767 Base-Backbone interact. energy: 5.187 local terms energy: -91.297421 where: bonds (distance) C4'-P energy: -16.101 bonds (distance) P-C4' energy: -21.189 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -9.394 tors. eta vs tors. theta energy: -16.189 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.721 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 760 Temperature: 0.900000 Total energy: -412.442565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.442565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.617906 (E_RNA) where: Base-Base interactions energy: -288.663 where: short stacking energy: -112.090 Base-Backbone interact. energy: -1.166 local terms energy: -122.789078 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -30.089 flat angles C4'-P-C4' energy: -25.468 flat angles P-C4'-P energy: -11.462 tors. eta vs tors. theta energy: -28.050 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 760 Temperature: 0.950000 Total energy: -402.812180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.812180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.895519 (E_RNA) where: Base-Base interactions energy: -278.797 where: short stacking energy: -120.360 Base-Backbone interact. energy: -1.101 local terms energy: -123.853272 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -27.793 flat angles P-C4'-P energy: -16.750 tors. eta vs tors. theta energy: -29.110 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.856 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 760 Temperature: 1.000000 Total energy: -375.088211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.088211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.242075 (E_RNA) where: Base-Base interactions energy: -274.780 where: short stacking energy: -111.496 Base-Backbone interact. energy: -3.155 local terms energy: -97.307580 where: bonds (distance) C4'-P energy: -22.423 bonds (distance) P-C4' energy: -18.165 flat angles C4'-P-C4' energy: -17.990 flat angles P-C4'-P energy: -17.797 tors. eta vs tors. theta energy: -20.932 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 760 Temperature: 1.050000 Total energy: -375.231652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.231652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.297660 (E_RNA) where: Base-Base interactions energy: -253.236 where: short stacking energy: -107.955 Base-Backbone interact. energy: -0.116 local terms energy: -121.946156 where: bonds (distance) C4'-P energy: -29.071 bonds (distance) P-C4' energy: -19.754 flat angles C4'-P-C4' energy: -26.290 flat angles P-C4'-P energy: -17.832 tors. eta vs tors. theta energy: -29.000 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 760 Temperature: 1.100000 Total energy: -362.808951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.808951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.942079 (E_RNA) where: Base-Base interactions energy: -249.199 where: short stacking energy: -92.041 Base-Backbone interact. energy: -0.659 local terms energy: -113.083929 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -26.263 flat angles P-C4'-P energy: -13.739 tors. eta vs tors. theta energy: -24.176 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 760 Temperature: 1.150000 Total energy: -332.319153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.319153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.519951 (E_RNA) where: Base-Base interactions energy: -232.183 where: short stacking energy: -94.528 Base-Backbone interact. energy: -0.854 local terms energy: -99.483075 where: bonds (distance) C4'-P energy: -22.896 bonds (distance) P-C4' energy: -25.174 flat angles C4'-P-C4' energy: -23.147 flat angles P-C4'-P energy: -11.137 tors. eta vs tors. theta energy: -17.129 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 760 Temperature: 1.200000 Total energy: -326.570470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.570470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.819433 (E_RNA) where: Base-Base interactions energy: -225.999 where: short stacking energy: -97.639 Base-Backbone interact. energy: 1.053 local terms energy: -101.873946 where: bonds (distance) C4'-P energy: -17.179 bonds (distance) P-C4' energy: -27.548 flat angles C4'-P-C4' energy: -24.284 flat angles P-C4'-P energy: -13.768 tors. eta vs tors. theta energy: -19.096 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 760 Temperature: 1.250000 Total energy: -359.977270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.977270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.182025 (E_RNA) where: Base-Base interactions energy: -245.041 where: short stacking energy: -100.162 Base-Backbone interact. energy: -0.691 local terms energy: -114.450281 where: bonds (distance) C4'-P energy: -18.332 bonds (distance) P-C4' energy: -21.646 flat angles C4'-P-C4' energy: -26.946 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -25.891 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 760 Temperature: 1.300000 Total energy: -302.835045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.835045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.966641 (E_RNA) where: Base-Base interactions energy: -216.078 where: short stacking energy: -87.249 Base-Backbone interact. energy: -0.703 local terms energy: -87.618754 where: bonds (distance) C4'-P energy: -17.083 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -18.088 flat angles P-C4'-P energy: -9.322 tors. eta vs tors. theta energy: -18.084 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.433 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 760 Temperature: 1.350000 Total energy: -256.046567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.046567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.583877 (E_RNA) where: Base-Base interactions energy: -183.222 where: short stacking energy: -73.414 Base-Backbone interact. energy: -0.998 local terms energy: -79.659170 where: bonds (distance) C4'-P energy: -16.268 bonds (distance) P-C4' energy: -17.201 flat angles C4'-P-C4' energy: -19.965 flat angles P-C4'-P energy: -11.727 tors. eta vs tors. theta energy: -14.499 Dist. restrs. and SS energy: 5.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.295 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 761 Temperature: 0.900000 Total energy: -392.731068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.731068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.989132 (E_RNA) where: Base-Base interactions energy: -277.240 where: short stacking energy: -112.120 Base-Backbone interact. energy: 0.495 local terms energy: -116.244222 where: bonds (distance) C4'-P energy: -28.455 bonds (distance) P-C4' energy: -21.434 flat angles C4'-P-C4' energy: -22.772 flat angles P-C4'-P energy: -18.386 tors. eta vs tors. theta energy: -25.198 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 761 Temperature: 0.950000 Total energy: -411.601415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.601415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.662924 (E_RNA) where: Base-Base interactions energy: -289.638 where: short stacking energy: -119.738 Base-Backbone interact. energy: 0.842 local terms energy: -122.892351 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -25.811 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -31.196 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 761 Temperature: 1.000000 Total energy: -405.036039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.036039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.256812 (E_RNA) where: Base-Base interactions energy: -279.482 where: short stacking energy: -109.891 Base-Backbone interact. energy: -0.929 local terms energy: -124.846372 where: bonds (distance) C4'-P energy: -28.894 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -28.392 flat angles P-C4'-P energy: -13.692 tors. eta vs tors. theta energy: -25.177 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 761 Temperature: 1.050000 Total energy: -380.279051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.279051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.621027 (E_RNA) where: Base-Base interactions energy: -256.974 where: short stacking energy: -105.564 Base-Backbone interact. energy: -0.967 local terms energy: -122.679983 where: bonds (distance) C4'-P energy: -21.649 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -28.557 flat angles P-C4'-P energy: -15.577 tors. eta vs tors. theta energy: -28.417 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 761 Temperature: 1.100000 Total energy: -360.258729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.258729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.610841 (E_RNA) where: Base-Base interactions energy: -245.344 where: short stacking energy: -104.063 Base-Backbone interact. energy: -0.340 local terms energy: -114.926693 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -23.679 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -25.813 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 761 Temperature: 1.150000 Total energy: -321.997490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.997490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.190223 (E_RNA) where: Base-Base interactions energy: -223.767 where: short stacking energy: -90.978 Base-Backbone interact. energy: -1.116 local terms energy: -97.306968 where: bonds (distance) C4'-P energy: -23.760 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -22.187 flat angles P-C4'-P energy: -10.821 tors. eta vs tors. theta energy: -13.290 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 761 Temperature: 1.200000 Total energy: -331.086908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.086908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.577005 (E_RNA) where: Base-Base interactions energy: -231.974 where: short stacking energy: -99.496 Base-Backbone interact. energy: 5.161 local terms energy: -104.763900 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -22.017 flat angles C4'-P-C4' energy: -27.125 flat angles P-C4'-P energy: -14.268 tors. eta vs tors. theta energy: -17.707 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 761 Temperature: 1.250000 Total energy: -315.419164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.419164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.020464 (E_RNA) where: Base-Base interactions energy: -223.264 where: short stacking energy: -96.271 Base-Backbone interact. energy: -0.614 local terms energy: -92.915804 where: bonds (distance) C4'-P energy: -18.366 bonds (distance) P-C4' energy: -20.873 flat angles C4'-P-C4' energy: -17.846 flat angles P-C4'-P energy: -11.220 tors. eta vs tors. theta energy: -24.611 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.774 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 761 Temperature: 1.300000 Total energy: -333.253138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.253138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.489574 (E_RNA) where: Base-Base interactions energy: -235.199 where: short stacking energy: -93.306 Base-Backbone interact. energy: 0.496 local terms energy: -98.785802 where: bonds (distance) C4'-P energy: -18.190 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -20.391 flat angles P-C4'-P energy: -10.348 tors. eta vs tors. theta energy: -24.343 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 761 Temperature: 1.350000 Total energy: -257.694074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.694074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.244124 (E_RNA) where: Base-Base interactions energy: -186.846 where: short stacking energy: -69.407 Base-Backbone interact. energy: -0.681 local terms energy: -80.865029 where: bonds (distance) C4'-P energy: -19.632 bonds (distance) P-C4' energy: -20.916 flat angles C4'-P-C4' energy: -19.734 flat angles P-C4'-P energy: -7.802 tors. eta vs tors. theta energy: -12.781 Dist. restrs. and SS energy: 9.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.149 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 762 Temperature: 0.900000 Total energy: -409.594447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.594447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.630364 (E_RNA) where: Base-Base interactions energy: -282.687 where: short stacking energy: -123.656 Base-Backbone interact. energy: -1.627 local terms energy: -126.362556 where: bonds (distance) C4'-P energy: -23.628 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -26.737 flat angles P-C4'-P energy: -16.425 tors. eta vs tors. theta energy: -30.717 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.046 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 762 Temperature: 0.950000 Total energy: -397.296204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.296204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.297976 (E_RNA) where: Base-Base interactions energy: -270.934 where: short stacking energy: -108.528 Base-Backbone interact. energy: -1.241 local terms energy: -125.122986 where: bonds (distance) C4'-P energy: -30.798 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -25.967 flat angles P-C4'-P energy: -12.112 tors. eta vs tors. theta energy: -29.442 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 762 Temperature: 1.000000 Total energy: -395.944352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.944352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.988494 (E_RNA) where: Base-Base interactions energy: -276.358 where: short stacking energy: -114.134 Base-Backbone interact. energy: -2.106 local terms energy: -117.524112 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -25.167 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -21.635 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 762 Temperature: 1.050000 Total energy: -366.593675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.593675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.729084 (E_RNA) where: Base-Base interactions energy: -250.065 where: short stacking energy: -100.236 Base-Backbone interact. energy: -0.481 local terms energy: -116.182985 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -24.798 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -13.891 tors. eta vs tors. theta energy: -24.717 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 762 Temperature: 1.100000 Total energy: -320.210273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.210273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.408947 (E_RNA) where: Base-Base interactions energy: -225.959 where: short stacking energy: -92.546 Base-Backbone interact. energy: 1.955 local terms energy: -96.405910 where: bonds (distance) C4'-P energy: -19.019 bonds (distance) P-C4' energy: -18.276 flat angles C4'-P-C4' energy: -25.552 flat angles P-C4'-P energy: -14.870 tors. eta vs tors. theta energy: -18.690 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 762 Temperature: 1.150000 Total energy: -332.481623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.481623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.514301 (E_RNA) where: Base-Base interactions energy: -232.250 where: short stacking energy: -99.714 Base-Backbone interact. energy: -0.525 local terms energy: -99.739598 where: bonds (distance) C4'-P energy: -26.232 bonds (distance) P-C4' energy: -17.407 flat angles C4'-P-C4' energy: -21.106 flat angles P-C4'-P energy: -15.762 tors. eta vs tors. theta energy: -19.232 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 762 Temperature: 1.200000 Total energy: -324.956549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.956549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.152221 (E_RNA) where: Base-Base interactions energy: -223.787 where: short stacking energy: -98.792 Base-Backbone interact. energy: -0.382 local terms energy: -101.677605 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -19.979 flat angles C4'-P-C4' energy: -23.830 flat angles P-C4'-P energy: -17.986 tors. eta vs tors. theta energy: -19.656 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.695 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 762 Temperature: 1.250000 Total energy: -315.670840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.670840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.793593 (E_RNA) where: Base-Base interactions energy: -219.424 where: short stacking energy: -80.279 Base-Backbone interact. energy: -1.383 local terms energy: -94.986746 where: bonds (distance) C4'-P energy: -18.388 bonds (distance) P-C4' energy: -23.541 flat angles C4'-P-C4' energy: -21.320 flat angles P-C4'-P energy: -16.585 tors. eta vs tors. theta energy: -15.153 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 762 Temperature: 1.300000 Total energy: -331.996507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.996507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.137810 (E_RNA) where: Base-Base interactions energy: -239.771 where: short stacking energy: -95.936 Base-Backbone interact. energy: -1.613 local terms energy: -90.754496 where: bonds (distance) C4'-P energy: -14.973 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -25.093 flat angles P-C4'-P energy: -1.945 tors. eta vs tors. theta energy: -25.935 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 762 Temperature: 1.350000 Total energy: -265.645330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.645330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.661088 (E_RNA) where: Base-Base interactions energy: -185.916 where: short stacking energy: -82.577 Base-Backbone interact. energy: -0.629 local terms energy: -89.116266 where: bonds (distance) C4'-P energy: -21.741 bonds (distance) P-C4' energy: -18.859 flat angles C4'-P-C4' energy: -20.300 flat angles P-C4'-P energy: -15.473 tors. eta vs tors. theta energy: -12.744 Dist. restrs. and SS energy: 10.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 763 Temperature: 0.900000 Total energy: -397.216581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.216581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.492880 (E_RNA) where: Base-Base interactions energy: -271.919 where: short stacking energy: -122.595 Base-Backbone interact. energy: -1.424 local terms energy: -124.149717 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -24.379 flat angles C4'-P-C4' energy: -28.828 flat angles P-C4'-P energy: -17.773 tors. eta vs tors. theta energy: -29.012 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 763 Temperature: 0.950000 Total energy: -412.177975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.177975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.271025 (E_RNA) where: Base-Base interactions energy: -290.205 where: short stacking energy: -123.739 Base-Backbone interact. energy: -2.203 local terms energy: -119.862973 where: bonds (distance) C4'-P energy: -26.381 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -27.082 flat angles P-C4'-P energy: -12.741 tors. eta vs tors. theta energy: -29.152 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 763 Temperature: 1.000000 Total energy: -408.579652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.579652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.583807 (E_RNA) where: Base-Base interactions energy: -282.109 where: short stacking energy: -110.738 Base-Backbone interact. energy: -1.893 local terms energy: -124.582156 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -29.838 flat angles C4'-P-C4' energy: -18.955 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -29.710 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 763 Temperature: 1.050000 Total energy: -366.836297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.836297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.074840 (E_RNA) where: Base-Base interactions energy: -245.784 where: short stacking energy: -93.373 Base-Backbone interact. energy: 2.441 local terms energy: -123.731575 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -26.986 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -26.137 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 763 Temperature: 1.100000 Total energy: -349.809397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.809397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.085988 (E_RNA) where: Base-Base interactions energy: -232.397 where: short stacking energy: -103.921 Base-Backbone interact. energy: -0.787 local terms energy: -116.901965 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -27.574 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -24.290 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 763 Temperature: 1.150000 Total energy: -332.986960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.986960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.088947 (E_RNA) where: Base-Base interactions energy: -225.425 where: short stacking energy: -86.108 Base-Backbone interact. energy: -0.884 local terms energy: -106.779903 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -11.489 tors. eta vs tors. theta energy: -22.699 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 763 Temperature: 1.200000 Total energy: -326.717561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.717561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.834853 (E_RNA) where: Base-Base interactions energy: -226.175 where: short stacking energy: -88.659 Base-Backbone interact. energy: -0.070 local terms energy: -100.589920 where: bonds (distance) C4'-P energy: -19.242 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -18.405 flat angles P-C4'-P energy: -15.605 tors. eta vs tors. theta energy: -18.797 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 763 Temperature: 1.250000 Total energy: -345.961213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.961213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.228592 (E_RNA) where: Base-Base interactions energy: -252.560 where: short stacking energy: -101.577 Base-Backbone interact. energy: -1.500 local terms energy: -92.167951 where: bonds (distance) C4'-P energy: -19.107 bonds (distance) P-C4' energy: -16.623 flat angles C4'-P-C4' energy: -18.743 flat angles P-C4'-P energy: -14.518 tors. eta vs tors. theta energy: -23.178 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 763 Temperature: 1.300000 Total energy: -323.556185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.556185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.803910 (E_RNA) where: Base-Base interactions energy: -220.185 where: short stacking energy: -90.870 Base-Backbone interact. energy: 0.132 local terms energy: -103.750881 where: bonds (distance) C4'-P energy: -25.023 bonds (distance) P-C4' energy: -19.454 flat angles C4'-P-C4' energy: -21.067 flat angles P-C4'-P energy: -17.989 tors. eta vs tors. theta energy: -20.217 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 763 Temperature: 1.350000 Total energy: -240.543935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.543935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.841971 (E_RNA) where: Base-Base interactions energy: -164.570 where: short stacking energy: -67.249 Base-Backbone interact. energy: -0.119 local terms energy: -85.984389 where: bonds (distance) C4'-P energy: -18.496 bonds (distance) P-C4' energy: -22.498 flat angles C4'-P-C4' energy: -20.620 flat angles P-C4'-P energy: -10.721 tors. eta vs tors. theta energy: -13.649 Dist. restrs. and SS energy: 7.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.832 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 764 Temperature: 0.900000 Total energy: -416.378252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.378252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.446721 (E_RNA) where: Base-Base interactions energy: -289.546 where: short stacking energy: -119.245 Base-Backbone interact. energy: -1.509 local terms energy: -125.391748 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -19.772 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: -31.693 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 764 Temperature: 0.950000 Total energy: -385.811806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.811806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.010191 (E_RNA) where: Base-Base interactions energy: -268.671 where: short stacking energy: -110.157 Base-Backbone interact. energy: -1.129 local terms energy: -116.210993 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -30.228 flat angles C4'-P-C4' energy: -25.692 flat angles P-C4'-P energy: -8.612 tors. eta vs tors. theta energy: -28.032 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 764 Temperature: 1.000000 Total energy: -400.226560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.226560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.320953 (E_RNA) where: Base-Base interactions energy: -270.417 where: short stacking energy: -104.671 Base-Backbone interact. energy: -1.024 local terms energy: -128.880159 where: bonds (distance) C4'-P energy: -22.660 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -24.925 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -29.907 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 764 Temperature: 1.050000 Total energy: -381.710359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.710359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.749191 (E_RNA) where: Base-Base interactions energy: -263.764 where: short stacking energy: -109.092 Base-Backbone interact. energy: -0.783 local terms energy: -117.202457 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -19.683 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -15.843 tors. eta vs tors. theta energy: -26.995 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 764 Temperature: 1.100000 Total energy: -327.570347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.570347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.799236 (E_RNA) where: Base-Base interactions energy: -213.518 where: short stacking energy: -91.014 Base-Backbone interact. energy: -0.828 local terms energy: -113.452788 where: bonds (distance) C4'-P energy: -25.235 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -21.061 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: -22.285 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 764 Temperature: 1.150000 Total energy: -339.660937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.660937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.824691 (E_RNA) where: Base-Base interactions energy: -235.185 where: short stacking energy: -93.176 Base-Backbone interact. energy: -1.240 local terms energy: -103.399603 where: bonds (distance) C4'-P energy: -18.043 bonds (distance) P-C4' energy: -29.414 flat angles C4'-P-C4' energy: -22.147 flat angles P-C4'-P energy: -12.737 tors. eta vs tors. theta energy: -21.059 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 764 Temperature: 1.200000 Total energy: -341.872669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.872669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.982487 (E_RNA) where: Base-Base interactions energy: -229.831 where: short stacking energy: -91.504 Base-Backbone interact. energy: -1.284 local terms energy: -110.867322 where: bonds (distance) C4'-P energy: -24.605 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -25.766 flat angles P-C4'-P energy: -18.445 tors. eta vs tors. theta energy: -21.719 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 764 Temperature: 1.250000 Total energy: -332.664891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.664891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.760009 (E_RNA) where: Base-Base interactions energy: -221.134 where: short stacking energy: -85.610 Base-Backbone interact. energy: -0.379 local terms energy: -111.428005 where: bonds (distance) C4'-P energy: -21.153 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -24.600 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -22.883 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 764 Temperature: 1.300000 Total energy: -294.072226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.072226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.213174 (E_RNA) where: Base-Base interactions energy: -205.134 where: short stacking energy: -76.980 Base-Backbone interact. energy: 0.834 local terms energy: -90.106236 where: bonds (distance) C4'-P energy: -18.950 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -12.111 flat angles P-C4'-P energy: -12.140 tors. eta vs tors. theta energy: -19.809 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 764 Temperature: 1.350000 Total energy: -278.041931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.041931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.832373 (E_RNA) where: Base-Base interactions energy: -188.116 where: short stacking energy: -80.445 Base-Backbone interact. energy: -0.658 local terms energy: -99.445482 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -24.085 flat angles P-C4'-P energy: -10.420 tors. eta vs tors. theta energy: -14.173 Dist. restrs. and SS energy: 8.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.388 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 765 Temperature: 0.900000 Total energy: -423.758214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.758214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.842261 (E_RNA) where: Base-Base interactions energy: -299.454 where: short stacking energy: -127.273 Base-Backbone interact. energy: -1.719 local terms energy: -122.669338 where: bonds (distance) C4'-P energy: -29.746 bonds (distance) P-C4' energy: -19.570 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -14.238 tors. eta vs tors. theta energy: -31.655 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 765 Temperature: 0.950000 Total energy: -406.590002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.590002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.672366 (E_RNA) where: Base-Base interactions energy: -286.457 where: short stacking energy: -121.575 Base-Backbone interact. energy: -1.562 local terms energy: -118.653316 where: bonds (distance) C4'-P energy: -21.520 bonds (distance) P-C4' energy: -23.051 flat angles C4'-P-C4' energy: -26.610 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -30.155 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 765 Temperature: 1.000000 Total energy: -380.890001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.890001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.277052 (E_RNA) where: Base-Base interactions energy: -266.933 where: short stacking energy: -116.159 Base-Backbone interact. energy: -0.359 local terms energy: -113.984480 where: bonds (distance) C4'-P energy: -20.556 bonds (distance) P-C4' energy: -22.967 flat angles C4'-P-C4' energy: -22.378 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -29.814 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 765 Temperature: 1.050000 Total energy: -346.896629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.896629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.278206 (E_RNA) where: Base-Base interactions energy: -235.236 where: short stacking energy: -101.252 Base-Backbone interact. energy: -1.157 local terms energy: -110.884276 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -23.731 flat angles C4'-P-C4' energy: -23.072 flat angles P-C4'-P energy: -14.939 tors. eta vs tors. theta energy: -27.045 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 765 Temperature: 1.100000 Total energy: -322.943406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.943406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.960994 (E_RNA) where: Base-Base interactions energy: -215.596 where: short stacking energy: -83.027 Base-Backbone interact. energy: -0.199 local terms energy: -107.166145 where: bonds (distance) C4'-P energy: -21.843 bonds (distance) P-C4' energy: -23.167 flat angles C4'-P-C4' energy: -24.075 flat angles P-C4'-P energy: -16.917 tors. eta vs tors. theta energy: -21.165 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 765 Temperature: 1.150000 Total energy: -355.694464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.694464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.932046 (E_RNA) where: Base-Base interactions energy: -252.579 where: short stacking energy: -102.009 Base-Backbone interact. energy: -1.699 local terms energy: -101.653833 where: bonds (distance) C4'-P energy: -27.258 bonds (distance) P-C4' energy: -25.009 flat angles C4'-P-C4' energy: -16.286 flat angles P-C4'-P energy: -14.930 tors. eta vs tors. theta energy: -18.170 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 765 Temperature: 1.200000 Total energy: -333.304701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.304701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.037894 (E_RNA) where: Base-Base interactions energy: -228.722 where: short stacking energy: -105.656 Base-Backbone interact. energy: 0.673 local terms energy: -105.988401 where: bonds (distance) C4'-P energy: -17.347 bonds (distance) P-C4' energy: -22.979 flat angles C4'-P-C4' energy: -24.817 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: -24.334 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 765 Temperature: 1.250000 Total energy: -336.666857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.666857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.684450 (E_RNA) where: Base-Base interactions energy: -231.630 where: short stacking energy: -93.703 Base-Backbone interact. energy: -0.199 local terms energy: -104.856207 where: bonds (distance) C4'-P energy: -22.863 bonds (distance) P-C4' energy: -17.897 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: -22.328 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 765 Temperature: 1.300000 Total energy: -287.766777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.766777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.860611 (E_RNA) where: Base-Base interactions energy: -206.043 where: short stacking energy: -79.691 Base-Backbone interact. energy: 0.540 local terms energy: -82.357699 where: bonds (distance) C4'-P energy: -14.326 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -19.531 flat angles P-C4'-P energy: -8.226 tors. eta vs tors. theta energy: -15.253 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 765 Temperature: 1.350000 Total energy: -288.515331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.515331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.313883 (E_RNA) where: Base-Base interactions energy: -189.089 where: short stacking energy: -70.159 Base-Backbone interact. energy: -0.684 local terms energy: -106.516151 where: bonds (distance) C4'-P energy: -18.031 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -20.805 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -22.222 Dist. restrs. and SS energy: 6.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.975 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 766 Temperature: 0.900000 Total energy: -429.949904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.949904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.998802 (E_RNA) where: Base-Base interactions energy: -297.522 where: short stacking energy: -124.023 Base-Backbone interact. energy: -2.493 local terms energy: -129.984748 where: bonds (distance) C4'-P energy: -26.609 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -28.488 flat angles P-C4'-P energy: -16.856 tors. eta vs tors. theta energy: -30.957 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 766 Temperature: 0.950000 Total energy: -410.315508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.315508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.469864 (E_RNA) where: Base-Base interactions energy: -286.855 where: short stacking energy: -127.370 Base-Backbone interact. energy: -1.784 local terms energy: -121.831130 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -24.738 flat angles P-C4'-P energy: -15.343 tors. eta vs tors. theta energy: -30.093 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 766 Temperature: 1.000000 Total energy: -392.065820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.065820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.125307 (E_RNA) where: Base-Base interactions energy: -269.561 where: short stacking energy: -111.338 Base-Backbone interact. energy: -0.917 local terms energy: -122.404373 where: bonds (distance) C4'-P energy: -26.046 bonds (distance) P-C4' energy: -20.336 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -26.576 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.757 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 766 Temperature: 1.050000 Total energy: -385.890047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.890047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.007835 (E_RNA) where: Base-Base interactions energy: -259.951 where: short stacking energy: -107.849 Base-Backbone interact. energy: -1.084 local terms energy: -124.972771 where: bonds (distance) C4'-P energy: -26.100 bonds (distance) P-C4' energy: -26.195 flat angles C4'-P-C4' energy: -26.217 flat angles P-C4'-P energy: -14.392 tors. eta vs tors. theta energy: -32.069 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 766 Temperature: 1.100000 Total energy: -386.123067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.123067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.168155 (E_RNA) where: Base-Base interactions energy: -269.574 where: short stacking energy: -109.668 Base-Backbone interact. energy: -1.143 local terms energy: -115.451700 where: bonds (distance) C4'-P energy: -21.785 bonds (distance) P-C4' energy: -26.076 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -14.388 tors. eta vs tors. theta energy: -24.317 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 766 Temperature: 1.150000 Total energy: -300.651109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.651109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.993647 (E_RNA) where: Base-Base interactions energy: -210.772 where: short stacking energy: -84.848 Base-Backbone interact. energy: 0.277 local terms energy: -90.499002 where: bonds (distance) C4'-P energy: -13.519 bonds (distance) P-C4' energy: -28.816 flat angles C4'-P-C4' energy: -20.746 flat angles P-C4'-P energy: -14.301 tors. eta vs tors. theta energy: -13.117 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 766 Temperature: 1.200000 Total energy: -339.542088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.542088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.868111 (E_RNA) where: Base-Base interactions energy: -239.328 where: short stacking energy: -101.185 Base-Backbone interact. energy: 0.390 local terms energy: -100.930221 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -21.382 flat angles C4'-P-C4' energy: -25.862 flat angles P-C4'-P energy: -14.031 tors. eta vs tors. theta energy: -17.315 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 766 Temperature: 1.250000 Total energy: -309.774801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.774801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.017644 (E_RNA) where: Base-Base interactions energy: -216.879 where: short stacking energy: -84.413 Base-Backbone interact. energy: -0.080 local terms energy: -93.058394 where: bonds (distance) C4'-P energy: -16.851 bonds (distance) P-C4' energy: -19.991 flat angles C4'-P-C4' energy: -19.072 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -17.749 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 766 Temperature: 1.300000 Total energy: -279.132085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.132085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.189996 (E_RNA) where: Base-Base interactions energy: -182.896 where: short stacking energy: -75.685 Base-Backbone interact. energy: -0.403 local terms energy: -103.112832 where: bonds (distance) C4'-P energy: -19.877 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -22.203 flat angles P-C4'-P energy: -18.704 tors. eta vs tors. theta energy: -16.546 Dist. restrs. and SS energy: 6.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.222 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 766 Temperature: 1.350000 Total energy: -292.223602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.223602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.387512 (E_RNA) where: Base-Base interactions energy: -206.783 where: short stacking energy: -80.136 Base-Backbone interact. energy: -0.712 local terms energy: -84.892732 where: bonds (distance) C4'-P energy: -19.964 bonds (distance) P-C4' energy: -28.257 flat angles C4'-P-C4' energy: -16.306 flat angles P-C4'-P energy: -7.600 tors. eta vs tors. theta energy: -12.765 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 767 Temperature: 0.900000 Total energy: -397.219571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.219571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.219571 (E_RNA) where: Base-Base interactions energy: -286.379 where: short stacking energy: -115.650 Base-Backbone interact. energy: -1.598 local terms energy: -109.977045 where: bonds (distance) C4'-P energy: -21.232 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -23.109 flat angles P-C4'-P energy: -13.398 tors. eta vs tors. theta energy: -25.488 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.735 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 767 Temperature: 0.950000 Total energy: -376.805322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.805322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.851210 (E_RNA) where: Base-Base interactions energy: -265.743 where: short stacking energy: -107.443 Base-Backbone interact. energy: -2.080 local terms energy: -109.028812 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -21.494 flat angles C4'-P-C4' energy: -21.946 flat angles P-C4'-P energy: -13.666 tors. eta vs tors. theta energy: -24.230 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 767 Temperature: 1.000000 Total energy: -415.602663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.602663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.771983 (E_RNA) where: Base-Base interactions energy: -293.242 where: short stacking energy: -134.407 Base-Backbone interact. energy: -2.025 local terms energy: -120.504775 where: bonds (distance) C4'-P energy: -23.786 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -23.112 flat angles P-C4'-P energy: -15.253 tors. eta vs tors. theta energy: -34.048 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 767 Temperature: 1.050000 Total energy: -369.925861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.925861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.948513 (E_RNA) where: Base-Base interactions energy: -264.857 where: short stacking energy: -111.590 Base-Backbone interact. energy: -1.074 local terms energy: -104.017933 where: bonds (distance) C4'-P energy: -20.621 bonds (distance) P-C4' energy: -19.207 flat angles C4'-P-C4' energy: -22.096 flat angles P-C4'-P energy: -15.748 tors. eta vs tors. theta energy: -26.346 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 767 Temperature: 1.100000 Total energy: -375.275030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.275030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.330985 (E_RNA) where: Base-Base interactions energy: -253.924 where: short stacking energy: -101.592 Base-Backbone interact. energy: -0.902 local terms energy: -120.505409 where: bonds (distance) C4'-P energy: -23.260 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -22.245 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -28.051 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 767 Temperature: 1.150000 Total energy: -337.224417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.224417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.533588 (E_RNA) where: Base-Base interactions energy: -221.321 where: short stacking energy: -92.507 Base-Backbone interact. energy: 0.330 local terms energy: -117.278279 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -23.287 flat angles C4'-P-C4' energy: -23.915 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -23.361 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.736 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 767 Temperature: 1.200000 Total energy: -325.509005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.509005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.509005 (E_RNA) where: Base-Base interactions energy: -216.145 where: short stacking energy: -82.906 Base-Backbone interact. energy: -0.230 local terms energy: -109.133711 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -24.612 flat angles P-C4'-P energy: -16.302 tors. eta vs tors. theta energy: -20.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 767 Temperature: 1.250000 Total energy: -296.228119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.228119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.099988 (E_RNA) where: Base-Base interactions energy: -208.029 where: short stacking energy: -87.810 Base-Backbone interact. energy: 0.238 local terms energy: -97.199274 where: bonds (distance) C4'-P energy: -20.391 bonds (distance) P-C4' energy: -18.907 flat angles C4'-P-C4' energy: -23.873 flat angles P-C4'-P energy: -13.127 tors. eta vs tors. theta energy: -20.902 Dist. restrs. and SS energy: 7.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.890 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 767 Temperature: 1.300000 Total energy: -303.053594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.053594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.244668 (E_RNA) where: Base-Base interactions energy: -218.127 where: short stacking energy: -86.541 Base-Backbone interact. energy: 0.100 local terms energy: -85.217771 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -18.179 flat angles P-C4'-P energy: -8.478 tors. eta vs tors. theta energy: -14.455 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 767 Temperature: 1.350000 Total energy: -298.608744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.608744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.713354 (E_RNA) where: Base-Base interactions energy: -218.131 where: short stacking energy: -85.157 Base-Backbone interact. energy: 1.012 local terms energy: -82.888466 where: bonds (distance) C4'-P energy: -19.838 bonds (distance) P-C4' energy: -20.551 flat angles C4'-P-C4' energy: -16.776 flat angles P-C4'-P energy: -11.055 tors. eta vs tors. theta energy: -14.668 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.294 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 768 Temperature: 0.900000 Total energy: -399.406725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.406725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.408121 (E_RNA) where: Base-Base interactions energy: -269.330 where: short stacking energy: -108.093 Base-Backbone interact. energy: -1.185 local terms energy: -128.893457 where: bonds (distance) C4'-P energy: -30.300 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -27.326 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -25.551 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 768 Temperature: 0.950000 Total energy: -387.266577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.266577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.622094 (E_RNA) where: Base-Base interactions energy: -284.648 where: short stacking energy: -114.517 Base-Backbone interact. energy: 2.078 local terms energy: -105.052075 where: bonds (distance) C4'-P energy: -16.461 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -26.103 flat angles P-C4'-P energy: -13.059 tors. eta vs tors. theta energy: -22.680 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 768 Temperature: 1.000000 Total energy: -408.839202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.839202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.261269 (E_RNA) where: Base-Base interactions energy: -289.293 where: short stacking energy: -118.616 Base-Backbone interact. energy: -2.012 local terms energy: -117.955818 where: bonds (distance) C4'-P energy: -26.497 bonds (distance) P-C4' energy: -26.784 flat angles C4'-P-C4' energy: -22.607 flat angles P-C4'-P energy: -15.975 tors. eta vs tors. theta energy: -26.093 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 768 Temperature: 1.050000 Total energy: -379.830056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.830056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.944017 (E_RNA) where: Base-Base interactions energy: -259.343 where: short stacking energy: -107.771 Base-Backbone interact. energy: -0.318 local terms energy: -120.282153 where: bonds (distance) C4'-P energy: -18.584 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -27.262 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -25.105 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 768 Temperature: 1.100000 Total energy: -346.287196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.287196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.472085 (E_RNA) where: Base-Base interactions energy: -244.024 where: short stacking energy: -109.556 Base-Backbone interact. energy: -0.223 local terms energy: -103.550466 where: bonds (distance) C4'-P energy: -27.354 bonds (distance) P-C4' energy: -17.299 flat angles C4'-P-C4' energy: -24.779 flat angles P-C4'-P energy: -11.331 tors. eta vs tors. theta energy: -22.788 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.326 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 768 Temperature: 1.150000 Total energy: -352.463936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.463936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.739626 (E_RNA) where: Base-Base interactions energy: -242.826 where: short stacking energy: -99.623 Base-Backbone interact. energy: -0.696 local terms energy: -109.217498 where: bonds (distance) C4'-P energy: -21.963 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -23.164 flat angles P-C4'-P energy: -16.444 tors. eta vs tors. theta energy: -22.797 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 768 Temperature: 1.200000 Total energy: -302.220128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.220128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.238045 (E_RNA) where: Base-Base interactions energy: -202.275 where: short stacking energy: -84.259 Base-Backbone interact. energy: -1.864 local terms energy: -106.637307 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -22.780 flat angles C4'-P-C4' energy: -21.600 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: -21.089 Dist. restrs. and SS energy: 7.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.539 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 768 Temperature: 1.250000 Total energy: -313.883460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.883460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.059351 (E_RNA) where: Base-Base interactions energy: -217.800 where: short stacking energy: -85.516 Base-Backbone interact. energy: 1.068 local terms energy: -97.485942 where: bonds (distance) C4'-P energy: -16.251 bonds (distance) P-C4' energy: -14.731 flat angles C4'-P-C4' energy: -23.484 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -23.766 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 768 Temperature: 1.300000 Total energy: -310.115270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.115270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.343489 (E_RNA) where: Base-Base interactions energy: -217.154 where: short stacking energy: -86.757 Base-Backbone interact. energy: 0.309 local terms energy: -93.499090 where: bonds (distance) C4'-P energy: -23.454 bonds (distance) P-C4' energy: -18.449 flat angles C4'-P-C4' energy: -20.447 flat angles P-C4'-P energy: -15.306 tors. eta vs tors. theta energy: -15.843 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 768 Temperature: 1.350000 Total energy: -302.532783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.532783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.901687 (E_RNA) where: Base-Base interactions energy: -205.528 where: short stacking energy: -74.661 Base-Backbone interact. energy: -1.096 local terms energy: -96.277434 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -21.953 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: -10.589 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 769 Temperature: 0.900000 Total energy: -393.403234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.403234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.585943 (E_RNA) where: Base-Base interactions energy: -274.511 where: short stacking energy: -110.547 Base-Backbone interact. energy: -1.759 local terms energy: -118.461296 where: bonds (distance) C4'-P energy: -25.247 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -20.659 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -25.708 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.145 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 769 Temperature: 0.950000 Total energy: -417.137913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.137913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.204604 (E_RNA) where: Base-Base interactions energy: -292.915 where: short stacking energy: -120.951 Base-Backbone interact. energy: -0.056 local terms energy: -124.234190 where: bonds (distance) C4'-P energy: -27.006 bonds (distance) P-C4' energy: -29.775 flat angles C4'-P-C4' energy: -20.105 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -28.641 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 769 Temperature: 1.000000 Total energy: -393.616024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.616024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.687609 (E_RNA) where: Base-Base interactions energy: -271.853 where: short stacking energy: -112.185 Base-Backbone interact. energy: -1.505 local terms energy: -120.329802 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -31.686 flat angles C4'-P-C4' energy: -20.533 flat angles P-C4'-P energy: -16.097 tors. eta vs tors. theta energy: -26.686 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 769 Temperature: 1.050000 Total energy: -347.930002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.930002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.228692 (E_RNA) where: Base-Base interactions energy: -234.070 where: short stacking energy: -98.260 Base-Backbone interact. energy: -0.269 local terms energy: -115.000763 where: bonds (distance) C4'-P energy: -23.716 bonds (distance) P-C4' energy: -29.289 flat angles C4'-P-C4' energy: -22.894 flat angles P-C4'-P energy: -16.238 tors. eta vs tors. theta energy: -22.863 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.111 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 769 Temperature: 1.100000 Total energy: -366.997677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.997677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.293784 (E_RNA) where: Base-Base interactions energy: -249.258 where: short stacking energy: -101.812 Base-Backbone interact. energy: -1.790 local terms energy: -116.246352 where: bonds (distance) C4'-P energy: -16.288 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -25.962 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 769 Temperature: 1.150000 Total energy: -366.648971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.648971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.828595 (E_RNA) where: Base-Base interactions energy: -246.157 where: short stacking energy: -111.442 Base-Backbone interact. energy: -1.404 local terms energy: -119.267819 where: bonds (distance) C4'-P energy: -25.421 bonds (distance) P-C4' energy: -19.660 flat angles C4'-P-C4' energy: -26.952 flat angles P-C4'-P energy: -15.286 tors. eta vs tors. theta energy: -31.949 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 769 Temperature: 1.200000 Total energy: -279.536867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.536867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.510191 (E_RNA) where: Base-Base interactions energy: -195.731 where: short stacking energy: -76.152 Base-Backbone interact. energy: 2.844 local terms energy: -94.794702 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -19.119 flat angles C4'-P-C4' energy: -19.636 flat angles P-C4'-P energy: -18.056 tors. eta vs tors. theta energy: -11.363 Dist. restrs. and SS energy: 6.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.171 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 769 Temperature: 1.250000 Total energy: -303.232521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.232521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.555566 (E_RNA) where: Base-Base interactions energy: -208.237 where: short stacking energy: -84.905 Base-Backbone interact. energy: -0.391 local terms energy: -94.927477 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -20.278 flat angles P-C4'-P energy: -6.555 tors. eta vs tors. theta energy: -18.910 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 769 Temperature: 1.300000 Total energy: -299.311403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.311403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.526643 (E_RNA) where: Base-Base interactions energy: -200.452 where: short stacking energy: -76.906 Base-Backbone interact. energy: -0.453 local terms energy: -98.621539 where: bonds (distance) C4'-P energy: -17.702 bonds (distance) P-C4' energy: -22.466 flat angles C4'-P-C4' energy: -23.068 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -16.389 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 769 Temperature: 1.350000 Total energy: -298.470125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.470125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.045726 (E_RNA) where: Base-Base interactions energy: -208.433 where: short stacking energy: -83.930 Base-Backbone interact. energy: -0.137 local terms energy: -90.475771 where: bonds (distance) C4'-P energy: -22.121 bonds (distance) P-C4' energy: -16.290 flat angles C4'-P-C4' energy: -23.969 flat angles P-C4'-P energy: -12.387 tors. eta vs tors. theta energy: -15.709 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 770 Temperature: 0.900000 Total energy: -425.529977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.529977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.679472 (E_RNA) where: Base-Base interactions energy: -292.479 where: short stacking energy: -128.485 Base-Backbone interact. energy: -0.377 local terms energy: -132.823226 where: bonds (distance) C4'-P energy: -25.495 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -32.756 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 770 Temperature: 0.950000 Total energy: -400.805005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.805005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.925662 (E_RNA) where: Base-Base interactions energy: -276.472 where: short stacking energy: -118.661 Base-Backbone interact. energy: -0.299 local terms energy: -124.154985 where: bonds (distance) C4'-P energy: -25.280 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -25.346 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -28.659 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 770 Temperature: 1.000000 Total energy: -391.726637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.726637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.800951 (E_RNA) where: Base-Base interactions energy: -273.305 where: short stacking energy: -107.012 Base-Backbone interact. energy: -0.679 local terms energy: -117.816304 where: bonds (distance) C4'-P energy: -25.913 bonds (distance) P-C4' energy: -24.684 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -14.691 tors. eta vs tors. theta energy: -23.719 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 770 Temperature: 1.050000 Total energy: -358.578898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.578898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.672261 (E_RNA) where: Base-Base interactions energy: -237.241 where: short stacking energy: -102.049 Base-Backbone interact. energy: -0.146 local terms energy: -123.559407 where: bonds (distance) C4'-P energy: -23.082 bonds (distance) P-C4' energy: -28.662 flat angles C4'-P-C4' energy: -25.800 flat angles P-C4'-P energy: -19.027 tors. eta vs tors. theta energy: -26.988 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.274 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 770 Temperature: 1.100000 Total energy: -355.986696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.986696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.127524 (E_RNA) where: Base-Base interactions energy: -242.398 where: short stacking energy: -103.251 Base-Backbone interact. energy: -0.489 local terms energy: -113.240867 where: bonds (distance) C4'-P energy: -21.454 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -27.391 flat angles P-C4'-P energy: -16.963 tors. eta vs tors. theta energy: -23.528 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 770 Temperature: 1.150000 Total energy: -365.487140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.487140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.517380 (E_RNA) where: Base-Base interactions energy: -258.149 where: short stacking energy: -105.215 Base-Backbone interact. energy: -2.573 local terms energy: -104.795836 where: bonds (distance) C4'-P energy: -20.303 bonds (distance) P-C4' energy: -14.945 flat angles C4'-P-C4' energy: -19.977 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -27.050 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 770 Temperature: 1.200000 Total energy: -320.280941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.280941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.401788 (E_RNA) where: Base-Base interactions energy: -230.644 where: short stacking energy: -90.250 Base-Backbone interact. energy: 1.007 local terms energy: -91.132120 where: bonds (distance) C4'-P energy: -15.076 bonds (distance) P-C4' energy: -21.368 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -13.463 tors. eta vs tors. theta energy: -13.155 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 770 Temperature: 1.250000 Total energy: -296.662570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.662570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.035334 (E_RNA) where: Base-Base interactions energy: -214.089 where: short stacking energy: -88.030 Base-Backbone interact. energy: -0.973 local terms energy: -91.222897 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -17.023 flat angles C4'-P-C4' energy: -22.652 flat angles P-C4'-P energy: -16.865 tors. eta vs tors. theta energy: -12.787 Dist. restrs. and SS energy: 7.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.249 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 770 Temperature: 1.300000 Total energy: -288.118411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.118411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.304394 (E_RNA) where: Base-Base interactions energy: -204.849 where: short stacking energy: -83.194 Base-Backbone interact. energy: 0.045 local terms energy: -83.500246 where: bonds (distance) C4'-P energy: -16.613 bonds (distance) P-C4' energy: -13.912 flat angles C4'-P-C4' energy: -20.771 flat angles P-C4'-P energy: -15.285 tors. eta vs tors. theta energy: -16.920 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 770 Temperature: 1.350000 Total energy: -295.018607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.018607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.818119 (E_RNA) where: Base-Base interactions energy: -203.536 where: short stacking energy: -76.170 Base-Backbone interact. energy: -0.549 local terms energy: -91.733686 where: bonds (distance) C4'-P energy: -17.815 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -21.894 flat angles P-C4'-P energy: -11.232 tors. eta vs tors. theta energy: -16.018 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 771 Temperature: 0.900000 Total energy: -413.635159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.635159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.746132 (E_RNA) where: Base-Base interactions energy: -298.450 where: short stacking energy: -137.217 Base-Backbone interact. energy: -3.699 local terms energy: -111.596587 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -21.471 flat angles C4'-P-C4' energy: -23.722 flat angles P-C4'-P energy: -16.165 tors. eta vs tors. theta energy: -29.800 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 771 Temperature: 0.950000 Total energy: -397.567902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.567902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.863781 (E_RNA) where: Base-Base interactions energy: -275.178 where: short stacking energy: -112.861 Base-Backbone interact. energy: -1.139 local terms energy: -121.547319 where: bonds (distance) C4'-P energy: -28.716 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -25.351 flat angles P-C4'-P energy: -17.481 tors. eta vs tors. theta energy: -24.265 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 771 Temperature: 1.000000 Total energy: -397.030092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.030092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.350865 (E_RNA) where: Base-Base interactions energy: -270.646 where: short stacking energy: -118.273 Base-Backbone interact. energy: -1.191 local terms energy: -125.576418 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -25.816 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -27.492 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 771 Temperature: 1.050000 Total energy: -373.957054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.957054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.107987 (E_RNA) where: Base-Base interactions energy: -255.817 where: short stacking energy: -114.521 Base-Backbone interact. energy: -0.239 local terms energy: -119.015575 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -21.556 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -26.541 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.964 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 771 Temperature: 1.100000 Total energy: -372.053820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.053820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.357037 (E_RNA) where: Base-Base interactions energy: -255.306 where: short stacking energy: -112.821 Base-Backbone interact. energy: -1.176 local terms energy: -115.874812 where: bonds (distance) C4'-P energy: -25.442 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -22.869 flat angles P-C4'-P energy: -17.862 tors. eta vs tors. theta energy: -26.393 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 771 Temperature: 1.150000 Total energy: -325.907015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.907015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.150753 (E_RNA) where: Base-Base interactions energy: -229.158 where: short stacking energy: -90.259 Base-Backbone interact. energy: -0.189 local terms energy: -96.804093 where: bonds (distance) C4'-P energy: -22.805 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -24.847 flat angles P-C4'-P energy: -7.283 tors. eta vs tors. theta energy: -17.699 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 771 Temperature: 1.200000 Total energy: -365.201344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.201344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.278343 (E_RNA) where: Base-Base interactions energy: -255.836 where: short stacking energy: -108.331 Base-Backbone interact. energy: -0.811 local terms energy: -108.631778 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -22.149 flat angles C4'-P-C4' energy: -23.323 flat angles P-C4'-P energy: -14.462 tors. eta vs tors. theta energy: -23.725 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 771 Temperature: 1.250000 Total energy: -302.302510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.302510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.269801 (E_RNA) where: Base-Base interactions energy: -211.318 where: short stacking energy: -88.984 Base-Backbone interact. energy: -0.517 local terms energy: -98.508187 where: bonds (distance) C4'-P energy: -20.388 bonds (distance) P-C4' energy: -20.279 flat angles C4'-P-C4' energy: -25.904 flat angles P-C4'-P energy: -14.093 tors. eta vs tors. theta energy: -17.844 Dist. restrs. and SS energy: 6.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.074 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 771 Temperature: 1.300000 Total energy: -270.585828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.585828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.490699 (E_RNA) where: Base-Base interactions energy: -178.136 where: short stacking energy: -73.639 Base-Backbone interact. energy: -1.625 local terms energy: -94.729427 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -16.447 flat angles C4'-P-C4' energy: -24.636 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -10.275 Dist. restrs. and SS energy: 3.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 771 Temperature: 1.350000 Total energy: -295.109939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.109939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.494379 (E_RNA) where: Base-Base interactions energy: -204.429 where: short stacking energy: -71.916 Base-Backbone interact. energy: 3.756 local terms energy: -94.821729 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -20.390 flat angles P-C4'-P energy: -14.937 tors. eta vs tors. theta energy: -11.769 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 772 Temperature: 0.900000 Total energy: -412.439746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.439746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.750658 (E_RNA) where: Base-Base interactions energy: -298.996 where: short stacking energy: -130.668 Base-Backbone interact. energy: -2.466 local terms energy: -111.287965 where: bonds (distance) C4'-P energy: -16.580 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -23.960 flat angles P-C4'-P energy: -15.820 tors. eta vs tors. theta energy: -29.591 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 772 Temperature: 0.950000 Total energy: -394.316242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.316242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.360526 (E_RNA) where: Base-Base interactions energy: -277.832 where: short stacking energy: -112.258 Base-Backbone interact. energy: -1.456 local terms energy: -115.073214 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -24.977 flat angles P-C4'-P energy: -14.588 tors. eta vs tors. theta energy: -25.431 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 772 Temperature: 1.000000 Total energy: -376.443352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.443352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.589412 (E_RNA) where: Base-Base interactions energy: -256.890 where: short stacking energy: -117.758 Base-Backbone interact. energy: -0.435 local terms energy: -120.177641 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -21.107 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -29.244 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.914 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 772 Temperature: 1.050000 Total energy: -384.747124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.747124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.747124 (E_RNA) where: Base-Base interactions energy: -270.242 where: short stacking energy: -118.712 Base-Backbone interact. energy: 0.218 local terms energy: -114.723187 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -19.856 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -14.977 tors. eta vs tors. theta energy: -29.258 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 772 Temperature: 1.100000 Total energy: -380.431071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.431071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.621589 (E_RNA) where: Base-Base interactions energy: -251.937 where: short stacking energy: -112.414 Base-Backbone interact. energy: -0.628 local terms energy: -128.056621 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -29.399 flat angles C4'-P-C4' energy: -23.450 flat angles P-C4'-P energy: -15.583 tors. eta vs tors. theta energy: -35.360 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 772 Temperature: 1.150000 Total energy: -318.166623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.166623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.464486 (E_RNA) where: Base-Base interactions energy: -226.768 where: short stacking energy: -85.205 Base-Backbone interact. energy: 0.120 local terms energy: -91.816203 where: bonds (distance) C4'-P energy: -17.318 bonds (distance) P-C4' energy: -18.492 flat angles C4'-P-C4' energy: -21.926 flat angles P-C4'-P energy: -17.177 tors. eta vs tors. theta energy: -16.903 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 772 Temperature: 1.200000 Total energy: -353.650645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.650645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.824383 (E_RNA) where: Base-Base interactions energy: -237.404 where: short stacking energy: -93.714 Base-Backbone interact. energy: -1.433 local terms energy: -114.987404 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -28.421 flat angles C4'-P-C4' energy: -25.173 flat angles P-C4'-P energy: -13.996 tors. eta vs tors. theta energy: -21.969 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 772 Temperature: 1.250000 Total energy: -300.652482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.652482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.181382 (E_RNA) where: Base-Base interactions energy: -213.854 where: short stacking energy: -90.926 Base-Backbone interact. energy: -0.277 local terms energy: -97.631161 where: bonds (distance) C4'-P energy: -21.624 bonds (distance) P-C4' energy: -17.169 flat angles C4'-P-C4' energy: -24.440 flat angles P-C4'-P energy: -10.548 tors. eta vs tors. theta energy: -23.850 Dist. restrs. and SS energy: 6.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.581 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 772 Temperature: 1.300000 Total energy: -289.563474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.563474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.028843 (E_RNA) where: Base-Base interactions energy: -209.432 where: short stacking energy: -84.402 Base-Backbone interact. energy: -0.110 local terms energy: -80.486496 where: bonds (distance) C4'-P energy: -11.972 bonds (distance) P-C4' energy: -17.777 flat angles C4'-P-C4' energy: -20.878 flat angles P-C4'-P energy: -12.373 tors. eta vs tors. theta energy: -17.486 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 772 Temperature: 1.350000 Total energy: -301.631112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.631112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.753390 (E_RNA) where: Base-Base interactions energy: -214.695 where: short stacking energy: -73.439 Base-Backbone interact. energy: -1.093 local terms energy: -85.965361 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -17.007 flat angles C4'-P-C4' energy: -23.622 flat angles P-C4'-P energy: -10.361 tors. eta vs tors. theta energy: -11.295 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 773 Temperature: 0.900000 Total energy: -414.519412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.519412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.597712 (E_RNA) where: Base-Base interactions energy: -285.036 where: short stacking energy: -114.865 Base-Backbone interact. energy: -2.198 local terms energy: -127.363718 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -28.505 flat angles P-C4'-P energy: -19.574 tors. eta vs tors. theta energy: -27.507 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 773 Temperature: 0.950000 Total energy: -389.791105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.791105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.860047 (E_RNA) where: Base-Base interactions energy: -263.985 where: short stacking energy: -103.425 Base-Backbone interact. energy: -1.590 local terms energy: -124.284569 where: bonds (distance) C4'-P energy: -25.314 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -28.681 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -22.586 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 773 Temperature: 1.000000 Total energy: -367.175952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.175952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.276150 (E_RNA) where: Base-Base interactions energy: -252.277 where: short stacking energy: -109.566 Base-Backbone interact. energy: -0.350 local terms energy: -116.744657 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -25.249 flat angles P-C4'-P energy: -13.945 tors. eta vs tors. theta energy: -24.945 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.096 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 773 Temperature: 1.050000 Total energy: -382.114297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.114297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.145697 (E_RNA) where: Base-Base interactions energy: -268.559 where: short stacking energy: -118.754 Base-Backbone interact. energy: -0.903 local terms energy: -114.438205 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -12.893 tors. eta vs tors. theta energy: -24.495 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.755 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 773 Temperature: 1.100000 Total energy: -344.018038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.018038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.025730 (E_RNA) where: Base-Base interactions energy: -236.788 where: short stacking energy: -91.711 Base-Backbone interact. energy: -0.824 local terms energy: -106.413491 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -18.286 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -17.422 tors. eta vs tors. theta energy: -21.788 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 773 Temperature: 1.150000 Total energy: -337.181852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.181852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.286380 (E_RNA) where: Base-Base interactions energy: -232.478 where: short stacking energy: -89.065 Base-Backbone interact. energy: -0.506 local terms energy: -104.302065 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -20.350 flat angles P-C4'-P energy: -15.809 tors. eta vs tors. theta energy: -17.564 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 773 Temperature: 1.200000 Total energy: -315.478433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.478433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.877715 (E_RNA) where: Base-Base interactions energy: -219.457 where: short stacking energy: -81.368 Base-Backbone interact. energy: -0.454 local terms energy: -96.054838 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -17.689 flat angles P-C4'-P energy: -14.952 tors. eta vs tors. theta energy: -12.997 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 773 Temperature: 1.250000 Total energy: -303.921903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.921903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.850874 (E_RNA) where: Base-Base interactions energy: -205.829 where: short stacking energy: -88.583 Base-Backbone interact. energy: -1.314 local terms energy: -104.773022 where: bonds (distance) C4'-P energy: -19.741 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -23.632 flat angles P-C4'-P energy: -14.037 tors. eta vs tors. theta energy: -21.911 Dist. restrs. and SS energy: 6.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.066 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 773 Temperature: 1.300000 Total energy: -297.263733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.263733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.405972 (E_RNA) where: Base-Base interactions energy: -218.478 where: short stacking energy: -100.162 Base-Backbone interact. energy: 2.973 local terms energy: -82.900925 where: bonds (distance) C4'-P energy: -18.167 bonds (distance) P-C4' energy: -18.109 flat angles C4'-P-C4' energy: -22.598 flat angles P-C4'-P energy: -9.187 tors. eta vs tors. theta energy: -14.840 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 773 Temperature: 1.350000 Total energy: -295.536195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.536195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.558420 (E_RNA) where: Base-Base interactions energy: -215.085 where: short stacking energy: -74.916 Base-Backbone interact. energy: -0.613 local terms energy: -79.860520 where: bonds (distance) C4'-P energy: -15.572 bonds (distance) P-C4' energy: -15.596 flat angles C4'-P-C4' energy: -20.374 flat angles P-C4'-P energy: -13.346 tors. eta vs tors. theta energy: -14.973 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 774 Temperature: 0.900000 Total energy: -416.931358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.931358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.048937 (E_RNA) where: Base-Base interactions energy: -283.100 where: short stacking energy: -116.315 Base-Backbone interact. energy: -0.041 local terms energy: -133.908131 where: bonds (distance) C4'-P energy: -26.150 bonds (distance) P-C4' energy: -29.732 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -27.956 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 774 Temperature: 0.950000 Total energy: -387.431039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.431039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.562221 (E_RNA) where: Base-Base interactions energy: -270.855 where: short stacking energy: -107.080 Base-Backbone interact. energy: -1.798 local terms energy: -114.909791 where: bonds (distance) C4'-P energy: -29.720 bonds (distance) P-C4' energy: -22.266 flat angles C4'-P-C4' energy: -23.511 flat angles P-C4'-P energy: -12.720 tors. eta vs tors. theta energy: -26.693 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 774 Temperature: 1.000000 Total energy: -397.191719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.191719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.311825 (E_RNA) where: Base-Base interactions energy: -281.507 where: short stacking energy: -117.033 Base-Backbone interact. energy: -1.087 local terms energy: -114.717742 where: bonds (distance) C4'-P energy: -18.014 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -27.951 flat angles P-C4'-P energy: -17.065 tors. eta vs tors. theta energy: -25.056 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 774 Temperature: 1.050000 Total energy: -362.298949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.298949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.457288 (E_RNA) where: Base-Base interactions energy: -250.843 where: short stacking energy: -110.079 Base-Backbone interact. energy: -0.646 local terms energy: -111.224837 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -18.226 flat angles C4'-P-C4' energy: -25.541 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: -25.732 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 774 Temperature: 1.100000 Total energy: -361.031404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.031404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.102637 (E_RNA) where: Base-Base interactions energy: -251.393 where: short stacking energy: -106.851 Base-Backbone interact. energy: -0.414 local terms energy: -109.295626 where: bonds (distance) C4'-P energy: -19.904 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -24.490 flat angles P-C4'-P energy: -16.830 tors. eta vs tors. theta energy: -25.376 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 774 Temperature: 1.150000 Total energy: -352.855012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.855012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.156209 (E_RNA) where: Base-Base interactions energy: -243.377 where: short stacking energy: -97.009 Base-Backbone interact. energy: -0.489 local terms energy: -109.290403 where: bonds (distance) C4'-P energy: -20.895 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -24.941 flat angles P-C4'-P energy: -9.165 tors. eta vs tors. theta energy: -28.026 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 774 Temperature: 1.200000 Total energy: -311.253467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.253467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.043529 (E_RNA) where: Base-Base interactions energy: -214.435 where: short stacking energy: -93.731 Base-Backbone interact. energy: -0.404 local terms energy: -106.767110 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -23.918 flat angles C4'-P-C4' energy: -17.907 flat angles P-C4'-P energy: -15.519 tors. eta vs tors. theta energy: -23.139 Dist. restrs. and SS energy: 7.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.562 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 774 Temperature: 1.250000 Total energy: -318.187241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.187241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.237407 (E_RNA) where: Base-Base interactions energy: -225.655 where: short stacking energy: -88.582 Base-Backbone interact. energy: 0.438 local terms energy: -93.968691 where: bonds (distance) C4'-P energy: -14.944 bonds (distance) P-C4' energy: -20.611 flat angles C4'-P-C4' energy: -25.213 flat angles P-C4'-P energy: -18.288 tors. eta vs tors. theta energy: -14.913 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.949 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 774 Temperature: 1.300000 Total energy: -292.480166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.480166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.865379 (E_RNA) where: Base-Base interactions energy: -193.760 where: short stacking energy: -75.844 Base-Backbone interact. energy: -0.877 local terms energy: -98.228174 where: bonds (distance) C4'-P energy: -19.464 bonds (distance) P-C4' energy: -24.220 flat angles C4'-P-C4' energy: -24.414 flat angles P-C4'-P energy: -15.489 tors. eta vs tors. theta energy: -14.642 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 774 Temperature: 1.350000 Total energy: -283.060676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.060676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.476730 (E_RNA) where: Base-Base interactions energy: -196.371 where: short stacking energy: -87.930 Base-Backbone interact. energy: -0.344 local terms energy: -91.762106 where: bonds (distance) C4'-P energy: -15.424 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -20.471 flat angles P-C4'-P energy: -14.381 tors. eta vs tors. theta energy: -17.434 Dist. restrs. and SS energy: 5.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 775 Temperature: 0.900000 Total energy: -421.316349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.316349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.901677 (E_RNA) where: Base-Base interactions energy: -281.764 where: short stacking energy: -114.884 Base-Backbone interact. energy: -1.502 local terms energy: -138.636154 where: bonds (distance) C4'-P energy: -27.991 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -27.566 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -32.147 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 775 Temperature: 0.950000 Total energy: -386.913866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.913866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.005241 (E_RNA) where: Base-Base interactions energy: -260.469 where: short stacking energy: -108.446 Base-Backbone interact. energy: -1.034 local terms energy: -125.502503 where: bonds (distance) C4'-P energy: -26.352 bonds (distance) P-C4' energy: -27.893 flat angles C4'-P-C4' energy: -24.645 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -26.124 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 775 Temperature: 1.000000 Total energy: -394.331832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.331832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.393529 (E_RNA) where: Base-Base interactions energy: -280.359 where: short stacking energy: -122.171 Base-Backbone interact. energy: -2.004 local terms energy: -112.030290 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -18.519 flat angles C4'-P-C4' energy: -21.233 flat angles P-C4'-P energy: -15.277 tors. eta vs tors. theta energy: -32.885 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 775 Temperature: 1.050000 Total energy: -359.590563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.590563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.874944 (E_RNA) where: Base-Base interactions energy: -246.051 where: short stacking energy: -109.570 Base-Backbone interact. energy: -0.156 local terms energy: -113.667174 where: bonds (distance) C4'-P energy: -24.502 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -27.090 flat angles P-C4'-P energy: -12.496 tors. eta vs tors. theta energy: -27.533 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 775 Temperature: 1.100000 Total energy: -365.824352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.824352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.924594 (E_RNA) where: Base-Base interactions energy: -255.652 where: short stacking energy: -104.551 Base-Backbone interact. energy: -0.546 local terms energy: -111.205428 where: bonds (distance) C4'-P energy: -26.133 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -18.202 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -22.753 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.479 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 775 Temperature: 1.150000 Total energy: -346.479723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.479723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.709578 (E_RNA) where: Base-Base interactions energy: -237.020 where: short stacking energy: -98.963 Base-Backbone interact. energy: -0.909 local terms energy: -108.780543 where: bonds (distance) C4'-P energy: -16.388 bonds (distance) P-C4' energy: -25.291 flat angles C4'-P-C4' energy: -24.631 flat angles P-C4'-P energy: -16.240 tors. eta vs tors. theta energy: -26.232 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 775 Temperature: 1.200000 Total energy: -313.116761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.116761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.172262 (E_RNA) where: Base-Base interactions energy: -209.241 where: short stacking energy: -92.289 Base-Backbone interact. energy: 1.241 local terms energy: -117.935952 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -21.043 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -23.457 Dist. restrs. and SS energy: 10.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.764 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 775 Temperature: 1.250000 Total energy: -284.824690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.824690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.318837 (E_RNA) where: Base-Base interactions energy: -194.176 where: short stacking energy: -69.402 Base-Backbone interact. energy: -0.617 local terms energy: -90.525517 where: bonds (distance) C4'-P energy: -22.432 bonds (distance) P-C4' energy: -22.592 flat angles C4'-P-C4' energy: -21.064 flat angles P-C4'-P energy: -16.883 tors. eta vs tors. theta energy: -7.554 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 775 Temperature: 1.300000 Total energy: -310.427086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.427086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.575646 (E_RNA) where: Base-Base interactions energy: -218.685 where: short stacking energy: -80.675 Base-Backbone interact. energy: -0.551 local terms energy: -91.339599 where: bonds (distance) C4'-P energy: -19.487 bonds (distance) P-C4' energy: -23.337 flat angles C4'-P-C4' energy: -24.573 flat angles P-C4'-P energy: -9.359 tors. eta vs tors. theta energy: -14.584 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 775 Temperature: 1.350000 Total energy: -272.281339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.281339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.275274 (E_RNA) where: Base-Base interactions energy: -201.953 where: short stacking energy: -74.757 Base-Backbone interact. energy: -0.799 local terms energy: -73.522867 where: bonds (distance) C4'-P energy: -18.437 bonds (distance) P-C4' energy: -16.277 flat angles C4'-P-C4' energy: -19.804 flat angles P-C4'-P energy: -14.344 tors. eta vs tors. theta energy: -4.660 Dist. restrs. and SS energy: 3.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 776 Temperature: 0.900000 Total energy: -425.541285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.541285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.688127 (E_RNA) where: Base-Base interactions energy: -291.269 where: short stacking energy: -127.711 Base-Backbone interact. energy: -0.914 local terms energy: -133.504523 where: bonds (distance) C4'-P energy: -28.597 bonds (distance) P-C4' energy: -27.107 flat angles C4'-P-C4' energy: -26.185 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -33.299 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 776 Temperature: 0.950000 Total energy: -410.699095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.699095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.970151 (E_RNA) where: Base-Base interactions energy: -294.486 where: short stacking energy: -130.160 Base-Backbone interact. energy: -1.211 local terms energy: -115.273573 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -25.301 flat angles P-C4'-P energy: -15.809 tors. eta vs tors. theta energy: -31.103 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 776 Temperature: 1.000000 Total energy: -394.079258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.079258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.314083 (E_RNA) where: Base-Base interactions energy: -263.277 where: short stacking energy: -116.991 Base-Backbone interact. energy: -1.153 local terms energy: -130.171153 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -24.166 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -19.404 tors. eta vs tors. theta energy: -27.525 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 776 Temperature: 1.050000 Total energy: -366.846468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.846468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.940232 (E_RNA) where: Base-Base interactions energy: -243.092 where: short stacking energy: -106.303 Base-Backbone interact. energy: -0.448 local terms energy: -123.400531 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -32.599 flat angles C4'-P-C4' energy: -25.673 flat angles P-C4'-P energy: -15.814 tors. eta vs tors. theta energy: -26.234 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 776 Temperature: 1.100000 Total energy: -376.634378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.634378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.820442 (E_RNA) where: Base-Base interactions energy: -256.567 where: short stacking energy: -101.694 Base-Backbone interact. energy: -1.244 local terms energy: -119.094701 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -24.706 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -16.973 tors. eta vs tors. theta energy: -25.610 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 776 Temperature: 1.150000 Total energy: -361.652013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.652013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.945170 (E_RNA) where: Base-Base interactions energy: -239.151 where: short stacking energy: -96.319 Base-Backbone interact. energy: -0.819 local terms energy: -121.975013 where: bonds (distance) C4'-P energy: -25.426 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -25.264 flat angles P-C4'-P energy: -17.225 tors. eta vs tors. theta energy: -30.080 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 776 Temperature: 1.200000 Total energy: -305.673954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.673954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.628851 (E_RNA) where: Base-Base interactions energy: -210.762 where: short stacking energy: -90.125 Base-Backbone interact. energy: -0.351 local terms energy: -103.802076 where: bonds (distance) C4'-P energy: -27.896 bonds (distance) P-C4' energy: -21.976 flat angles C4'-P-C4' energy: -18.220 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -17.055 Dist. restrs. and SS energy: 6.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.286 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 776 Temperature: 1.250000 Total energy: -285.858689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.858689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.994268 (E_RNA) where: Base-Base interactions energy: -206.952 where: short stacking energy: -75.472 Base-Backbone interact. energy: -0.355 local terms energy: -78.687225 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -18.608 flat angles C4'-P-C4' energy: -10.462 flat angles P-C4'-P energy: -10.823 tors. eta vs tors. theta energy: -16.571 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 776 Temperature: 1.300000 Total energy: -283.638492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.638492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.921832 (E_RNA) where: Base-Base interactions energy: -200.610 where: short stacking energy: -76.834 Base-Backbone interact. energy: 0.560 local terms energy: -83.871377 where: bonds (distance) C4'-P energy: -15.515 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -13.156 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -11.870 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 776 Temperature: 1.350000 Total energy: -298.016880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.016880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.132018 (E_RNA) where: Base-Base interactions energy: -209.317 where: short stacking energy: -82.137 Base-Backbone interact. energy: -0.492 local terms energy: -88.323191 where: bonds (distance) C4'-P energy: -10.000 bonds (distance) P-C4' energy: -15.896 flat angles C4'-P-C4' energy: -24.336 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -17.996 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 777 Temperature: 0.900000 Total energy: -426.867712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.867712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.010586 (E_RNA) where: Base-Base interactions energy: -298.610 where: short stacking energy: -125.846 Base-Backbone interact. energy: -0.394 local terms energy: -128.006856 where: bonds (distance) C4'-P energy: -28.380 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -24.318 flat angles P-C4'-P energy: -16.236 tors. eta vs tors. theta energy: -30.543 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 777 Temperature: 0.950000 Total energy: -418.611485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.611485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.611485 (E_RNA) where: Base-Base interactions energy: -294.118 where: short stacking energy: -117.775 Base-Backbone interact. energy: -1.668 local terms energy: -122.825244 where: bonds (distance) C4'-P energy: -21.230 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -27.800 flat angles P-C4'-P energy: -17.472 tors. eta vs tors. theta energy: -29.337 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 777 Temperature: 1.000000 Total energy: -391.434532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.434532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.569400 (E_RNA) where: Base-Base interactions energy: -270.135 where: short stacking energy: -111.982 Base-Backbone interact. energy: -0.606 local terms energy: -120.828451 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -17.821 tors. eta vs tors. theta energy: -28.831 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 777 Temperature: 1.050000 Total energy: -376.814287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.814287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.956949 (E_RNA) where: Base-Base interactions energy: -264.803 where: short stacking energy: -115.777 Base-Backbone interact. energy: -0.341 local terms energy: -111.812853 where: bonds (distance) C4'-P energy: -21.604 bonds (distance) P-C4' energy: -26.378 flat angles C4'-P-C4' energy: -20.381 flat angles P-C4'-P energy: -17.162 tors. eta vs tors. theta energy: -26.288 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 777 Temperature: 1.100000 Total energy: -351.184042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.184042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.431012 (E_RNA) where: Base-Base interactions energy: -234.957 where: short stacking energy: -95.150 Base-Backbone interact. energy: -0.121 local terms energy: -116.352925 where: bonds (distance) C4'-P energy: -19.105 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -28.022 flat angles P-C4'-P energy: -16.160 tors. eta vs tors. theta energy: -27.741 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 777 Temperature: 1.150000 Total energy: -367.623949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.623949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.645968 (E_RNA) where: Base-Base interactions energy: -260.341 where: short stacking energy: -105.309 Base-Backbone interact. energy: -0.849 local terms energy: -106.455126 where: bonds (distance) C4'-P energy: -20.858 bonds (distance) P-C4' energy: -24.162 flat angles C4'-P-C4' energy: -22.616 flat angles P-C4'-P energy: -10.820 tors. eta vs tors. theta energy: -27.998 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 777 Temperature: 1.200000 Total energy: -303.807223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.807223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.978076 (E_RNA) where: Base-Base interactions energy: -211.124 where: short stacking energy: -78.876 Base-Backbone interact. energy: 0.856 local terms energy: -102.044472 where: bonds (distance) C4'-P energy: -30.060 bonds (distance) P-C4' energy: -23.066 flat angles C4'-P-C4' energy: -22.842 flat angles P-C4'-P energy: -11.766 tors. eta vs tors. theta energy: -14.311 Dist. restrs. and SS energy: 8.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 777 Temperature: 1.250000 Total energy: -309.525583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.525583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.755860 (E_RNA) where: Base-Base interactions energy: -208.130 where: short stacking energy: -80.233 Base-Backbone interact. energy: -0.604 local terms energy: -101.022362 where: bonds (distance) C4'-P energy: -24.618 bonds (distance) P-C4' energy: -23.405 flat angles C4'-P-C4' energy: -18.113 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -16.268 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 777 Temperature: 1.300000 Total energy: -287.442771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.442771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.544373 (E_RNA) where: Base-Base interactions energy: -195.071 where: short stacking energy: -65.702 Base-Backbone interact. energy: -0.340 local terms energy: -93.133392 where: bonds (distance) C4'-P energy: -22.531 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -21.673 flat angles P-C4'-P energy: -11.301 tors. eta vs tors. theta energy: -13.873 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 777 Temperature: 1.350000 Total energy: -294.702389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.702389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.051936 (E_RNA) where: Base-Base interactions energy: -215.238 where: short stacking energy: -88.501 Base-Backbone interact. energy: -0.581 local terms energy: -80.363208 where: bonds (distance) C4'-P energy: -15.191 bonds (distance) P-C4' energy: -18.979 flat angles C4'-P-C4' energy: -14.570 flat angles P-C4'-P energy: -15.983 tors. eta vs tors. theta energy: -15.641 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.131 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 778 Temperature: 0.900000 Total energy: -426.982605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.982605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.239003 (E_RNA) where: Base-Base interactions energy: -300.499 where: short stacking energy: -132.450 Base-Backbone interact. energy: -2.894 local terms energy: -123.846034 where: bonds (distance) C4'-P energy: -20.518 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -22.640 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -33.117 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 778 Temperature: 0.950000 Total energy: -416.702249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.702249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.765912 (E_RNA) where: Base-Base interactions energy: -291.219 where: short stacking energy: -124.033 Base-Backbone interact. energy: -1.473 local terms energy: -124.073661 where: bonds (distance) C4'-P energy: -22.457 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -24.139 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -32.768 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 778 Temperature: 1.000000 Total energy: -379.516329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.516329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.800352 (E_RNA) where: Base-Base interactions energy: -262.996 where: short stacking energy: -113.974 Base-Backbone interact. energy: -1.653 local terms energy: -115.794155 where: bonds (distance) C4'-P energy: -30.392 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -22.943 flat angles P-C4'-P energy: -12.645 tors. eta vs tors. theta energy: -26.190 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.643 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 778 Temperature: 1.050000 Total energy: -388.882665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.882665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.285269 (E_RNA) where: Base-Base interactions energy: -279.162 where: short stacking energy: -113.972 Base-Backbone interact. energy: -1.941 local terms energy: -109.052484 where: bonds (distance) C4'-P energy: -17.985 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -22.690 flat angles P-C4'-P energy: -16.515 tors. eta vs tors. theta energy: -28.049 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.870 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 778 Temperature: 1.100000 Total energy: -355.527705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.527705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.527705 (E_RNA) where: Base-Base interactions energy: -244.768 where: short stacking energy: -104.932 Base-Backbone interact. energy: -0.374 local terms energy: -110.384845 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -16.911 flat angles C4'-P-C4' energy: -26.685 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -22.028 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 778 Temperature: 1.150000 Total energy: -346.753106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.753106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.165660 (E_RNA) where: Base-Base interactions energy: -249.080 where: short stacking energy: -96.989 Base-Backbone interact. energy: -1.140 local terms energy: -96.945144 where: bonds (distance) C4'-P energy: -17.106 bonds (distance) P-C4' energy: -14.220 flat angles C4'-P-C4' energy: -21.921 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -25.163 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 778 Temperature: 1.200000 Total energy: -319.271905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.271905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.916240 (E_RNA) where: Base-Base interactions energy: -219.345 where: short stacking energy: -84.586 Base-Backbone interact. energy: -0.357 local terms energy: -100.214433 where: bonds (distance) C4'-P energy: -20.300 bonds (distance) P-C4' energy: -17.672 flat angles C4'-P-C4' energy: -28.574 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -13.346 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 778 Temperature: 1.250000 Total energy: -292.896770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.896770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.052327 (E_RNA) where: Base-Base interactions energy: -204.292 where: short stacking energy: -79.693 Base-Backbone interact. energy: -1.697 local terms energy: -95.649473 where: bonds (distance) C4'-P energy: -22.531 bonds (distance) P-C4' energy: -21.207 flat angles C4'-P-C4' energy: -17.632 flat angles P-C4'-P energy: -11.802 tors. eta vs tors. theta energy: -22.478 Dist. restrs. and SS energy: 8.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 778 Temperature: 1.300000 Total energy: -286.569704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.569704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.909616 (E_RNA) where: Base-Base interactions energy: -206.846 where: short stacking energy: -81.464 Base-Backbone interact. energy: -0.075 local terms energy: -80.961659 where: bonds (distance) C4'-P energy: -20.084 bonds (distance) P-C4' energy: -15.086 flat angles C4'-P-C4' energy: -20.891 flat angles P-C4'-P energy: -11.456 tors. eta vs tors. theta energy: -13.446 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.973 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 778 Temperature: 1.350000 Total energy: -291.773389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.773389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.919105 (E_RNA) where: Base-Base interactions energy: -196.426 where: short stacking energy: -75.270 Base-Backbone interact. energy: -0.405 local terms energy: -98.088471 where: bonds (distance) C4'-P energy: -25.388 bonds (distance) P-C4' energy: -17.215 flat angles C4'-P-C4' energy: -21.352 flat angles P-C4'-P energy: -12.840 tors. eta vs tors. theta energy: -21.294 Dist. restrs. and SS energy: 3.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 779 Temperature: 0.900000 Total energy: -429.618498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.618498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.686174 (E_RNA) where: Base-Base interactions energy: -297.768 where: short stacking energy: -127.747 Base-Backbone interact. energy: -2.308 local terms energy: -129.610391 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -30.304 flat angles C4'-P-C4' energy: -24.063 flat angles P-C4'-P energy: -18.891 tors. eta vs tors. theta energy: -34.265 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 779 Temperature: 0.950000 Total energy: -419.923946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.923946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.035401 (E_RNA) where: Base-Base interactions energy: -283.417 where: short stacking energy: -118.635 Base-Backbone interact. energy: -2.121 local terms energy: -134.497251 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -29.931 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -17.790 tors. eta vs tors. theta energy: -28.479 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 779 Temperature: 1.000000 Total energy: -388.922730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.922730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.402605 (E_RNA) where: Base-Base interactions energy: -266.787 where: short stacking energy: -117.578 Base-Backbone interact. energy: -1.739 local terms energy: -120.876531 where: bonds (distance) C4'-P energy: -17.337 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -28.001 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 779 Temperature: 1.050000 Total energy: -370.344110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.344110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.461193 (E_RNA) where: Base-Base interactions energy: -245.524 where: short stacking energy: -112.283 Base-Backbone interact. energy: -0.942 local terms energy: -123.994615 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -29.019 flat angles C4'-P-C4' energy: -26.069 flat angles P-C4'-P energy: -14.770 tors. eta vs tors. theta energy: -28.994 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 779 Temperature: 1.100000 Total energy: -377.732091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.732091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.781964 (E_RNA) where: Base-Base interactions energy: -267.638 where: short stacking energy: -111.343 Base-Backbone interact. energy: 0.602 local terms energy: -111.500750 where: bonds (distance) C4'-P energy: -19.297 bonds (distance) P-C4' energy: -23.777 flat angles C4'-P-C4' energy: -20.052 flat angles P-C4'-P energy: -18.001 tors. eta vs tors. theta energy: -30.373 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.754 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 779 Temperature: 1.150000 Total energy: -335.168052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.168052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.410238 (E_RNA) where: Base-Base interactions energy: -236.271 where: short stacking energy: -94.377 Base-Backbone interact. energy: -0.576 local terms energy: -98.563391 where: bonds (distance) C4'-P energy: -16.991 bonds (distance) P-C4' energy: -17.475 flat angles C4'-P-C4' energy: -26.602 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -19.424 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 779 Temperature: 1.200000 Total energy: -312.804280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.804280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.886702 (E_RNA) where: Base-Base interactions energy: -234.510 where: short stacking energy: -83.657 Base-Backbone interact. energy: -0.587 local terms energy: -77.789835 where: bonds (distance) C4'-P energy: -13.928 bonds (distance) P-C4' energy: -28.920 flat angles C4'-P-C4' energy: -20.734 flat angles P-C4'-P energy: -1.992 tors. eta vs tors. theta energy: -12.216 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 779 Temperature: 1.250000 Total energy: -306.576034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.576034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.156040 (E_RNA) where: Base-Base interactions energy: -207.477 where: short stacking energy: -77.664 Base-Backbone interact. energy: -0.779 local terms energy: -98.899768 where: bonds (distance) C4'-P energy: -21.956 bonds (distance) P-C4' energy: -21.912 flat angles C4'-P-C4' energy: -26.177 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: -12.624 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 779 Temperature: 1.300000 Total energy: -309.673904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.673904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.641041 (E_RNA) where: Base-Base interactions energy: -222.711 where: short stacking energy: -99.557 Base-Backbone interact. energy: 0.003 local terms energy: -94.451304 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -14.829 flat angles C4'-P-C4' energy: -25.386 flat angles P-C4'-P energy: -10.760 tors. eta vs tors. theta energy: -22.731 Dist. restrs. and SS energy: 6.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 779 Temperature: 1.350000 Total energy: -287.898756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.898756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.180470 (E_RNA) where: Base-Base interactions energy: -201.324 where: short stacking energy: -78.225 Base-Backbone interact. energy: 1.488 local terms energy: -88.345139 where: bonds (distance) C4'-P energy: -13.189 bonds (distance) P-C4' energy: -22.406 flat angles C4'-P-C4' energy: -23.276 flat angles P-C4'-P energy: -13.990 tors. eta vs tors. theta energy: -15.484 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 780 Temperature: 0.900000 Total energy: -412.920495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.920495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.186758 (E_RNA) where: Base-Base interactions energy: -287.341 where: short stacking energy: -118.514 Base-Backbone interact. energy: 1.897 local terms energy: -127.742837 where: bonds (distance) C4'-P energy: -28.426 bonds (distance) P-C4' energy: -22.065 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -17.455 tors. eta vs tors. theta energy: -27.638 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 780 Temperature: 0.950000 Total energy: -407.967778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.967778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.037864 (E_RNA) where: Base-Base interactions energy: -282.774 where: short stacking energy: -117.360 Base-Backbone interact. energy: -0.199 local terms energy: -125.064586 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -26.760 flat angles P-C4'-P energy: -17.422 tors. eta vs tors. theta energy: -32.510 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 780 Temperature: 1.000000 Total energy: -394.336457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.336457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.441010 (E_RNA) where: Base-Base interactions energy: -261.894 where: short stacking energy: -127.852 Base-Backbone interact. energy: -0.075 local terms energy: -132.471523 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -24.213 flat angles C4'-P-C4' energy: -28.636 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -30.104 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 780 Temperature: 1.050000 Total energy: -386.966810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.966810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.142745 (E_RNA) where: Base-Base interactions energy: -265.484 where: short stacking energy: -109.462 Base-Backbone interact. energy: 0.560 local terms energy: -122.217970 where: bonds (distance) C4'-P energy: -13.201 bonds (distance) P-C4' energy: -28.396 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -28.825 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 780 Temperature: 1.100000 Total energy: -362.652314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.652314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.949874 (E_RNA) where: Base-Base interactions energy: -244.784 where: short stacking energy: -98.968 Base-Backbone interact. energy: 1.745 local terms energy: -119.910752 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -28.280 flat angles P-C4'-P energy: -14.749 tors. eta vs tors. theta energy: -23.795 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 780 Temperature: 1.150000 Total energy: -355.041845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.041845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.241722 (E_RNA) where: Base-Base interactions energy: -250.287 where: short stacking energy: -91.235 Base-Backbone interact. energy: -0.948 local terms energy: -104.469171 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -16.444 flat angles C4'-P-C4' energy: -28.227 flat angles P-C4'-P energy: -13.012 tors. eta vs tors. theta energy: -22.895 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 780 Temperature: 1.200000 Total energy: -312.524794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.524794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.694717 (E_RNA) where: Base-Base interactions energy: -213.738 where: short stacking energy: -76.091 Base-Backbone interact. energy: 0.025 local terms energy: -98.981360 where: bonds (distance) C4'-P energy: -16.110 bonds (distance) P-C4' energy: -28.645 flat angles C4'-P-C4' energy: -28.421 flat angles P-C4'-P energy: -8.877 tors. eta vs tors. theta energy: -16.929 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 780 Temperature: 1.250000 Total energy: -288.720583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.720583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.979244 (E_RNA) where: Base-Base interactions energy: -209.991 where: short stacking energy: -85.366 Base-Backbone interact. energy: -1.532 local terms energy: -77.456789 where: bonds (distance) C4'-P energy: -13.243 bonds (distance) P-C4' energy: -16.758 flat angles C4'-P-C4' energy: -18.832 flat angles P-C4'-P energy: -15.932 tors. eta vs tors. theta energy: -12.692 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 780 Temperature: 1.300000 Total energy: -315.658746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.658746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.009012 (E_RNA) where: Base-Base interactions energy: -227.929 where: short stacking energy: -86.549 Base-Backbone interact. energy: -1.482 local terms energy: -86.597060 where: bonds (distance) C4'-P energy: -14.032 bonds (distance) P-C4' energy: -21.965 flat angles C4'-P-C4' energy: -23.704 flat angles P-C4'-P energy: -6.881 tors. eta vs tors. theta energy: -20.015 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 780 Temperature: 1.350000 Total energy: -277.949835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.949835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.234122 (E_RNA) where: Base-Base interactions energy: -195.444 where: short stacking energy: -83.550 Base-Backbone interact. energy: -0.220 local terms energy: -90.587865 where: bonds (distance) C4'-P energy: -21.719 bonds (distance) P-C4' energy: -20.319 flat angles C4'-P-C4' energy: -17.741 flat angles P-C4'-P energy: -15.941 tors. eta vs tors. theta energy: -14.867 Dist. restrs. and SS energy: 7.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.019 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 781 Temperature: 0.900000 Total energy: -419.522409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.522409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.596461 (E_RNA) where: Base-Base interactions energy: -303.341 where: short stacking energy: -123.720 Base-Backbone interact. energy: -2.365 local terms energy: -113.890933 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -21.169 flat angles C4'-P-C4' energy: -26.404 flat angles P-C4'-P energy: -13.843 tors. eta vs tors. theta energy: -28.849 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 781 Temperature: 0.950000 Total energy: -382.457023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.457023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.726271 (E_RNA) where: Base-Base interactions energy: -264.838 where: short stacking energy: -124.574 Base-Backbone interact. energy: -0.056 local terms energy: -117.832090 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -23.381 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -25.965 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 781 Temperature: 1.000000 Total energy: -406.799374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.799374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.936380 (E_RNA) where: Base-Base interactions energy: -287.063 where: short stacking energy: -120.152 Base-Backbone interact. energy: -1.675 local terms energy: -118.198798 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -20.497 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -14.381 tors. eta vs tors. theta energy: -31.055 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 781 Temperature: 1.050000 Total energy: -351.696780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.696780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.828204 (E_RNA) where: Base-Base interactions energy: -237.558 where: short stacking energy: -103.151 Base-Backbone interact. energy: -0.877 local terms energy: -113.392880 where: bonds (distance) C4'-P energy: -22.797 bonds (distance) P-C4' energy: -20.200 flat angles C4'-P-C4' energy: -29.054 flat angles P-C4'-P energy: -14.829 tors. eta vs tors. theta energy: -26.513 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 781 Temperature: 1.100000 Total energy: -365.199696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.199696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.217673 (E_RNA) where: Base-Base interactions energy: -255.722 where: short stacking energy: -108.815 Base-Backbone interact. energy: -0.831 local terms energy: -108.664771 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -25.438 flat angles P-C4'-P energy: -15.549 tors. eta vs tors. theta energy: -22.087 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 781 Temperature: 1.150000 Total energy: -315.790727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.790727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.894543 (E_RNA) where: Base-Base interactions energy: -224.640 where: short stacking energy: -91.853 Base-Backbone interact. energy: -0.772 local terms energy: -90.482363 where: bonds (distance) C4'-P energy: -14.070 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -21.779 flat angles P-C4'-P energy: -14.163 tors. eta vs tors. theta energy: -13.118 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 781 Temperature: 1.200000 Total energy: -354.929110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.929110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.476155 (E_RNA) where: Base-Base interactions energy: -243.667 where: short stacking energy: -92.087 Base-Backbone interact. energy: -2.148 local terms energy: -109.995087 where: bonds (distance) C4'-P energy: -20.183 bonds (distance) P-C4' energy: -22.037 flat angles C4'-P-C4' energy: -23.640 flat angles P-C4'-P energy: -18.045 tors. eta vs tors. theta energy: -26.090 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 781 Temperature: 1.250000 Total energy: -322.659757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.659757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.851747 (E_RNA) where: Base-Base interactions energy: -231.622 where: short stacking energy: -88.509 Base-Backbone interact. energy: 0.237 local terms energy: -91.466501 where: bonds (distance) C4'-P energy: -12.844 bonds (distance) P-C4' energy: -21.876 flat angles C4'-P-C4' energy: -22.682 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -15.614 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 781 Temperature: 1.300000 Total energy: -286.034298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.034298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.443853 (E_RNA) where: Base-Base interactions energy: -199.990 where: short stacking energy: -79.622 Base-Backbone interact. energy: -0.654 local terms energy: -85.799109 where: bonds (distance) C4'-P energy: -22.820 bonds (distance) P-C4' energy: -20.900 flat angles C4'-P-C4' energy: -18.734 flat angles P-C4'-P energy: -12.753 tors. eta vs tors. theta energy: -10.592 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 781 Temperature: 1.350000 Total energy: -280.970280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.970280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.485209 (E_RNA) where: Base-Base interactions energy: -197.783 where: short stacking energy: -76.833 Base-Backbone interact. energy: -0.512 local terms energy: -90.583080 where: bonds (distance) C4'-P energy: -14.521 bonds (distance) P-C4' energy: -20.444 flat angles C4'-P-C4' energy: -22.258 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -16.316 Dist. restrs. and SS energy: 7.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 782 Temperature: 0.900000 Total energy: -422.657313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.657313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.744484 (E_RNA) where: Base-Base interactions energy: -295.622 where: short stacking energy: -125.104 Base-Backbone interact. energy: -1.752 local terms energy: -125.370226 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -29.538 flat angles C4'-P-C4' energy: -28.832 flat angles P-C4'-P energy: -13.717 tors. eta vs tors. theta energy: -31.632 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 782 Temperature: 0.950000 Total energy: -378.016806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.016806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.049675 (E_RNA) where: Base-Base interactions energy: -255.217 where: short stacking energy: -113.997 Base-Backbone interact. energy: -0.239 local terms energy: -122.594298 where: bonds (distance) C4'-P energy: -17.198 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: -29.802 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 782 Temperature: 1.000000 Total energy: -414.596872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.596872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.657128 (E_RNA) where: Base-Base interactions energy: -295.680 where: short stacking energy: -122.510 Base-Backbone interact. energy: -1.935 local terms energy: -117.041351 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -24.738 flat angles C4'-P-C4' energy: -22.100 flat angles P-C4'-P energy: -11.293 tors. eta vs tors. theta energy: -33.086 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 782 Temperature: 1.050000 Total energy: -366.990079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.990079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.489089 (E_RNA) where: Base-Base interactions energy: -255.258 where: short stacking energy: -113.418 Base-Backbone interact. energy: -0.556 local terms energy: -111.675710 where: bonds (distance) C4'-P energy: -21.611 bonds (distance) P-C4' energy: -18.702 flat angles C4'-P-C4' energy: -28.099 flat angles P-C4'-P energy: -16.611 tors. eta vs tors. theta energy: -26.652 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 782 Temperature: 1.100000 Total energy: -373.628533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.628533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.743475 (E_RNA) where: Base-Base interactions energy: -250.699 where: short stacking energy: -104.494 Base-Backbone interact. energy: -1.162 local terms energy: -121.882591 where: bonds (distance) C4'-P energy: -24.386 bonds (distance) P-C4' energy: -25.801 flat angles C4'-P-C4' energy: -25.084 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -24.823 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 782 Temperature: 1.150000 Total energy: -316.896424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.896424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.089248 (E_RNA) where: Base-Base interactions energy: -217.144 where: short stacking energy: -94.055 Base-Backbone interact. energy: -0.642 local terms energy: -99.303622 where: bonds (distance) C4'-P energy: -19.770 bonds (distance) P-C4' energy: -22.908 flat angles C4'-P-C4' energy: -25.354 flat angles P-C4'-P energy: -14.002 tors. eta vs tors. theta energy: -17.269 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 782 Temperature: 1.200000 Total energy: -336.346824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.346824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.445211 (E_RNA) where: Base-Base interactions energy: -224.113 where: short stacking energy: -94.586 Base-Backbone interact. energy: -0.739 local terms energy: -111.592787 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -24.137 flat angles C4'-P-C4' energy: -23.873 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -19.425 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 782 Temperature: 1.250000 Total energy: -344.540977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.540977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.649282 (E_RNA) where: Base-Base interactions energy: -244.990 where: short stacking energy: -99.231 Base-Backbone interact. energy: 1.221 local terms energy: -100.880349 where: bonds (distance) C4'-P energy: -16.702 bonds (distance) P-C4' energy: -21.618 flat angles C4'-P-C4' energy: -22.730 flat angles P-C4'-P energy: -15.151 tors. eta vs tors. theta energy: -24.679 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 782 Temperature: 1.300000 Total energy: -285.993363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.993363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.112059 (E_RNA) where: Base-Base interactions energy: -198.175 where: short stacking energy: -80.850 Base-Backbone interact. energy: -0.416 local terms energy: -95.179909 where: bonds (distance) C4'-P energy: -18.672 bonds (distance) P-C4' energy: -21.876 flat angles C4'-P-C4' energy: -24.526 flat angles P-C4'-P energy: -11.357 tors. eta vs tors. theta energy: -18.749 Dist. restrs. and SS energy: 7.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.659 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 782 Temperature: 1.350000 Total energy: -294.722323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.722323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.815521 (E_RNA) where: Base-Base interactions energy: -204.301 where: short stacking energy: -77.458 Base-Backbone interact. energy: -0.304 local terms energy: -90.211027 where: bonds (distance) C4'-P energy: -15.858 bonds (distance) P-C4' energy: -21.424 flat angles C4'-P-C4' energy: -17.697 flat angles P-C4'-P energy: -15.760 tors. eta vs tors. theta energy: -19.473 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 783 Temperature: 0.900000 Total energy: -427.489983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.489983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.609242 (E_RNA) where: Base-Base interactions energy: -292.428 where: short stacking energy: -115.525 Base-Backbone interact. energy: -2.395 local terms energy: -132.785937 where: bonds (distance) C4'-P energy: -26.058 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -31.777 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 783 Temperature: 0.950000 Total energy: -425.975067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.975067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.250937 (E_RNA) where: Base-Base interactions energy: -296.739 where: short stacking energy: -128.608 Base-Backbone interact. energy: -2.909 local terms energy: -126.603357 where: bonds (distance) C4'-P energy: -24.167 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -15.854 tors. eta vs tors. theta energy: -32.262 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 783 Temperature: 1.000000 Total energy: -386.938755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.938755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.978842 (E_RNA) where: Base-Base interactions energy: -261.453 where: short stacking energy: -114.329 Base-Backbone interact. energy: -0.602 local terms energy: -124.924172 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -26.621 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -26.397 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 783 Temperature: 1.050000 Total energy: -360.710734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.710734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.775732 (E_RNA) where: Base-Base interactions energy: -250.446 where: short stacking energy: -99.396 Base-Backbone interact. energy: -1.777 local terms energy: -108.552474 where: bonds (distance) C4'-P energy: -20.311 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -24.696 flat angles P-C4'-P energy: -16.858 tors. eta vs tors. theta energy: -19.770 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 783 Temperature: 1.100000 Total energy: -355.775298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.775298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.871227 (E_RNA) where: Base-Base interactions energy: -243.803 where: short stacking energy: -100.779 Base-Backbone interact. energy: -0.272 local terms energy: -111.830057 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -26.765 flat angles P-C4'-P energy: -13.559 tors. eta vs tors. theta energy: -23.496 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 783 Temperature: 1.150000 Total energy: -333.560112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.560112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.678845 (E_RNA) where: Base-Base interactions energy: -235.853 where: short stacking energy: -94.405 Base-Backbone interact. energy: -0.001 local terms energy: -97.824640 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -14.775 flat angles P-C4'-P energy: -14.983 tors. eta vs tors. theta energy: -17.670 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 783 Temperature: 1.200000 Total energy: -315.832501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.832501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.310739 (E_RNA) where: Base-Base interactions energy: -223.487 where: short stacking energy: -87.019 Base-Backbone interact. energy: -0.472 local terms energy: -92.351932 where: bonds (distance) C4'-P energy: -14.631 bonds (distance) P-C4' energy: -30.355 flat angles C4'-P-C4' energy: -14.104 flat angles P-C4'-P energy: -16.643 tors. eta vs tors. theta energy: -16.619 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 783 Temperature: 1.250000 Total energy: -329.206983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.206983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.416154 (E_RNA) where: Base-Base interactions energy: -231.567 where: short stacking energy: -89.145 Base-Backbone interact. energy: -1.295 local terms energy: -96.553730 where: bonds (distance) C4'-P energy: -21.317 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -25.198 flat angles P-C4'-P energy: -11.631 tors. eta vs tors. theta energy: -15.096 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 783 Temperature: 1.300000 Total energy: -305.849037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.849037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.088366 (E_RNA) where: Base-Base interactions energy: -210.503 where: short stacking energy: -93.905 Base-Backbone interact. energy: -0.223 local terms energy: -100.361974 where: bonds (distance) C4'-P energy: -17.094 bonds (distance) P-C4' energy: -21.024 flat angles C4'-P-C4' energy: -22.953 flat angles P-C4'-P energy: -16.235 tors. eta vs tors. theta energy: -23.056 Dist. restrs. and SS energy: 5.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 783 Temperature: 1.350000 Total energy: -310.248503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.248503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.656485 (E_RNA) where: Base-Base interactions energy: -218.005 where: short stacking energy: -82.953 Base-Backbone interact. energy: -0.649 local terms energy: -92.002470 where: bonds (distance) C4'-P energy: -17.467 bonds (distance) P-C4' energy: -19.466 flat angles C4'-P-C4' energy: -26.689 flat angles P-C4'-P energy: -13.305 tors. eta vs tors. theta energy: -15.075 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 784 Temperature: 0.900000 Total energy: -430.983257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.983257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.141086 (E_RNA) where: Base-Base interactions energy: -295.065 where: short stacking energy: -127.727 Base-Backbone interact. energy: -1.283 local terms energy: -134.793985 where: bonds (distance) C4'-P energy: -28.608 bonds (distance) P-C4' energy: -23.872 flat angles C4'-P-C4' energy: -27.883 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -31.672 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 784 Temperature: 0.950000 Total energy: -427.982507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.982507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.163010 (E_RNA) where: Base-Base interactions energy: -296.134 where: short stacking energy: -118.156 Base-Backbone interact. energy: -2.295 local terms energy: -129.733165 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -26.290 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -29.306 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 784 Temperature: 1.000000 Total energy: -369.600147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.600147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.645979 (E_RNA) where: Base-Base interactions energy: -260.121 where: short stacking energy: -118.844 Base-Backbone interact. energy: -0.922 local terms energy: -108.602815 where: bonds (distance) C4'-P energy: -19.410 bonds (distance) P-C4' energy: -23.804 flat angles C4'-P-C4' energy: -25.636 flat angles P-C4'-P energy: -15.140 tors. eta vs tors. theta energy: -24.612 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 784 Temperature: 1.050000 Total energy: -359.955424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.955424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.039289 (E_RNA) where: Base-Base interactions energy: -244.979 where: short stacking energy: -104.162 Base-Backbone interact. energy: -0.107 local terms energy: -114.953368 where: bonds (distance) C4'-P energy: -24.522 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -25.826 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -20.891 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 784 Temperature: 1.100000 Total energy: -324.749783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.749783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.808399 (E_RNA) where: Base-Base interactions energy: -239.155 where: short stacking energy: -96.896 Base-Backbone interact. energy: -0.930 local terms energy: -85.694802 where: bonds (distance) C4'-P energy: -15.199 bonds (distance) P-C4' energy: -16.811 flat angles C4'-P-C4' energy: -19.563 flat angles P-C4'-P energy: -15.289 tors. eta vs tors. theta energy: -18.833 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.971 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 784 Temperature: 1.150000 Total energy: -361.359301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.359301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.452003 (E_RNA) where: Base-Base interactions energy: -245.497 where: short stacking energy: -108.415 Base-Backbone interact. energy: -0.289 local terms energy: -115.864509 where: bonds (distance) C4'-P energy: -18.187 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: -25.696 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 784 Temperature: 1.200000 Total energy: -352.310238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.310238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.452345 (E_RNA) where: Base-Base interactions energy: -241.303 where: short stacking energy: -95.324 Base-Backbone interact. energy: -1.212 local terms energy: -109.937287 where: bonds (distance) C4'-P energy: -23.057 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -25.069 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: -18.370 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 784 Temperature: 1.250000 Total energy: -304.899520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.899520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.950376 (E_RNA) where: Base-Base interactions energy: -209.659 where: short stacking energy: -82.815 Base-Backbone interact. energy: 0.484 local terms energy: -95.775180 where: bonds (distance) C4'-P energy: -17.085 bonds (distance) P-C4' energy: -17.900 flat angles C4'-P-C4' energy: -22.856 flat angles P-C4'-P energy: -18.991 tors. eta vs tors. theta energy: -18.942 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 784 Temperature: 1.300000 Total energy: -286.717511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.717511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.772761 (E_RNA) where: Base-Base interactions energy: -205.681 where: short stacking energy: -74.803 Base-Backbone interact. energy: -0.241 local terms energy: -80.850975 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -16.599 flat angles C4'-P-C4' energy: -18.823 flat angles P-C4'-P energy: -12.349 tors. eta vs tors. theta energy: -11.403 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 784 Temperature: 1.350000 Total energy: -273.022205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.022205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.132965 (E_RNA) where: Base-Base interactions energy: -193.767 where: short stacking energy: -82.766 Base-Backbone interact. energy: -1.137 local terms energy: -84.229310 where: bonds (distance) C4'-P energy: -16.433 bonds (distance) P-C4' energy: -21.580 flat angles C4'-P-C4' energy: -19.078 flat angles P-C4'-P energy: -13.424 tors. eta vs tors. theta energy: -13.714 Dist. restrs. and SS energy: 6.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 785 Temperature: 0.900000 Total energy: -419.816568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.816568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.861076 (E_RNA) where: Base-Base interactions energy: -293.302 where: short stacking energy: -128.640 Base-Backbone interact. energy: -1.722 local terms energy: -124.837378 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -25.943 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -29.886 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 785 Temperature: 0.950000 Total energy: -419.343469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.343469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.406014 (E_RNA) where: Base-Base interactions energy: -285.769 where: short stacking energy: -117.458 Base-Backbone interact. energy: -0.891 local terms energy: -132.746499 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -30.807 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 785 Temperature: 1.000000 Total energy: -384.102724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.102724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.558565 (E_RNA) where: Base-Base interactions energy: -261.529 where: short stacking energy: -113.797 Base-Backbone interact. energy: 0.434 local terms energy: -124.339918 where: bonds (distance) C4'-P energy: -21.703 bonds (distance) P-C4' energy: -30.262 flat angles C4'-P-C4' energy: -27.346 flat angles P-C4'-P energy: -18.016 tors. eta vs tors. theta energy: -27.013 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.877 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 785 Temperature: 1.050000 Total energy: -342.674121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.674121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.691201 (E_RNA) where: Base-Base interactions energy: -235.703 where: short stacking energy: -98.538 Base-Backbone interact. energy: -0.500 local terms energy: -107.648548 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -21.919 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -17.368 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.161 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 785 Temperature: 1.100000 Total energy: -363.665405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.665405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.731005 (E_RNA) where: Base-Base interactions energy: -252.215 where: short stacking energy: -109.232 Base-Backbone interact. energy: -0.169 local terms energy: -111.346669 where: bonds (distance) C4'-P energy: -18.382 bonds (distance) P-C4' energy: -21.379 flat angles C4'-P-C4' energy: -24.986 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -25.634 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 785 Temperature: 1.150000 Total energy: -336.870968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.870968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.186696 (E_RNA) where: Base-Base interactions energy: -232.226 where: short stacking energy: -89.580 Base-Backbone interact. energy: -1.147 local terms energy: -103.813870 where: bonds (distance) C4'-P energy: -18.577 bonds (distance) P-C4' energy: -28.922 flat angles C4'-P-C4' energy: -21.858 flat angles P-C4'-P energy: -13.527 tors. eta vs tors. theta energy: -20.930 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 785 Temperature: 1.200000 Total energy: -344.517005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.517005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.667586 (E_RNA) where: Base-Base interactions energy: -243.001 where: short stacking energy: -96.288 Base-Backbone interact. energy: -1.015 local terms energy: -101.123607 where: bonds (distance) C4'-P energy: -16.183 bonds (distance) P-C4' energy: -22.372 flat angles C4'-P-C4' energy: -26.582 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -16.578 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 785 Temperature: 1.250000 Total energy: -288.250002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.250002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.319652 (E_RNA) where: Base-Base interactions energy: -206.303 where: short stacking energy: -71.000 Base-Backbone interact. energy: -0.845 local terms energy: -81.171733 where: bonds (distance) C4'-P energy: -19.265 bonds (distance) P-C4' energy: -22.286 flat angles C4'-P-C4' energy: -18.959 flat angles P-C4'-P energy: -14.638 tors. eta vs tors. theta energy: -6.024 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 785 Temperature: 1.300000 Total energy: -293.359056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.359056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.829604 (E_RNA) where: Base-Base interactions energy: -200.705 where: short stacking energy: -76.338 Base-Backbone interact. energy: 0.906 local terms energy: -94.030478 where: bonds (distance) C4'-P energy: -18.882 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -23.044 flat angles P-C4'-P energy: -11.888 tors. eta vs tors. theta energy: -15.532 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 785 Temperature: 1.350000 Total energy: -274.340089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.340089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.721056 (E_RNA) where: Base-Base interactions energy: -193.267 where: short stacking energy: -73.222 Base-Backbone interact. energy: -0.344 local terms energy: -90.613912 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -19.182 flat angles C4'-P-C4' energy: -18.851 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -9.002 Dist. restrs. and SS energy: 8.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.503 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 786 Temperature: 0.900000 Total energy: -421.899137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.899137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.148269 (E_RNA) where: Base-Base interactions energy: -295.572 where: short stacking energy: -119.710 Base-Backbone interact. energy: -2.860 local terms energy: -123.716451 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -27.521 flat angles P-C4'-P energy: -19.574 tors. eta vs tors. theta energy: -28.485 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 786 Temperature: 0.950000 Total energy: -409.767982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.767982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.990915 (E_RNA) where: Base-Base interactions energy: -282.684 where: short stacking energy: -121.476 Base-Backbone interact. energy: 0.459 local terms energy: -127.765919 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -29.996 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 786 Temperature: 1.000000 Total energy: -392.774954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.774954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.978851 (E_RNA) where: Base-Base interactions energy: -273.672 where: short stacking energy: -128.273 Base-Backbone interact. energy: -0.907 local terms energy: -119.126451 where: bonds (distance) C4'-P energy: -20.286 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -28.428 flat angles P-C4'-P energy: -18.275 tors. eta vs tors. theta energy: -25.305 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.726 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 786 Temperature: 1.050000 Total energy: -359.129057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.129057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.156651 (E_RNA) where: Base-Base interactions energy: -253.474 where: short stacking energy: -104.841 Base-Backbone interact. energy: -0.561 local terms energy: -105.378847 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -20.385 flat angles P-C4'-P energy: -16.440 tors. eta vs tors. theta energy: -16.200 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 786 Temperature: 1.100000 Total energy: -367.509423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.509423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.642443 (E_RNA) where: Base-Base interactions energy: -252.199 where: short stacking energy: -111.387 Base-Backbone interact. energy: -0.322 local terms energy: -115.121459 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -20.386 flat angles C4'-P-C4' energy: -27.373 flat angles P-C4'-P energy: -16.608 tors. eta vs tors. theta energy: -25.344 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 786 Temperature: 1.150000 Total energy: -345.293953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.293953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.574362 (E_RNA) where: Base-Base interactions energy: -239.924 where: short stacking energy: -97.060 Base-Backbone interact. energy: -0.474 local terms energy: -105.632492 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -24.061 flat angles P-C4'-P energy: -16.341 tors. eta vs tors. theta energy: -20.657 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 786 Temperature: 1.200000 Total energy: -349.112673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.112673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.300705 (E_RNA) where: Base-Base interactions energy: -240.233 where: short stacking energy: -102.270 Base-Backbone interact. energy: -0.923 local terms energy: -108.550784 where: bonds (distance) C4'-P energy: -20.378 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -22.301 flat angles P-C4'-P energy: -13.593 tors. eta vs tors. theta energy: -25.915 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 786 Temperature: 1.250000 Total energy: -303.651904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.651904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.016629 (E_RNA) where: Base-Base interactions energy: -204.887 where: short stacking energy: -74.936 Base-Backbone interact. energy: -0.211 local terms energy: -100.560804 where: bonds (distance) C4'-P energy: -21.280 bonds (distance) P-C4' energy: -31.328 flat angles C4'-P-C4' energy: -25.720 flat angles P-C4'-P energy: -10.770 tors. eta vs tors. theta energy: -11.463 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.642 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 786 Temperature: 1.300000 Total energy: -271.560624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.560624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.610968 (E_RNA) where: Base-Base interactions energy: -197.279 where: short stacking energy: -71.141 Base-Backbone interact. energy: -0.778 local terms energy: -80.737310 where: bonds (distance) C4'-P energy: -19.106 bonds (distance) P-C4' energy: -19.601 flat angles C4'-P-C4' energy: -28.401 flat angles P-C4'-P energy: -5.866 tors. eta vs tors. theta energy: -7.763 Dist. restrs. and SS energy: 6.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.183 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 786 Temperature: 1.350000 Total energy: -290.167382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.167382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.500503 (E_RNA) where: Base-Base interactions energy: -207.988 where: short stacking energy: -80.214 Base-Backbone interact. energy: -0.606 local terms energy: -81.906256 where: bonds (distance) C4'-P energy: -13.095 bonds (distance) P-C4' energy: -21.157 flat angles C4'-P-C4' energy: -19.147 flat angles P-C4'-P energy: -17.047 tors. eta vs tors. theta energy: -11.460 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 787 Temperature: 0.900000 Total energy: -424.256781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.256781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.346936 (E_RNA) where: Base-Base interactions energy: -301.237 where: short stacking energy: -133.901 Base-Backbone interact. energy: -0.573 local terms energy: -122.536191 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -22.348 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -31.259 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 787 Temperature: 0.950000 Total energy: -406.633445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.633445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.691460 (E_RNA) where: Base-Base interactions energy: -285.207 where: short stacking energy: -121.795 Base-Backbone interact. energy: -1.459 local terms energy: -120.025861 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -16.541 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -27.387 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 787 Temperature: 1.000000 Total energy: -392.512919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.512919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.742555 (E_RNA) where: Base-Base interactions energy: -268.876 where: short stacking energy: -115.083 Base-Backbone interact. energy: -0.535 local terms energy: -123.331034 where: bonds (distance) C4'-P energy: -24.630 bonds (distance) P-C4' energy: -26.149 flat angles C4'-P-C4' energy: -28.737 flat angles P-C4'-P energy: -13.078 tors. eta vs tors. theta energy: -30.737 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 787 Temperature: 1.050000 Total energy: -339.004115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.004115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.073232 (E_RNA) where: Base-Base interactions energy: -230.713 where: short stacking energy: -95.981 Base-Backbone interact. energy: -0.238 local terms energy: -108.122162 where: bonds (distance) C4'-P energy: -19.020 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -25.344 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -19.643 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 787 Temperature: 1.100000 Total energy: -336.854355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.854355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.986550 (E_RNA) where: Base-Base interactions energy: -233.444 where: short stacking energy: -98.740 Base-Backbone interact. energy: -0.132 local terms energy: -103.410854 where: bonds (distance) C4'-P energy: -22.300 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -19.864 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -17.040 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 787 Temperature: 1.150000 Total energy: -362.649060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.649060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.715855 (E_RNA) where: Base-Base interactions energy: -244.499 where: short stacking energy: -98.751 Base-Backbone interact. energy: -0.785 local terms energy: -117.432090 where: bonds (distance) C4'-P energy: -20.825 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -27.572 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: -23.733 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 787 Temperature: 1.200000 Total energy: -324.421356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.421356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.508452 (E_RNA) where: Base-Base interactions energy: -228.697 where: short stacking energy: -83.301 Base-Backbone interact. energy: 0.981 local terms energy: -96.792281 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -18.954 flat angles C4'-P-C4' energy: -16.951 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -19.612 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 787 Temperature: 1.250000 Total energy: -315.426302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.426302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.624994 (E_RNA) where: Base-Base interactions energy: -218.149 where: short stacking energy: -89.817 Base-Backbone interact. energy: 0.240 local terms energy: -98.224026 where: bonds (distance) C4'-P energy: -16.355 bonds (distance) P-C4' energy: -24.429 flat angles C4'-P-C4' energy: -23.214 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -13.269 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 787 Temperature: 1.300000 Total energy: -294.450001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.450001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.017037 (E_RNA) where: Base-Base interactions energy: -208.642 where: short stacking energy: -85.965 Base-Backbone interact. energy: -0.620 local terms energy: -94.543225 where: bonds (distance) C4'-P energy: -17.218 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -26.256 flat angles P-C4'-P energy: -17.119 tors. eta vs tors. theta energy: -9.400 Dist. restrs. and SS energy: 6.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.788 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 787 Temperature: 1.350000 Total energy: -288.486477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.486477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.030895 (E_RNA) where: Base-Base interactions energy: -204.586 where: short stacking energy: -82.291 Base-Backbone interact. energy: 0.768 local terms energy: -85.212492 where: bonds (distance) C4'-P energy: -14.727 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -19.766 flat angles P-C4'-P energy: -15.137 tors. eta vs tors. theta energy: -9.926 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 788 Temperature: 0.900000 Total energy: -433.579290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.579290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.687352 (E_RNA) where: Base-Base interactions energy: -302.630 where: short stacking energy: -138.790 Base-Backbone interact. energy: -0.863 local terms energy: -130.194744 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -25.966 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -32.871 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 788 Temperature: 0.950000 Total energy: -400.235795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.235795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.235795 (E_RNA) where: Base-Base interactions energy: -278.695 where: short stacking energy: -103.829 Base-Backbone interact. energy: -2.080 local terms energy: -119.460211 where: bonds (distance) C4'-P energy: -25.180 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -25.383 flat angles P-C4'-P energy: -17.964 tors. eta vs tors. theta energy: -23.328 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 788 Temperature: 1.000000 Total energy: -394.059174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.059174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.111516 (E_RNA) where: Base-Base interactions energy: -273.907 where: short stacking energy: -112.583 Base-Backbone interact. energy: -1.887 local terms energy: -118.522321 where: bonds (distance) C4'-P energy: -27.391 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -26.752 flat angles P-C4'-P energy: -13.926 tors. eta vs tors. theta energy: -24.939 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 788 Temperature: 1.050000 Total energy: -336.644636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.644636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.817310 (E_RNA) where: Base-Base interactions energy: -233.284 where: short stacking energy: -95.906 Base-Backbone interact. energy: -0.769 local terms energy: -102.764205 where: bonds (distance) C4'-P energy: -21.823 bonds (distance) P-C4' energy: -24.646 flat angles C4'-P-C4' energy: -21.027 flat angles P-C4'-P energy: -16.421 tors. eta vs tors. theta energy: -18.848 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 788 Temperature: 1.100000 Total energy: -369.967741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.967741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.504698 (E_RNA) where: Base-Base interactions energy: -238.822 where: short stacking energy: -106.965 Base-Backbone interact. energy: -0.093 local terms energy: -131.589823 where: bonds (distance) C4'-P energy: -27.424 bonds (distance) P-C4' energy: -29.760 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -25.749 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 788 Temperature: 1.150000 Total energy: -340.123191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.123191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.339940 (E_RNA) where: Base-Base interactions energy: -236.356 where: short stacking energy: -90.426 Base-Backbone interact. energy: -2.131 local terms energy: -102.532826 where: bonds (distance) C4'-P energy: -23.761 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -22.568 flat angles P-C4'-P energy: -14.716 tors. eta vs tors. theta energy: -16.561 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.681 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 788 Temperature: 1.200000 Total energy: -315.840214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.840214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.516742 (E_RNA) where: Base-Base interactions energy: -211.411 where: short stacking energy: -83.455 Base-Backbone interact. energy: -0.936 local terms energy: -105.244561 where: bonds (distance) C4'-P energy: -22.038 bonds (distance) P-C4' energy: -28.059 flat angles C4'-P-C4' energy: -23.226 flat angles P-C4'-P energy: -14.050 tors. eta vs tors. theta energy: -17.872 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.075 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 788 Temperature: 1.250000 Total energy: -327.289303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.289303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.484912 (E_RNA) where: Base-Base interactions energy: -240.603 where: short stacking energy: -88.398 Base-Backbone interact. energy: -1.417 local terms energy: -86.916385 where: bonds (distance) C4'-P energy: -18.611 bonds (distance) P-C4' energy: -17.587 flat angles C4'-P-C4' energy: -23.618 flat angles P-C4'-P energy: -8.829 tors. eta vs tors. theta energy: -18.272 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.451 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 788 Temperature: 1.300000 Total energy: -263.061829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.061829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.298478 (E_RNA) where: Base-Base interactions energy: -182.181 where: short stacking energy: -68.446 Base-Backbone interact. energy: -0.377 local terms energy: -80.739634 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -25.364 flat angles C4'-P-C4' energy: -21.231 flat angles P-C4'-P energy: 1.703 tors. eta vs tors. theta energy: -14.621 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 788 Temperature: 1.350000 Total energy: -297.470264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.470264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.451488 (E_RNA) where: Base-Base interactions energy: -198.849 where: short stacking energy: -83.993 Base-Backbone interact. energy: -0.358 local terms energy: -106.469752 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -23.621 flat angles C4'-P-C4' energy: -21.375 flat angles P-C4'-P energy: -15.087 tors. eta vs tors. theta energy: -20.159 Dist. restrs. and SS energy: 7.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 789 Temperature: 0.900000 Total energy: -431.051513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.051513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.055484 (E_RNA) where: Base-Base interactions energy: -302.995 where: short stacking energy: -131.295 Base-Backbone interact. energy: -1.764 local terms energy: -126.295822 where: bonds (distance) C4'-P energy: -23.098 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -25.166 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -33.228 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 789 Temperature: 0.950000 Total energy: -400.324043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.324043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.608767 (E_RNA) where: Base-Base interactions energy: -274.409 where: short stacking energy: -113.669 Base-Backbone interact. energy: 0.034 local terms energy: -126.234063 where: bonds (distance) C4'-P energy: -28.874 bonds (distance) P-C4' energy: -21.181 flat angles C4'-P-C4' energy: -25.381 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -27.826 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 789 Temperature: 1.000000 Total energy: -393.406076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.406076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.655727 (E_RNA) where: Base-Base interactions energy: -277.603 where: short stacking energy: -117.737 Base-Backbone interact. energy: -0.018 local terms energy: -116.366772 where: bonds (distance) C4'-P energy: -22.990 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -27.469 flat angles P-C4'-P energy: -13.391 tors. eta vs tors. theta energy: -25.975 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 789 Temperature: 1.050000 Total energy: -353.052094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.052094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.144910 (E_RNA) where: Base-Base interactions energy: -238.746 where: short stacking energy: -99.388 Base-Backbone interact. energy: -0.099 local terms energy: -114.300036 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -22.600 flat angles C4'-P-C4' energy: -27.550 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -25.339 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 789 Temperature: 1.100000 Total energy: -325.088737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.088737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.533591 (E_RNA) where: Base-Base interactions energy: -227.989 where: short stacking energy: -98.263 Base-Backbone interact. energy: 2.461 local terms energy: -100.005134 where: bonds (distance) C4'-P energy: -20.425 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -23.051 flat angles P-C4'-P energy: -19.074 tors. eta vs tors. theta energy: -15.146 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 789 Temperature: 1.150000 Total energy: -360.999511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.999511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.069187 (E_RNA) where: Base-Base interactions energy: -254.647 where: short stacking energy: -99.763 Base-Backbone interact. energy: -0.594 local terms energy: -109.236017 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -24.435 flat angles P-C4'-P energy: -15.698 tors. eta vs tors. theta energy: -19.766 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.408 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 789 Temperature: 1.200000 Total energy: -309.606074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.606074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.831387 (E_RNA) where: Base-Base interactions energy: -216.496 where: short stacking energy: -82.200 Base-Backbone interact. energy: -0.209 local terms energy: -93.126621 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -19.606 flat angles C4'-P-C4' energy: -19.030 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -8.623 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 789 Temperature: 1.250000 Total energy: -328.909237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.909237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.199344 (E_RNA) where: Base-Base interactions energy: -227.532 where: short stacking energy: -86.222 Base-Backbone interact. energy: -1.068 local terms energy: -100.860420 where: bonds (distance) C4'-P energy: -13.211 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -22.385 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -19.988 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 789 Temperature: 1.300000 Total energy: -300.998545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.998545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.140101 (E_RNA) where: Base-Base interactions energy: -217.103 where: short stacking energy: -90.447 Base-Backbone interact. energy: 0.014 local terms energy: -84.051253 where: bonds (distance) C4'-P energy: -20.289 bonds (distance) P-C4' energy: -16.398 flat angles C4'-P-C4' energy: -21.259 flat angles P-C4'-P energy: -11.270 tors. eta vs tors. theta energy: -14.835 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 789 Temperature: 1.350000 Total energy: -282.675036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.675036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.089859 (E_RNA) where: Base-Base interactions energy: -191.011 where: short stacking energy: -79.634 Base-Backbone interact. energy: -1.186 local terms energy: -96.925872 where: bonds (distance) C4'-P energy: -22.213 bonds (distance) P-C4' energy: -20.989 flat angles C4'-P-C4' energy: -26.306 flat angles P-C4'-P energy: -13.813 tors. eta vs tors. theta energy: -13.605 Dist. restrs. and SS energy: 6.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 790 Temperature: 0.900000 Total energy: -420.077200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.077200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.118932 (E_RNA) where: Base-Base interactions energy: -292.292 where: short stacking energy: -129.010 Base-Backbone interact. energy: 0.324 local terms energy: -128.150560 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -26.374 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -30.862 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 790 Temperature: 0.950000 Total energy: -401.797817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.797817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.137189 (E_RNA) where: Base-Base interactions energy: -284.465 where: short stacking energy: -119.749 Base-Backbone interact. energy: -1.049 local terms energy: -116.622969 where: bonds (distance) C4'-P energy: -21.517 bonds (distance) P-C4' energy: -17.746 flat angles C4'-P-C4' energy: -27.505 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: -31.278 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 790 Temperature: 1.000000 Total energy: -416.269335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.269335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.307334 (E_RNA) where: Base-Base interactions energy: -287.407 where: short stacking energy: -126.083 Base-Backbone interact. energy: -1.622 local terms energy: -127.278302 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -27.629 flat angles C4'-P-C4' energy: -25.136 flat angles P-C4'-P energy: -19.247 tors. eta vs tors. theta energy: -31.979 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 790 Temperature: 1.050000 Total energy: -357.731031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.731031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.955693 (E_RNA) where: Base-Base interactions energy: -233.032 where: short stacking energy: -102.413 Base-Backbone interact. energy: -0.138 local terms energy: -124.785744 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -24.409 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 790 Temperature: 1.100000 Total energy: -356.502244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.502244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.725833 (E_RNA) where: Base-Base interactions energy: -247.615 where: short stacking energy: -99.576 Base-Backbone interact. energy: 2.011 local terms energy: -111.387261 where: bonds (distance) C4'-P energy: -27.363 bonds (distance) P-C4' energy: -23.932 flat angles C4'-P-C4' energy: -25.200 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -16.530 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 790 Temperature: 1.150000 Total energy: -318.183116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.183116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.934152 (E_RNA) where: Base-Base interactions energy: -211.551 where: short stacking energy: -89.203 Base-Backbone interact. energy: -0.084 local terms energy: -107.299027 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -27.070 flat angles P-C4'-P energy: -17.569 tors. eta vs tors. theta energy: -15.425 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 790 Temperature: 1.200000 Total energy: -353.115101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.115101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.246369 (E_RNA) where: Base-Base interactions energy: -251.025 where: short stacking energy: -89.853 Base-Backbone interact. energy: -0.902 local terms energy: -103.124661 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -22.367 flat angles P-C4'-P energy: -11.604 tors. eta vs tors. theta energy: -19.995 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.805 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 790 Temperature: 1.250000 Total energy: -312.830578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.830578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.347061 (E_RNA) where: Base-Base interactions energy: -209.645 where: short stacking energy: -84.996 Base-Backbone interact. energy: -0.397 local terms energy: -103.520128 where: bonds (distance) C4'-P energy: -21.513 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -26.994 flat angles P-C4'-P energy: -16.131 tors. eta vs tors. theta energy: -15.354 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 790 Temperature: 1.300000 Total energy: -282.835825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.835825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.843923 (E_RNA) where: Base-Base interactions energy: -206.087 where: short stacking energy: -83.812 Base-Backbone interact. energy: -1.354 local terms energy: -82.517022 where: bonds (distance) C4'-P energy: -14.541 bonds (distance) P-C4' energy: -20.825 flat angles C4'-P-C4' energy: -25.373 flat angles P-C4'-P energy: -11.153 tors. eta vs tors. theta energy: -10.625 Dist. restrs. and SS energy: 6.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.114 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 790 Temperature: 1.350000 Total energy: -310.103226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.103226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.450206 (E_RNA) where: Base-Base interactions energy: -226.832 where: short stacking energy: -95.952 Base-Backbone interact. energy: -0.856 local terms energy: -82.761449 where: bonds (distance) C4'-P energy: -18.678 bonds (distance) P-C4' energy: -11.424 flat angles C4'-P-C4' energy: -25.415 flat angles P-C4'-P energy: -8.190 tors. eta vs tors. theta energy: -19.054 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 791 Temperature: 0.900000 Total energy: -421.352441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.352441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.668489 (E_RNA) where: Base-Base interactions energy: -287.461 where: short stacking energy: -127.135 Base-Backbone interact. energy: -2.038 local terms energy: -132.169042 where: bonds (distance) C4'-P energy: -24.220 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -16.496 tors. eta vs tors. theta energy: -36.638 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 791 Temperature: 0.950000 Total energy: -400.165088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.165088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.195339 (E_RNA) where: Base-Base interactions energy: -268.114 where: short stacking energy: -111.275 Base-Backbone interact. energy: -1.652 local terms energy: -130.429600 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -27.083 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -31.985 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 791 Temperature: 1.000000 Total energy: -401.763777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.763777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.050279 (E_RNA) where: Base-Base interactions energy: -272.822 where: short stacking energy: -112.829 Base-Backbone interact. energy: 1.921 local terms energy: -131.148864 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -28.274 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 791 Temperature: 1.050000 Total energy: -358.028164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.028164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.331349 (E_RNA) where: Base-Base interactions energy: -253.810 where: short stacking energy: -107.692 Base-Backbone interact. energy: -0.972 local terms energy: -103.862028 where: bonds (distance) C4'-P energy: -19.301 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -24.390 flat angles P-C4'-P energy: -16.221 tors. eta vs tors. theta energy: -19.949 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 791 Temperature: 1.100000 Total energy: -363.706379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.706379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.898593 (E_RNA) where: Base-Base interactions energy: -240.239 where: short stacking energy: -104.361 Base-Backbone interact. energy: -0.037 local terms energy: -123.622483 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -27.684 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -26.462 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 791 Temperature: 1.150000 Total energy: -349.044482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.044482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.301707 (E_RNA) where: Base-Base interactions energy: -245.563 where: short stacking energy: -97.249 Base-Backbone interact. energy: -1.511 local terms energy: -103.547011 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -24.559 flat angles C4'-P-C4' energy: -19.825 flat angles P-C4'-P energy: -17.797 tors. eta vs tors. theta energy: -19.010 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.319 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 791 Temperature: 1.200000 Total energy: -312.883365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.883365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.935223 (E_RNA) where: Base-Base interactions energy: -208.308 where: short stacking energy: -78.780 Base-Backbone interact. energy: 0.782 local terms energy: -105.409606 where: bonds (distance) C4'-P energy: -18.133 bonds (distance) P-C4' energy: -22.938 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -17.018 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 791 Temperature: 1.250000 Total energy: -310.513549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.513549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.790890 (E_RNA) where: Base-Base interactions energy: -208.993 where: short stacking energy: -78.928 Base-Backbone interact. energy: -1.885 local terms energy: -99.931053 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -20.564 flat angles P-C4'-P energy: -9.949 tors. eta vs tors. theta energy: -16.328 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 791 Temperature: 1.300000 Total energy: -262.488920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.488920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.713632 (E_RNA) where: Base-Base interactions energy: -172.568 where: short stacking energy: -71.886 Base-Backbone interact. energy: -0.745 local terms energy: -96.401006 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -17.126 flat angles P-C4'-P energy: -16.671 tors. eta vs tors. theta energy: -12.503 Dist. restrs. and SS energy: 7.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 791 Temperature: 1.350000 Total energy: -322.766482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.766482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.092666 (E_RNA) where: Base-Base interactions energy: -227.701 where: short stacking energy: -100.115 Base-Backbone interact. energy: 2.242 local terms energy: -97.634300 where: bonds (distance) C4'-P energy: -17.116 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -21.088 flat angles P-C4'-P energy: -14.901 tors. eta vs tors. theta energy: -19.917 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 792 Temperature: 0.900000 Total energy: -404.038959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.038959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.104163 (E_RNA) where: Base-Base interactions energy: -277.835 where: short stacking energy: -119.895 Base-Backbone interact. energy: -0.698 local terms energy: -125.571387 where: bonds (distance) C4'-P energy: -21.786 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -28.146 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -32.404 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 792 Temperature: 0.950000 Total energy: -413.718608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.718608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.983737 (E_RNA) where: Base-Base interactions energy: -292.441 where: short stacking energy: -125.941 Base-Backbone interact. energy: -1.995 local terms energy: -119.547262 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -22.484 flat angles P-C4'-P energy: -14.225 tors. eta vs tors. theta energy: -33.196 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 792 Temperature: 1.000000 Total energy: -381.352156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.352156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.589511 (E_RNA) where: Base-Base interactions energy: -272.393 where: short stacking energy: -116.549 Base-Backbone interact. energy: -0.513 local terms energy: -108.844438 where: bonds (distance) C4'-P energy: -17.889 bonds (distance) P-C4' energy: -23.667 flat angles C4'-P-C4' energy: -25.872 flat angles P-C4'-P energy: -16.491 tors. eta vs tors. theta energy: -24.926 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 792 Temperature: 1.050000 Total energy: -386.231250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.231250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.488376 (E_RNA) where: Base-Base interactions energy: -271.055 where: short stacking energy: -114.365 Base-Backbone interact. energy: -1.187 local terms energy: -114.245842 where: bonds (distance) C4'-P energy: -23.752 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -22.136 flat angles P-C4'-P energy: -16.743 tors. eta vs tors. theta energy: -25.636 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 792 Temperature: 1.100000 Total energy: -352.017844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.017844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.063088 (E_RNA) where: Base-Base interactions energy: -249.639 where: short stacking energy: -99.733 Base-Backbone interact. energy: 0.324 local terms energy: -104.530865 where: bonds (distance) C4'-P energy: -20.917 bonds (distance) P-C4' energy: -21.646 flat angles C4'-P-C4' energy: -26.457 flat angles P-C4'-P energy: -14.319 tors. eta vs tors. theta energy: -21.192 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.783 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 792 Temperature: 1.150000 Total energy: -352.860418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.860418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.905641 (E_RNA) where: Base-Base interactions energy: -234.214 where: short stacking energy: -103.872 Base-Backbone interact. energy: -0.044 local terms energy: -118.647118 where: bonds (distance) C4'-P energy: -25.094 bonds (distance) P-C4' energy: -21.518 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -15.698 tors. eta vs tors. theta energy: -25.322 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 792 Temperature: 1.200000 Total energy: -310.630964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.630964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.741912 (E_RNA) where: Base-Base interactions energy: -214.900 where: short stacking energy: -82.924 Base-Backbone interact. energy: 1.291 local terms energy: -97.132492 where: bonds (distance) C4'-P energy: -21.599 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -26.399 flat angles P-C4'-P energy: -10.683 tors. eta vs tors. theta energy: -11.159 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 792 Temperature: 1.250000 Total energy: -304.783156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.783156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.902192 (E_RNA) where: Base-Base interactions energy: -214.661 where: short stacking energy: -82.798 Base-Backbone interact. energy: 0.064 local terms energy: -90.305087 where: bonds (distance) C4'-P energy: -21.425 bonds (distance) P-C4' energy: -16.633 flat angles C4'-P-C4' energy: -25.119 flat angles P-C4'-P energy: -13.516 tors. eta vs tors. theta energy: -13.611 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 792 Temperature: 1.300000 Total energy: -320.994250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.994250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.010129 (E_RNA) where: Base-Base interactions energy: -221.098 where: short stacking energy: -88.620 Base-Backbone interact. energy: -0.188 local terms energy: -99.723661 where: bonds (distance) C4'-P energy: -18.158 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -22.016 flat angles P-C4'-P energy: -11.916 tors. eta vs tors. theta energy: -20.459 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 792 Temperature: 1.350000 Total energy: -255.793333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.793333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.880619 (E_RNA) where: Base-Base interactions energy: -187.848 where: short stacking energy: -72.943 Base-Backbone interact. energy: -0.668 local terms energy: -74.945132 where: bonds (distance) C4'-P energy: -11.902 bonds (distance) P-C4' energy: -19.217 flat angles C4'-P-C4' energy: -23.012 flat angles P-C4'-P energy: -10.982 tors. eta vs tors. theta energy: -9.832 Dist. restrs. and SS energy: 5.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.581 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 793 Temperature: 0.900000 Total energy: -414.702636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.702636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.796598 (E_RNA) where: Base-Base interactions energy: -282.880 where: short stacking energy: -117.386 Base-Backbone interact. energy: -0.452 local terms energy: -131.464511 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -28.654 flat angles C4'-P-C4' energy: -25.670 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -30.745 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 793 Temperature: 0.950000 Total energy: -415.951579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.951579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.227294 (E_RNA) where: Base-Base interactions energy: -298.046 where: short stacking energy: -123.950 Base-Backbone interact. energy: -2.421 local terms energy: -115.759881 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -27.022 flat angles P-C4'-P energy: -9.430 tors. eta vs tors. theta energy: -28.431 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 793 Temperature: 1.000000 Total energy: -355.716526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.716526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.801919 (E_RNA) where: Base-Base interactions energy: -244.045 where: short stacking energy: -87.464 Base-Backbone interact. energy: -0.334 local terms energy: -114.786845 where: bonds (distance) C4'-P energy: -22.929 bonds (distance) P-C4' energy: -23.487 flat angles C4'-P-C4' energy: -25.003 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -20.243 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.364 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 793 Temperature: 1.050000 Total energy: -372.421797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.421797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.637544 (E_RNA) where: Base-Base interactions energy: -251.047 where: short stacking energy: -106.685 Base-Backbone interact. energy: -0.934 local terms energy: -123.594602 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -26.971 flat angles P-C4'-P energy: -16.859 tors. eta vs tors. theta energy: -24.059 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.938 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 793 Temperature: 1.100000 Total energy: -375.434674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.434674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.712257 (E_RNA) where: Base-Base interactions energy: -264.445 where: short stacking energy: -109.503 Base-Backbone interact. energy: -2.312 local terms energy: -108.955572 where: bonds (distance) C4'-P energy: -17.265 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -18.423 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -24.029 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 793 Temperature: 1.150000 Total energy: -328.392474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.392474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.599716 (E_RNA) where: Base-Base interactions energy: -228.518 where: short stacking energy: -97.407 Base-Backbone interact. energy: -0.114 local terms energy: -100.113140 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -21.906 flat angles P-C4'-P energy: -15.231 tors. eta vs tors. theta energy: -18.999 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 793 Temperature: 1.200000 Total energy: -357.856065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.856065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.919844 (E_RNA) where: Base-Base interactions energy: -241.352 where: short stacking energy: -102.749 Base-Backbone interact. energy: -0.417 local terms energy: -116.150797 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -24.711 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -16.402 tors. eta vs tors. theta energy: -24.603 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 793 Temperature: 1.250000 Total energy: -337.887547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.887547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.506972 (E_RNA) where: Base-Base interactions energy: -221.749 where: short stacking energy: -94.676 Base-Backbone interact. energy: -1.196 local terms energy: -115.562132 where: bonds (distance) C4'-P energy: -23.321 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -24.632 flat angles P-C4'-P energy: -16.676 tors. eta vs tors. theta energy: -23.783 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 793 Temperature: 1.300000 Total energy: -326.945923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.945923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.022536 (E_RNA) where: Base-Base interactions energy: -226.199 where: short stacking energy: -93.436 Base-Backbone interact. energy: 0.612 local terms energy: -101.435095 where: bonds (distance) C4'-P energy: -17.315 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -21.062 flat angles P-C4'-P energy: -17.783 tors. eta vs tors. theta energy: -20.946 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 793 Temperature: 1.350000 Total energy: -264.610807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.610807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.233316 (E_RNA) where: Base-Base interactions energy: -183.135 where: short stacking energy: -75.269 Base-Backbone interact. energy: -1.117 local terms energy: -86.980918 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -17.197 flat angles C4'-P-C4' energy: -19.072 flat angles P-C4'-P energy: -13.148 tors. eta vs tors. theta energy: -14.467 Dist. restrs. and SS energy: 6.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 794 Temperature: 0.900000 Total energy: -428.955489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.955489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.079500 (E_RNA) where: Base-Base interactions energy: -297.227 where: short stacking energy: -126.455 Base-Backbone interact. energy: -1.921 local terms energy: -129.931185 where: bonds (distance) C4'-P energy: -21.740 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -17.414 tors. eta vs tors. theta energy: -33.143 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 794 Temperature: 0.950000 Total energy: -397.038960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.038960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.375070 (E_RNA) where: Base-Base interactions energy: -275.097 where: short stacking energy: -129.492 Base-Backbone interact. energy: 0.870 local terms energy: -123.148467 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -25.777 flat angles C4'-P-C4' energy: -25.169 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -29.287 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 794 Temperature: 1.000000 Total energy: -378.364813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.364813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.386546 (E_RNA) where: Base-Base interactions energy: -260.198 where: short stacking energy: -104.104 Base-Backbone interact. energy: -0.696 local terms energy: -117.852120 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -27.948 flat angles C4'-P-C4' energy: -23.196 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -24.964 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 794 Temperature: 1.050000 Total energy: -371.922091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.922091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.980636 (E_RNA) where: Base-Base interactions energy: -262.595 where: short stacking energy: -109.374 Base-Backbone interact. energy: -0.902 local terms energy: -108.952197 where: bonds (distance) C4'-P energy: -20.289 bonds (distance) P-C4' energy: -30.134 flat angles C4'-P-C4' energy: -22.787 flat angles P-C4'-P energy: -14.750 tors. eta vs tors. theta energy: -20.992 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 794 Temperature: 1.100000 Total energy: -372.751618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.751618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.837528 (E_RNA) where: Base-Base interactions energy: -263.191 where: short stacking energy: -104.822 Base-Backbone interact. energy: 1.983 local terms energy: -111.629645 where: bonds (distance) C4'-P energy: -23.360 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -22.795 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -22.492 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 794 Temperature: 1.150000 Total energy: -332.120105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.120105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.273401 (E_RNA) where: Base-Base interactions energy: -223.490 where: short stacking energy: -91.677 Base-Backbone interact. energy: -0.358 local terms energy: -108.426192 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -21.282 flat angles C4'-P-C4' energy: -24.660 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -17.577 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 794 Temperature: 1.200000 Total energy: -347.070589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.070589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.124189 (E_RNA) where: Base-Base interactions energy: -232.297 where: short stacking energy: -94.105 Base-Backbone interact. energy: -0.009 local terms energy: -114.818915 where: bonds (distance) C4'-P energy: -22.970 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -21.743 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -25.001 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 794 Temperature: 1.250000 Total energy: -322.203154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.203154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.828164 (E_RNA) where: Base-Base interactions energy: -213.343 where: short stacking energy: -87.014 Base-Backbone interact. energy: -1.108 local terms energy: -108.377118 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -22.183 flat angles P-C4'-P energy: -16.011 tors. eta vs tors. theta energy: -18.167 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 794 Temperature: 1.300000 Total energy: -304.832916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.832916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.043131 (E_RNA) where: Base-Base interactions energy: -210.397 where: short stacking energy: -83.006 Base-Backbone interact. energy: -0.242 local terms energy: -94.403359 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -30.172 flat angles C4'-P-C4' energy: -16.617 flat angles P-C4'-P energy: -9.917 tors. eta vs tors. theta energy: -16.551 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 794 Temperature: 1.350000 Total energy: -245.298230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.298230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.703481 (E_RNA) where: Base-Base interactions energy: -175.485 where: short stacking energy: -64.576 Base-Backbone interact. energy: -0.586 local terms energy: -77.632610 where: bonds (distance) C4'-P energy: -19.563 bonds (distance) P-C4' energy: -17.099 flat angles C4'-P-C4' energy: -14.756 flat angles P-C4'-P energy: -14.407 tors. eta vs tors. theta energy: -11.808 Dist. restrs. and SS energy: 8.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 795 Temperature: 0.900000 Total energy: -433.842692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.842692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.842692 (E_RNA) where: Base-Base interactions energy: -297.516 where: short stacking energy: -122.284 Base-Backbone interact. energy: -2.020 local terms energy: -134.305977 where: bonds (distance) C4'-P energy: -25.955 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -32.870 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 795 Temperature: 0.950000 Total energy: -409.224942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.224942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.270131 (E_RNA) where: Base-Base interactions energy: -287.006 where: short stacking energy: -114.583 Base-Backbone interact. energy: -2.432 local terms energy: -119.831442 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -25.379 flat angles P-C4'-P energy: -15.292 tors. eta vs tors. theta energy: -28.046 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 795 Temperature: 1.000000 Total energy: -374.806457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.806457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.097412 (E_RNA) where: Base-Base interactions energy: -262.084 where: short stacking energy: -108.323 Base-Backbone interact. energy: -0.306 local terms energy: -113.578165 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -18.170 flat angles C4'-P-C4' energy: -25.444 flat angles P-C4'-P energy: -18.563 tors. eta vs tors. theta energy: -26.274 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.870 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 795 Temperature: 1.050000 Total energy: -382.816705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.816705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.946103 (E_RNA) where: Base-Base interactions energy: -265.887 where: short stacking energy: -105.779 Base-Backbone interact. energy: -2.148 local terms energy: -114.911343 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -26.279 flat angles P-C4'-P energy: -18.520 tors. eta vs tors. theta energy: -24.090 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 795 Temperature: 1.100000 Total energy: -359.341096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.341096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.511501 (E_RNA) where: Base-Base interactions energy: -241.138 where: short stacking energy: -98.668 Base-Backbone interact. energy: 1.088 local terms energy: -119.461848 where: bonds (distance) C4'-P energy: -24.042 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -28.198 flat angles P-C4'-P energy: -14.186 tors. eta vs tors. theta energy: -25.806 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 795 Temperature: 1.150000 Total energy: -328.632189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.632189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.976760 (E_RNA) where: Base-Base interactions energy: -223.171 where: short stacking energy: -92.155 Base-Backbone interact. energy: -0.077 local terms energy: -105.729073 where: bonds (distance) C4'-P energy: -19.111 bonds (distance) P-C4' energy: -22.660 flat angles C4'-P-C4' energy: -24.778 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -18.485 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 795 Temperature: 1.200000 Total energy: -344.270454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.270454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.351067 (E_RNA) where: Base-Base interactions energy: -225.319 where: short stacking energy: -99.966 Base-Backbone interact. energy: -0.153 local terms energy: -118.986324 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -21.459 flat angles C4'-P-C4' energy: -27.888 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -26.799 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 795 Temperature: 1.250000 Total energy: -338.826909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.826909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.076150 (E_RNA) where: Base-Base interactions energy: -242.965 where: short stacking energy: -97.802 Base-Backbone interact. energy: -0.445 local terms energy: -95.666218 where: bonds (distance) C4'-P energy: -19.781 bonds (distance) P-C4' energy: -21.538 flat angles C4'-P-C4' energy: -23.733 flat angles P-C4'-P energy: -11.993 tors. eta vs tors. theta energy: -18.621 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 795 Temperature: 1.300000 Total energy: -301.940707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.940707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.148630 (E_RNA) where: Base-Base interactions energy: -212.195 where: short stacking energy: -79.076 Base-Backbone interact. energy: -0.834 local terms energy: -89.119356 where: bonds (distance) C4'-P energy: -19.169 bonds (distance) P-C4' energy: -19.923 flat angles C4'-P-C4' energy: -16.309 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -15.503 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 795 Temperature: 1.350000 Total energy: -256.399580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.399580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.841525 (E_RNA) where: Base-Base interactions energy: -189.958 where: short stacking energy: -79.110 Base-Backbone interact. energy: -1.111 local terms energy: -71.773114 where: bonds (distance) C4'-P energy: -15.257 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -12.056 flat angles P-C4'-P energy: -6.101 tors. eta vs tors. theta energy: -15.786 Dist. restrs. and SS energy: 6.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 796 Temperature: 0.900000 Total energy: -428.243686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.243686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.266265 (E_RNA) where: Base-Base interactions energy: -299.786 where: short stacking energy: -119.432 Base-Backbone interact. energy: -1.731 local terms energy: -126.749662 where: bonds (distance) C4'-P energy: -22.515 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -17.741 tors. eta vs tors. theta energy: -27.971 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 796 Temperature: 0.950000 Total energy: -410.999070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.999070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.017445 (E_RNA) where: Base-Base interactions energy: -275.824 where: short stacking energy: -120.999 Base-Backbone interact. energy: -1.143 local terms energy: -134.178223 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -22.549 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -32.376 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 796 Temperature: 1.000000 Total energy: -387.084348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.084348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.110946 (E_RNA) where: Base-Base interactions energy: -268.943 where: short stacking energy: -113.625 Base-Backbone interact. energy: 0.423 local terms energy: -119.465505 where: bonds (distance) C4'-P energy: -15.902 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -27.035 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.874 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 796 Temperature: 1.050000 Total energy: -395.734974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.734974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.908145 (E_RNA) where: Base-Base interactions energy: -276.360 where: short stacking energy: -109.949 Base-Backbone interact. energy: -1.649 local terms energy: -117.898821 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -23.011 flat angles P-C4'-P energy: -15.013 tors. eta vs tors. theta energy: -27.467 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 796 Temperature: 1.100000 Total energy: -324.628191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.628191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.187152 (E_RNA) where: Base-Base interactions energy: -221.629 where: short stacking energy: -84.940 Base-Backbone interact. energy: 2.976 local terms energy: -106.656230 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -22.879 flat angles P-C4'-P energy: -13.563 tors. eta vs tors. theta energy: -19.383 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 796 Temperature: 1.150000 Total energy: -355.864750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.864750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.031234 (E_RNA) where: Base-Base interactions energy: -244.597 where: short stacking energy: -97.920 Base-Backbone interact. energy: -0.837 local terms energy: -112.193111 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -7.133 tors. eta vs tors. theta energy: -26.212 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.596 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 796 Temperature: 1.200000 Total energy: -341.609797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.609797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.673906 (E_RNA) where: Base-Base interactions energy: -232.393 where: short stacking energy: -85.853 Base-Backbone interact. energy: -1.398 local terms energy: -107.882681 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -22.257 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -13.958 tors. eta vs tors. theta energy: -17.902 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 796 Temperature: 1.250000 Total energy: -337.856916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.856916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.876230 (E_RNA) where: Base-Base interactions energy: -234.051 where: short stacking energy: -104.602 Base-Backbone interact. energy: -0.088 local terms energy: -103.737248 where: bonds (distance) C4'-P energy: -14.728 bonds (distance) P-C4' energy: -24.258 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -12.860 tors. eta vs tors. theta energy: -23.798 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 796 Temperature: 1.300000 Total energy: -324.792103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.792103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.912108 (E_RNA) where: Base-Base interactions energy: -224.515 where: short stacking energy: -90.150 Base-Backbone interact. energy: -0.399 local terms energy: -99.997483 where: bonds (distance) C4'-P energy: -16.767 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -21.574 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -16.899 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 796 Temperature: 1.350000 Total energy: -276.754689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.754689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.790482 (E_RNA) where: Base-Base interactions energy: -191.792 where: short stacking energy: -85.122 Base-Backbone interact. energy: 1.163 local terms energy: -95.161563 where: bonds (distance) C4'-P energy: -18.270 bonds (distance) P-C4' energy: -29.101 flat angles C4'-P-C4' energy: -17.138 flat angles P-C4'-P energy: -15.758 tors. eta vs tors. theta energy: -14.895 Dist. restrs. and SS energy: 9.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 797 Temperature: 0.900000 Total energy: -407.137373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.137373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.196106 (E_RNA) where: Base-Base interactions energy: -289.109 where: short stacking energy: -121.291 Base-Backbone interact. energy: -2.569 local terms energy: -115.518297 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -27.651 flat angles C4'-P-C4' energy: -14.476 flat angles P-C4'-P energy: -16.197 tors. eta vs tors. theta energy: -30.226 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 797 Temperature: 0.950000 Total energy: -406.231669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.231669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.397634 (E_RNA) where: Base-Base interactions energy: -278.309 where: short stacking energy: -126.300 Base-Backbone interact. energy: -1.164 local terms energy: -126.925115 where: bonds (distance) C4'-P energy: -25.301 bonds (distance) P-C4' energy: -19.562 flat angles C4'-P-C4' energy: -25.463 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -33.342 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 797 Temperature: 1.000000 Total energy: -385.708397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.708397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.720731 (E_RNA) where: Base-Base interactions energy: -259.824 where: short stacking energy: -104.022 Base-Backbone interact. energy: 2.320 local terms energy: -128.216531 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -25.964 flat angles C4'-P-C4' energy: -26.466 flat angles P-C4'-P energy: -18.966 tors. eta vs tors. theta energy: -30.461 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 797 Temperature: 1.050000 Total energy: -379.272813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.272813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.520357 (E_RNA) where: Base-Base interactions energy: -270.740 where: short stacking energy: -111.417 Base-Backbone interact. energy: -1.406 local terms energy: -107.375189 where: bonds (distance) C4'-P energy: -20.097 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -25.459 flat angles P-C4'-P energy: -15.435 tors. eta vs tors. theta energy: -24.163 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 797 Temperature: 1.100000 Total energy: -345.498734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.498734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.655462 (E_RNA) where: Base-Base interactions energy: -234.390 where: short stacking energy: -99.072 Base-Backbone interact. energy: -0.571 local terms energy: -110.963923 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -26.506 flat angles P-C4'-P energy: -13.930 tors. eta vs tors. theta energy: -20.733 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 797 Temperature: 1.150000 Total energy: -355.115479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.115479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.429405 (E_RNA) where: Base-Base interactions energy: -253.601 where: short stacking energy: -97.410 Base-Backbone interact. energy: -0.918 local terms energy: -101.428424 where: bonds (distance) C4'-P energy: -21.765 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -21.147 flat angles P-C4'-P energy: -10.983 tors. eta vs tors. theta energy: -23.048 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 797 Temperature: 1.200000 Total energy: -337.853656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.853656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.962699 (E_RNA) where: Base-Base interactions energy: -233.972 where: short stacking energy: -87.901 Base-Backbone interact. energy: -0.032 local terms energy: -103.958271 where: bonds (distance) C4'-P energy: -22.328 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -13.424 tors. eta vs tors. theta energy: -13.468 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 797 Temperature: 1.250000 Total energy: -288.977092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.977092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.264840 (E_RNA) where: Base-Base interactions energy: -192.753 where: short stacking energy: -70.336 Base-Backbone interact. energy: -0.816 local terms energy: -95.696035 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -14.657 flat angles P-C4'-P energy: -7.874 tors. eta vs tors. theta energy: -22.586 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 797 Temperature: 1.300000 Total energy: -314.066084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.066084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.228581 (E_RNA) where: Base-Base interactions energy: -217.491 where: short stacking energy: -87.383 Base-Backbone interact. energy: -0.817 local terms energy: -95.920793 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -15.924 flat angles C4'-P-C4' energy: -21.896 flat angles P-C4'-P energy: -15.690 tors. eta vs tors. theta energy: -21.586 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 797 Temperature: 1.350000 Total energy: -263.184660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.184660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.999268 (E_RNA) where: Base-Base interactions energy: -187.372 where: short stacking energy: -78.088 Base-Backbone interact. energy: 2.768 local terms energy: -90.395604 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -17.970 flat angles C4'-P-C4' energy: -13.301 flat angles P-C4'-P energy: -17.990 tors. eta vs tors. theta energy: -15.298 Dist. restrs. and SS energy: 11.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 798 Temperature: 0.900000 Total energy: -418.459944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.459944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.559717 (E_RNA) where: Base-Base interactions energy: -288.315 where: short stacking energy: -123.518 Base-Backbone interact. energy: -1.418 local terms energy: -128.826599 where: bonds (distance) C4'-P energy: -26.410 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -25.291 flat angles P-C4'-P energy: -17.037 tors. eta vs tors. theta energy: -33.819 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 798 Temperature: 0.950000 Total energy: -395.562733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.562733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.572337 (E_RNA) where: Base-Base interactions energy: -265.151 where: short stacking energy: -102.562 Base-Backbone interact. energy: 0.882 local terms energy: -131.303719 where: bonds (distance) C4'-P energy: -30.748 bonds (distance) P-C4' energy: -25.743 flat angles C4'-P-C4' energy: -29.398 flat angles P-C4'-P energy: -16.127 tors. eta vs tors. theta energy: -29.288 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 798 Temperature: 1.000000 Total energy: -385.835402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.835402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.891984 (E_RNA) where: Base-Base interactions energy: -263.564 where: short stacking energy: -101.235 Base-Backbone interact. energy: -1.115 local terms energy: -121.213171 where: bonds (distance) C4'-P energy: -26.142 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -14.364 tors. eta vs tors. theta energy: -24.282 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 798 Temperature: 1.050000 Total energy: -368.389214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.389214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.791171 (E_RNA) where: Base-Base interactions energy: -252.521 where: short stacking energy: -103.310 Base-Backbone interact. energy: -0.503 local terms energy: -119.168922 where: bonds (distance) C4'-P energy: -18.588 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -27.370 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -24.859 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.402 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 798 Temperature: 1.100000 Total energy: -361.183713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.183713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.348878 (E_RNA) where: Base-Base interactions energy: -246.537 where: short stacking energy: -106.695 Base-Backbone interact. energy: -0.863 local terms energy: -114.237450 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -19.847 flat angles P-C4'-P energy: -16.750 tors. eta vs tors. theta energy: -24.392 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 798 Temperature: 1.150000 Total energy: -330.388355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.388355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.390829 (E_RNA) where: Base-Base interactions energy: -229.306 where: short stacking energy: -93.668 Base-Backbone interact. energy: -0.635 local terms energy: -100.450218 where: bonds (distance) C4'-P energy: -17.710 bonds (distance) P-C4' energy: -20.258 flat angles C4'-P-C4' energy: -25.851 flat angles P-C4'-P energy: -14.056 tors. eta vs tors. theta energy: -22.575 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 798 Temperature: 1.200000 Total energy: -313.517908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.517908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.787127 (E_RNA) where: Base-Base interactions energy: -215.894 where: short stacking energy: -80.166 Base-Backbone interact. energy: 0.407 local terms energy: -98.299736 where: bonds (distance) C4'-P energy: -26.501 bonds (distance) P-C4' energy: -16.460 flat angles C4'-P-C4' energy: -23.909 flat angles P-C4'-P energy: -13.494 tors. eta vs tors. theta energy: -17.935 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 798 Temperature: 1.250000 Total energy: -289.212132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.212132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.317059 (E_RNA) where: Base-Base interactions energy: -197.122 where: short stacking energy: -81.014 Base-Backbone interact. energy: 2.026 local terms energy: -94.221743 where: bonds (distance) C4'-P energy: -17.427 bonds (distance) P-C4' energy: -21.133 flat angles C4'-P-C4' energy: -22.733 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -12.051 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 798 Temperature: 1.300000 Total energy: -321.682799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.682799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.281737 (E_RNA) where: Base-Base interactions energy: -220.330 where: short stacking energy: -90.176 Base-Backbone interact. energy: -0.311 local terms energy: -101.640708 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -20.778 flat angles C4'-P-C4' energy: -23.219 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -19.294 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 798 Temperature: 1.350000 Total energy: -277.587182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.587182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.534513 (E_RNA) where: Base-Base interactions energy: -190.303 where: short stacking energy: -80.102 Base-Backbone interact. energy: -0.756 local terms energy: -94.475791 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -17.717 flat angles C4'-P-C4' energy: -21.710 flat angles P-C4'-P energy: -17.418 tors. eta vs tors. theta energy: -14.463 Dist. restrs. and SS energy: 7.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 799 Temperature: 0.900000 Total energy: -418.031564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.031564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.298039 (E_RNA) where: Base-Base interactions energy: -297.181 where: short stacking energy: -127.435 Base-Backbone interact. energy: -0.551 local terms energy: -120.566110 where: bonds (distance) C4'-P energy: -24.651 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -24.656 flat angles P-C4'-P energy: -9.996 tors. eta vs tors. theta energy: -34.622 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 799 Temperature: 0.950000 Total energy: -394.530156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.530156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.562034 (E_RNA) where: Base-Base interactions energy: -285.669 where: short stacking energy: -116.532 Base-Backbone interact. energy: -1.131 local terms energy: -107.761610 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -21.594 flat angles C4'-P-C4' energy: -22.148 flat angles P-C4'-P energy: -17.952 tors. eta vs tors. theta energy: -25.240 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 799 Temperature: 1.000000 Total energy: -389.960564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.960564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.986613 (E_RNA) where: Base-Base interactions energy: -274.406 where: short stacking energy: -115.665 Base-Backbone interact. energy: -1.021 local terms energy: -114.558754 where: bonds (distance) C4'-P energy: -21.073 bonds (distance) P-C4' energy: -19.724 flat angles C4'-P-C4' energy: -25.532 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -30.318 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 799 Temperature: 1.050000 Total energy: -350.527316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.527316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.837154 (E_RNA) where: Base-Base interactions energy: -239.881 where: short stacking energy: -102.540 Base-Backbone interact. energy: -0.514 local terms energy: -112.157208 where: bonds (distance) C4'-P energy: -23.591 bonds (distance) P-C4' energy: -21.339 flat angles C4'-P-C4' energy: -27.776 flat angles P-C4'-P energy: -14.811 tors. eta vs tors. theta energy: -24.641 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.715 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 799 Temperature: 1.100000 Total energy: -359.824972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.824972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.186870 (E_RNA) where: Base-Base interactions energy: -240.512 where: short stacking energy: -93.722 Base-Backbone interact. energy: -1.806 local terms energy: -117.961571 where: bonds (distance) C4'-P energy: -26.817 bonds (distance) P-C4' energy: -31.838 flat angles C4'-P-C4' energy: -20.344 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -18.519 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 799 Temperature: 1.150000 Total energy: -321.246915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.246915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.404474 (E_RNA) where: Base-Base interactions energy: -224.518 where: short stacking energy: -88.115 Base-Backbone interact. energy: -0.348 local terms energy: -97.572801 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -29.196 flat angles C4'-P-C4' energy: -14.675 flat angles P-C4'-P energy: -16.040 tors. eta vs tors. theta energy: -11.191 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.034 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 799 Temperature: 1.200000 Total energy: -320.576688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.576688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.961126 (E_RNA) where: Base-Base interactions energy: -221.374 where: short stacking energy: -90.858 Base-Backbone interact. energy: -0.628 local terms energy: -98.959669 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -22.057 flat angles C4'-P-C4' energy: -26.726 flat angles P-C4'-P energy: -13.071 tors. eta vs tors. theta energy: -14.403 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 799 Temperature: 1.250000 Total energy: -310.973407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.973407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.398218 (E_RNA) where: Base-Base interactions energy: -217.403 where: short stacking energy: -91.253 Base-Backbone interact. energy: -0.653 local terms energy: -93.342039 where: bonds (distance) C4'-P energy: -15.589 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -18.847 flat angles P-C4'-P energy: -15.419 tors. eta vs tors. theta energy: -21.666 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 799 Temperature: 1.300000 Total energy: -284.476337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.476337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.728485 (E_RNA) where: Base-Base interactions energy: -203.001 where: short stacking energy: -77.544 Base-Backbone interact. energy: 1.677 local terms energy: -83.404223 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -16.986 flat angles P-C4'-P energy: -9.682 tors. eta vs tors. theta energy: -11.469 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 799 Temperature: 1.350000 Total energy: -255.968236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.968236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.429516 (E_RNA) where: Base-Base interactions energy: -169.283 where: short stacking energy: -56.552 Base-Backbone interact. energy: -0.452 local terms energy: -92.694962 where: bonds (distance) C4'-P energy: -20.705 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -23.893 flat angles P-C4'-P energy: -10.716 tors. eta vs tors. theta energy: -9.623 Dist. restrs. and SS energy: 6.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 800 Temperature: 0.900000 Total energy: -411.709809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.709809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.752305 (E_RNA) where: Base-Base interactions energy: -289.909 where: short stacking energy: -116.960 Base-Backbone interact. energy: -2.579 local terms energy: -119.264770 where: bonds (distance) C4'-P energy: -22.619 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -24.564 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -24.768 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 800 Temperature: 0.950000 Total energy: -416.515324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.515324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.631091 (E_RNA) where: Base-Base interactions energy: -293.842 where: short stacking energy: -118.112 Base-Backbone interact. energy: -2.790 local terms energy: -119.998617 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -23.519 flat angles P-C4'-P energy: -18.020 tors. eta vs tors. theta energy: -29.980 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 800 Temperature: 1.000000 Total energy: -352.084612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.084612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.254262 (E_RNA) where: Base-Base interactions energy: -246.663 where: short stacking energy: -92.365 Base-Backbone interact. energy: -1.305 local terms energy: -105.178514 where: bonds (distance) C4'-P energy: -28.410 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -18.051 flat angles P-C4'-P energy: -14.707 tors. eta vs tors. theta energy: -15.178 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.893 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 800 Temperature: 1.050000 Total energy: -391.813954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.813954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.863799 (E_RNA) where: Base-Base interactions energy: -264.015 where: short stacking energy: -114.181 Base-Backbone interact. energy: 1.996 local terms energy: -129.844840 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -24.949 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -31.893 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 800 Temperature: 1.100000 Total energy: -325.211808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.211808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.224751 (E_RNA) where: Base-Base interactions energy: -223.569 where: short stacking energy: -86.672 Base-Backbone interact. energy: -1.494 local terms energy: -100.812495 where: bonds (distance) C4'-P energy: -24.025 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -21.949 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: -14.126 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.651 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 800 Temperature: 1.150000 Total energy: -344.330274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.330274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.416399 (E_RNA) where: Base-Base interactions energy: -244.559 where: short stacking energy: -92.935 Base-Backbone interact. energy: -0.729 local terms energy: -99.127817 where: bonds (distance) C4'-P energy: -18.195 bonds (distance) P-C4' energy: -23.237 flat angles C4'-P-C4' energy: -26.572 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -15.133 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 800 Temperature: 1.200000 Total energy: -313.342583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.342583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.719065 (E_RNA) where: Base-Base interactions energy: -212.805 where: short stacking energy: -87.480 Base-Backbone interact. energy: -0.106 local terms energy: -100.808195 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -24.012 flat angles C4'-P-C4' energy: -18.979 flat angles P-C4'-P energy: -13.913 tors. eta vs tors. theta energy: -22.112 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 800 Temperature: 1.250000 Total energy: -298.501785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.501785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.880432 (E_RNA) where: Base-Base interactions energy: -207.291 where: short stacking energy: -81.281 Base-Backbone interact. energy: -0.434 local terms energy: -91.156173 where: bonds (distance) C4'-P energy: -15.555 bonds (distance) P-C4' energy: -20.994 flat angles C4'-P-C4' energy: -27.071 flat angles P-C4'-P energy: -13.145 tors. eta vs tors. theta energy: -14.392 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 800 Temperature: 1.300000 Total energy: -271.033457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.033457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.544638 (E_RNA) where: Base-Base interactions energy: -187.913 where: short stacking energy: -70.419 Base-Backbone interact. energy: -0.940 local terms energy: -82.691080 where: bonds (distance) C4'-P energy: -15.008 bonds (distance) P-C4' energy: -24.096 flat angles C4'-P-C4' energy: -20.987 flat angles P-C4'-P energy: -12.876 tors. eta vs tors. theta energy: -9.724 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 800 Temperature: 1.350000 Total energy: -253.493157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.493157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.876144 (E_RNA) where: Base-Base interactions energy: -180.185 where: short stacking energy: -74.978 Base-Backbone interact. energy: -1.034 local terms energy: -78.656623 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -15.592 flat angles C4'-P-C4' energy: -20.215 flat angles P-C4'-P energy: -9.545 tors. eta vs tors. theta energy: -10.738 Dist. restrs. and SS energy: 6.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 801 Temperature: 0.900000 Total energy: -411.778277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.778277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.894950 (E_RNA) where: Base-Base interactions energy: -280.466 where: short stacking energy: -115.165 Base-Backbone interact. energy: -2.660 local terms energy: -128.768664 where: bonds (distance) C4'-P energy: -30.520 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -24.860 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 801 Temperature: 0.950000 Total energy: -418.396917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.396917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.439727 (E_RNA) where: Base-Base interactions energy: -300.354 where: short stacking energy: -125.149 Base-Backbone interact. energy: -2.563 local terms energy: -115.522735 where: bonds (distance) C4'-P energy: -24.825 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -22.341 flat angles P-C4'-P energy: -12.836 tors. eta vs tors. theta energy: -28.516 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 801 Temperature: 1.000000 Total energy: -343.447032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.447032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.508134 (E_RNA) where: Base-Base interactions energy: -241.645 where: short stacking energy: -92.575 Base-Backbone interact. energy: 0.602 local terms energy: -102.464768 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -22.341 flat angles P-C4'-P energy: -13.433 tors. eta vs tors. theta energy: -16.654 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 801 Temperature: 1.050000 Total energy: -386.969498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.969498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.066669 (E_RNA) where: Base-Base interactions energy: -257.752 where: short stacking energy: -104.557 Base-Backbone interact. energy: -1.408 local terms energy: -127.907274 where: bonds (distance) C4'-P energy: -25.901 bonds (distance) P-C4' energy: -30.546 flat angles C4'-P-C4' energy: -22.220 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -29.442 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 801 Temperature: 1.100000 Total energy: -338.948819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.948819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.424216 (E_RNA) where: Base-Base interactions energy: -233.381 where: short stacking energy: -98.704 Base-Backbone interact. energy: 0.486 local terms energy: -106.616344 where: bonds (distance) C4'-P energy: -20.394 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -21.896 flat angles P-C4'-P energy: -15.327 tors. eta vs tors. theta energy: -19.905 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 801 Temperature: 1.150000 Total energy: -333.408694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.408694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.508227 (E_RNA) where: Base-Base interactions energy: -240.719 where: short stacking energy: -81.465 Base-Backbone interact. energy: -1.338 local terms energy: -92.065669 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -20.101 flat angles C4'-P-C4' energy: -26.465 flat angles P-C4'-P energy: -14.266 tors. eta vs tors. theta energy: -11.358 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.614 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 801 Temperature: 1.200000 Total energy: -302.326979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.326979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.390884 (E_RNA) where: Base-Base interactions energy: -211.371 where: short stacking energy: -89.145 Base-Backbone interact. energy: -0.113 local terms energy: -90.906676 where: bonds (distance) C4'-P energy: -11.585 bonds (distance) P-C4' energy: -19.768 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -12.796 tors. eta vs tors. theta energy: -17.877 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 801 Temperature: 1.250000 Total energy: -295.965799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.965799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.543237 (E_RNA) where: Base-Base interactions energy: -217.509 where: short stacking energy: -90.196 Base-Backbone interact. energy: 0.442 local terms energy: -79.476361 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -18.476 flat angles C4'-P-C4' energy: -20.283 flat angles P-C4'-P energy: -4.119 tors. eta vs tors. theta energy: -13.891 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 801 Temperature: 1.300000 Total energy: -331.034831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.034831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.088198 (E_RNA) where: Base-Base interactions energy: -232.432 where: short stacking energy: -102.114 Base-Backbone interact. energy: -0.882 local terms energy: -97.773776 where: bonds (distance) C4'-P energy: -19.659 bonds (distance) P-C4' energy: -16.376 flat angles C4'-P-C4' energy: -24.247 flat angles P-C4'-P energy: -16.250 tors. eta vs tors. theta energy: -21.242 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 801 Temperature: 1.350000 Total energy: -255.692037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.692037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.736157 (E_RNA) where: Base-Base interactions energy: -176.233 where: short stacking energy: -67.493 Base-Backbone interact. energy: -1.649 local terms energy: -84.853979 where: bonds (distance) C4'-P energy: -25.640 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -15.362 flat angles P-C4'-P energy: -9.203 tors. eta vs tors. theta energy: -8.399 Dist. restrs. and SS energy: 7.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 802 Temperature: 0.900000 Total energy: -418.293811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.293811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.547558 (E_RNA) where: Base-Base interactions energy: -294.623 where: short stacking energy: -123.274 Base-Backbone interact. energy: -1.635 local terms energy: -122.289367 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -23.059 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -33.490 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 802 Temperature: 0.950000 Total energy: -393.729948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.729948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.859491 (E_RNA) where: Base-Base interactions energy: -266.824 where: short stacking energy: -103.390 Base-Backbone interact. energy: -1.285 local terms energy: -125.751086 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -30.792 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -17.215 tors. eta vs tors. theta energy: -24.365 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 802 Temperature: 1.000000 Total energy: -381.306299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.306299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.673273 (E_RNA) where: Base-Base interactions energy: -253.802 where: short stacking energy: -107.715 Base-Backbone interact. energy: -0.387 local terms energy: -127.484168 where: bonds (distance) C4'-P energy: -27.126 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -24.992 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -28.226 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 802 Temperature: 1.050000 Total energy: -350.194929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.194929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.408478 (E_RNA) where: Base-Base interactions energy: -242.736 where: short stacking energy: -90.137 Base-Backbone interact. energy: 0.808 local terms energy: -108.480188 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -17.720 flat angles P-C4'-P energy: -15.677 tors. eta vs tors. theta energy: -23.294 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 802 Temperature: 1.100000 Total energy: -342.950562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.950562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.985593 (E_RNA) where: Base-Base interactions energy: -237.958 where: short stacking energy: -96.086 Base-Backbone interact. energy: -0.558 local terms energy: -105.184613 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -22.958 flat angles P-C4'-P energy: -17.810 tors. eta vs tors. theta energy: -17.663 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.715 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 802 Temperature: 1.150000 Total energy: -345.980658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.980658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.351553 (E_RNA) where: Base-Base interactions energy: -233.655 where: short stacking energy: -92.867 Base-Backbone interact. energy: -2.693 local terms energy: -110.438244 where: bonds (distance) C4'-P energy: -24.138 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -22.458 flat angles P-C4'-P energy: -16.546 tors. eta vs tors. theta energy: -17.803 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 802 Temperature: 1.200000 Total energy: -315.190669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.190669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.497107 (E_RNA) where: Base-Base interactions energy: -209.065 where: short stacking energy: -86.166 Base-Backbone interact. energy: -0.169 local terms energy: -106.262983 where: bonds (distance) C4'-P energy: -19.950 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -24.471 flat angles P-C4'-P energy: -13.908 tors. eta vs tors. theta energy: -19.653 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 802 Temperature: 1.250000 Total energy: -314.182924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.182924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.364911 (E_RNA) where: Base-Base interactions energy: -221.148 where: short stacking energy: -89.861 Base-Backbone interact. energy: -0.031 local terms energy: -93.185920 where: bonds (distance) C4'-P energy: -20.340 bonds (distance) P-C4' energy: -20.169 flat angles C4'-P-C4' energy: -19.217 flat angles P-C4'-P energy: -14.797 tors. eta vs tors. theta energy: -18.663 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 802 Temperature: 1.300000 Total energy: -322.683794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.683794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.120410 (E_RNA) where: Base-Base interactions energy: -221.814 where: short stacking energy: -89.733 Base-Backbone interact. energy: -0.077 local terms energy: -101.228558 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -15.133 flat angles P-C4'-P energy: -17.058 tors. eta vs tors. theta energy: -19.882 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 802 Temperature: 1.350000 Total energy: -252.508125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.508125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.453947 (E_RNA) where: Base-Base interactions energy: -174.038 where: short stacking energy: -75.770 Base-Backbone interact. energy: -0.004 local terms energy: -84.411997 where: bonds (distance) C4'-P energy: -18.642 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -18.830 flat angles P-C4'-P energy: -9.223 tors. eta vs tors. theta energy: -12.057 Dist. restrs. and SS energy: 5.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 803 Temperature: 0.900000 Total energy: -419.923695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.923695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.253802 (E_RNA) where: Base-Base interactions energy: -286.941 where: short stacking energy: -123.235 Base-Backbone interact. energy: -2.577 local terms energy: -130.735992 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -27.085 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: -30.689 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 803 Temperature: 0.950000 Total energy: -393.729055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.729055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.214297 (E_RNA) where: Base-Base interactions energy: -267.888 where: short stacking energy: -104.635 Base-Backbone interact. energy: -1.663 local terms energy: -124.662836 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -23.722 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 803 Temperature: 1.000000 Total energy: -378.263671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.263671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.540336 (E_RNA) where: Base-Base interactions energy: -262.177 where: short stacking energy: -116.674 Base-Backbone interact. energy: 0.319 local terms energy: -116.681736 where: bonds (distance) C4'-P energy: -21.919 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -24.720 flat angles P-C4'-P energy: -14.411 tors. eta vs tors. theta energy: -26.927 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 803 Temperature: 1.050000 Total energy: -350.224223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.224223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.577166 (E_RNA) where: Base-Base interactions energy: -233.541 where: short stacking energy: -96.099 Base-Backbone interact. energy: -0.954 local terms energy: -116.651697 where: bonds (distance) C4'-P energy: -24.568 bonds (distance) P-C4' energy: -29.792 flat angles C4'-P-C4' energy: -24.565 flat angles P-C4'-P energy: -15.047 tors. eta vs tors. theta energy: -22.679 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 803 Temperature: 1.100000 Total energy: -323.865387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.865387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.950782 (E_RNA) where: Base-Base interactions energy: -226.860 where: short stacking energy: -85.178 Base-Backbone interact. energy: 0.250 local terms energy: -97.340442 where: bonds (distance) C4'-P energy: -17.684 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -19.511 flat angles P-C4'-P energy: -15.191 tors. eta vs tors. theta energy: -18.739 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 803 Temperature: 1.150000 Total energy: -341.535100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.535100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.349102 (E_RNA) where: Base-Base interactions energy: -231.941 where: short stacking energy: -98.785 Base-Backbone interact. energy: -0.238 local terms energy: -110.169503 where: bonds (distance) C4'-P energy: -18.736 bonds (distance) P-C4' energy: -23.500 flat angles C4'-P-C4' energy: -25.544 flat angles P-C4'-P energy: -21.889 tors. eta vs tors. theta energy: -20.500 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 803 Temperature: 1.200000 Total energy: -326.553347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.553347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.766146 (E_RNA) where: Base-Base interactions energy: -236.132 where: short stacking energy: -93.076 Base-Backbone interact. energy: 0.181 local terms energy: -92.873944 where: bonds (distance) C4'-P energy: -22.632 bonds (distance) P-C4' energy: -18.519 flat angles C4'-P-C4' energy: -22.555 flat angles P-C4'-P energy: -13.705 tors. eta vs tors. theta energy: -15.463 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.059 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 803 Temperature: 1.250000 Total energy: -322.385262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.385262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.500084 (E_RNA) where: Base-Base interactions energy: -216.352 where: short stacking energy: -85.887 Base-Backbone interact. energy: 1.121 local terms energy: -107.269272 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -21.404 flat angles C4'-P-C4' energy: -25.164 flat angles P-C4'-P energy: -15.518 tors. eta vs tors. theta energy: -21.333 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 803 Temperature: 1.300000 Total energy: -320.988533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.988533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.993690 (E_RNA) where: Base-Base interactions energy: -227.199 where: short stacking energy: -88.951 Base-Backbone interact. energy: 0.889 local terms energy: -94.683408 where: bonds (distance) C4'-P energy: -16.882 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -20.974 flat angles P-C4'-P energy: -13.161 tors. eta vs tors. theta energy: -18.565 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 803 Temperature: 1.350000 Total energy: -271.304269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.304269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.179061 (E_RNA) where: Base-Base interactions energy: -185.848 where: short stacking energy: -77.799 Base-Backbone interact. energy: -0.566 local terms energy: -89.765773 where: bonds (distance) C4'-P energy: -19.454 bonds (distance) P-C4' energy: -18.335 flat angles C4'-P-C4' energy: -21.026 flat angles P-C4'-P energy: -14.128 tors. eta vs tors. theta energy: -16.823 Dist. restrs. and SS energy: 4.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 804 Temperature: 0.900000 Total energy: -416.051533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.051533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.052124 (E_RNA) where: Base-Base interactions energy: -290.077 where: short stacking energy: -115.229 Base-Backbone interact. energy: -2.851 local terms energy: -123.123843 where: bonds (distance) C4'-P energy: -25.438 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -22.796 flat angles P-C4'-P energy: -17.646 tors. eta vs tors. theta energy: -32.977 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 804 Temperature: 0.950000 Total energy: -389.309767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.309767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.551197 (E_RNA) where: Base-Base interactions energy: -278.146 where: short stacking energy: -109.930 Base-Backbone interact. energy: -0.055 local terms energy: -111.349454 where: bonds (distance) C4'-P energy: -16.544 bonds (distance) P-C4' energy: -25.243 flat angles C4'-P-C4' energy: -27.107 flat angles P-C4'-P energy: -18.169 tors. eta vs tors. theta energy: -24.286 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 804 Temperature: 1.000000 Total energy: -395.424592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.424592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.590857 (E_RNA) where: Base-Base interactions energy: -263.805 where: short stacking energy: -117.222 Base-Backbone interact. energy: -1.286 local terms energy: -132.090493 where: bonds (distance) C4'-P energy: -27.918 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -29.832 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.590 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 804 Temperature: 1.050000 Total energy: -345.290251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.290251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.363654 (E_RNA) where: Base-Base interactions energy: -237.286 where: short stacking energy: -92.575 Base-Backbone interact. energy: -0.310 local terms energy: -107.767653 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -10.826 tors. eta vs tors. theta energy: -18.808 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 804 Temperature: 1.100000 Total energy: -333.127456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.127456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.590398 (E_RNA) where: Base-Base interactions energy: -229.051 where: short stacking energy: -94.865 Base-Backbone interact. energy: -0.740 local terms energy: -103.799805 where: bonds (distance) C4'-P energy: -15.901 bonds (distance) P-C4' energy: -29.257 flat angles C4'-P-C4' energy: -19.241 flat angles P-C4'-P energy: -18.669 tors. eta vs tors. theta energy: -20.732 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 804 Temperature: 1.150000 Total energy: -333.643520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.643520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.791105 (E_RNA) where: Base-Base interactions energy: -232.447 where: short stacking energy: -87.896 Base-Backbone interact. energy: 0.913 local terms energy: -102.257432 where: bonds (distance) C4'-P energy: -21.384 bonds (distance) P-C4' energy: -27.311 flat angles C4'-P-C4' energy: -21.196 flat angles P-C4'-P energy: -11.925 tors. eta vs tors. theta energy: -20.441 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 804 Temperature: 1.200000 Total energy: -323.313468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.313468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.322672 (E_RNA) where: Base-Base interactions energy: -223.661 where: short stacking energy: -86.508 Base-Backbone interact. energy: 1.385 local terms energy: -101.046371 where: bonds (distance) C4'-P energy: -20.602 bonds (distance) P-C4' energy: -22.914 flat angles C4'-P-C4' energy: -25.242 flat angles P-C4'-P energy: -17.004 tors. eta vs tors. theta energy: -15.285 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 804 Temperature: 1.250000 Total energy: -324.491202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.491202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.653740 (E_RNA) where: Base-Base interactions energy: -238.544 where: short stacking energy: -95.305 Base-Backbone interact. energy: -0.536 local terms energy: -87.613464 where: bonds (distance) C4'-P energy: -11.416 bonds (distance) P-C4' energy: -17.204 flat angles C4'-P-C4' energy: -25.748 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -16.898 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.040 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 804 Temperature: 1.300000 Total energy: -260.886041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.886041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.488449 (E_RNA) where: Base-Base interactions energy: -188.656 where: short stacking energy: -85.501 Base-Backbone interact. energy: -1.198 local terms energy: -76.633995 where: bonds (distance) C4'-P energy: -14.161 bonds (distance) P-C4' energy: -20.608 flat angles C4'-P-C4' energy: -12.956 flat angles P-C4'-P energy: -13.360 tors. eta vs tors. theta energy: -15.550 Dist. restrs. and SS energy: 5.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 804 Temperature: 1.350000 Total energy: -304.214003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.214003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.808712 (E_RNA) where: Base-Base interactions energy: -211.106 where: short stacking energy: -89.349 Base-Backbone interact. energy: -0.206 local terms energy: -93.496898 where: bonds (distance) C4'-P energy: -13.930 bonds (distance) P-C4' energy: -23.809 flat angles C4'-P-C4' energy: -18.527 flat angles P-C4'-P energy: -13.310 tors. eta vs tors. theta energy: -23.920 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 805 Temperature: 0.900000 Total energy: -399.896423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.896423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.900586 (E_RNA) where: Base-Base interactions energy: -279.055 where: short stacking energy: -114.486 Base-Backbone interact. energy: -1.757 local terms energy: -119.088316 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -25.150 flat angles P-C4'-P energy: -16.988 tors. eta vs tors. theta energy: -26.826 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 805 Temperature: 0.950000 Total energy: -398.722289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.722289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.910653 (E_RNA) where: Base-Base interactions energy: -279.740 where: short stacking energy: -115.978 Base-Backbone interact. energy: -0.632 local terms energy: -118.538149 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -20.878 flat angles C4'-P-C4' energy: -23.684 flat angles P-C4'-P energy: -15.502 tors. eta vs tors. theta energy: -30.725 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 805 Temperature: 1.000000 Total energy: -403.494966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.494966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.528886 (E_RNA) where: Base-Base interactions energy: -285.113 where: short stacking energy: -118.727 Base-Backbone interact. energy: 0.391 local terms energy: -118.806989 where: bonds (distance) C4'-P energy: -26.791 bonds (distance) P-C4' energy: -22.537 flat angles C4'-P-C4' energy: -21.129 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -30.169 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 805 Temperature: 1.050000 Total energy: -328.922164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.922164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.353533 (E_RNA) where: Base-Base interactions energy: -234.710 where: short stacking energy: -97.944 Base-Backbone interact. energy: 2.018 local terms energy: -96.661555 where: bonds (distance) C4'-P energy: -23.385 bonds (distance) P-C4' energy: -21.997 flat angles C4'-P-C4' energy: -22.275 flat angles P-C4'-P energy: -11.876 tors. eta vs tors. theta energy: -17.129 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 805 Temperature: 1.100000 Total energy: -330.499754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.499754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.521652 (E_RNA) where: Base-Base interactions energy: -231.217 where: short stacking energy: -95.687 Base-Backbone interact. energy: -0.870 local terms energy: -98.434352 where: bonds (distance) C4'-P energy: -13.660 bonds (distance) P-C4' energy: -28.862 flat angles C4'-P-C4' energy: -22.560 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -15.388 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 805 Temperature: 1.150000 Total energy: -330.854020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.854020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.976927 (E_RNA) where: Base-Base interactions energy: -228.549 where: short stacking energy: -85.167 Base-Backbone interact. energy: -0.059 local terms energy: -102.740074 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -25.002 flat angles C4'-P-C4' energy: -16.145 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -17.803 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 805 Temperature: 1.200000 Total energy: -315.052459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.052459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.442232 (E_RNA) where: Base-Base interactions energy: -215.660 where: short stacking energy: -87.424 Base-Backbone interact. energy: 2.903 local terms energy: -102.684998 where: bonds (distance) C4'-P energy: -28.943 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -23.186 flat angles P-C4'-P energy: -8.139 tors. eta vs tors. theta energy: -15.725 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 805 Temperature: 1.250000 Total energy: -265.705628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.705628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.514295 (E_RNA) where: Base-Base interactions energy: -177.989 where: short stacking energy: -71.392 Base-Backbone interact. energy: -0.665 local terms energy: -93.036978 where: bonds (distance) C4'-P energy: -19.545 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -20.811 flat angles P-C4'-P energy: -15.898 tors. eta vs tors. theta energy: -13.119 Dist. restrs. and SS energy: 5.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 805 Temperature: 1.300000 Total energy: -335.180540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.180540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.217144 (E_RNA) where: Base-Base interactions energy: -248.066 where: short stacking energy: -103.971 Base-Backbone interact. energy: -0.782 local terms energy: -86.401854 where: bonds (distance) C4'-P energy: -15.143 bonds (distance) P-C4' energy: -15.057 flat angles C4'-P-C4' energy: -21.778 flat angles P-C4'-P energy: -12.241 tors. eta vs tors. theta energy: -22.184 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 805 Temperature: 1.350000 Total energy: -292.896920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.896920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.075255 (E_RNA) where: Base-Base interactions energy: -205.477 where: short stacking energy: -77.489 Base-Backbone interact. energy: -0.408 local terms energy: -87.190469 where: bonds (distance) C4'-P energy: -16.814 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -23.305 flat angles P-C4'-P energy: -5.298 tors. eta vs tors. theta energy: -13.651 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 806 Temperature: 0.900000 Total energy: -414.935118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.935118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.955918 (E_RNA) where: Base-Base interactions energy: -281.295 where: short stacking energy: -123.911 Base-Backbone interact. energy: -0.739 local terms energy: -132.921603 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -29.044 flat angles C4'-P-C4' energy: -27.418 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -30.014 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 806 Temperature: 0.950000 Total energy: -398.093922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.093922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.280456 (E_RNA) where: Base-Base interactions energy: -281.500 where: short stacking energy: -111.354 Base-Backbone interact. energy: -0.340 local terms energy: -116.440992 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -21.117 flat angles P-C4'-P energy: -19.683 tors. eta vs tors. theta energy: -27.819 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 806 Temperature: 1.000000 Total energy: -415.798054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.798054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.907500 (E_RNA) where: Base-Base interactions energy: -281.407 where: short stacking energy: -118.122 Base-Backbone interact. energy: -1.288 local terms energy: -133.212625 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -31.031 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -22.644 tors. eta vs tors. theta energy: -27.063 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 806 Temperature: 1.050000 Total energy: -316.683219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.683219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.868039 (E_RNA) where: Base-Base interactions energy: -220.318 where: short stacking energy: -81.929 Base-Backbone interact. energy: -1.296 local terms energy: -95.254271 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -26.187 flat angles P-C4'-P energy: -8.021 tors. eta vs tors. theta energy: -9.324 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 806 Temperature: 1.100000 Total energy: -350.444603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.444603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.622039 (E_RNA) where: Base-Base interactions energy: -238.884 where: short stacking energy: -94.996 Base-Backbone interact. energy: -0.842 local terms energy: -111.210517 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -28.200 flat angles C4'-P-C4' energy: -19.487 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -19.993 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 806 Temperature: 1.150000 Total energy: -307.125452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.125452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.798715 (E_RNA) where: Base-Base interactions energy: -212.668 where: short stacking energy: -84.715 Base-Backbone interact. energy: -0.421 local terms energy: -95.001968 where: bonds (distance) C4'-P energy: -18.944 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -21.227 flat angles P-C4'-P energy: -10.648 tors. eta vs tors. theta energy: -18.679 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 806 Temperature: 1.200000 Total energy: -315.139936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.139936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.353691 (E_RNA) where: Base-Base interactions energy: -218.653 where: short stacking energy: -79.457 Base-Backbone interact. energy: 1.077 local terms energy: -97.904123 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -22.254 flat angles C4'-P-C4' energy: -18.624 flat angles P-C4'-P energy: -16.016 tors. eta vs tors. theta energy: -16.132 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 806 Temperature: 1.250000 Total energy: -281.220338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.220338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.878957 (E_RNA) where: Base-Base interactions energy: -190.993 where: short stacking energy: -88.939 Base-Backbone interact. energy: -0.192 local terms energy: -96.694612 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -17.596 flat angles C4'-P-C4' energy: -22.907 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -11.944 Dist. restrs. and SS energy: 6.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 806 Temperature: 1.300000 Total energy: -342.151564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.151564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.166337 (E_RNA) where: Base-Base interactions energy: -248.261 where: short stacking energy: -103.227 Base-Backbone interact. energy: -0.776 local terms energy: -93.162230 where: bonds (distance) C4'-P energy: -15.657 bonds (distance) P-C4' energy: -20.146 flat angles C4'-P-C4' energy: -22.187 flat angles P-C4'-P energy: -12.567 tors. eta vs tors. theta energy: -22.606 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 806 Temperature: 1.350000 Total energy: -311.498617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.498617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.680847 (E_RNA) where: Base-Base interactions energy: -221.443 where: short stacking energy: -90.848 Base-Backbone interact. energy: -0.797 local terms energy: -89.440835 where: bonds (distance) C4'-P energy: -11.351 bonds (distance) P-C4' energy: -22.276 flat angles C4'-P-C4' energy: -16.516 flat angles P-C4'-P energy: -17.085 tors. eta vs tors. theta energy: -22.214 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 807 Temperature: 0.900000 Total energy: -407.963717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.963717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.994621 (E_RNA) where: Base-Base interactions energy: -277.754 where: short stacking energy: -118.576 Base-Backbone interact. energy: -0.840 local terms energy: -129.400144 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -28.401 flat angles P-C4'-P energy: -16.209 tors. eta vs tors. theta energy: -32.564 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 807 Temperature: 0.950000 Total energy: -401.658456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.658456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.695795 (E_RNA) where: Base-Base interactions energy: -283.160 where: short stacking energy: -111.888 Base-Backbone interact. energy: -1.933 local terms energy: -116.602769 where: bonds (distance) C4'-P energy: -19.939 bonds (distance) P-C4' energy: -29.734 flat angles C4'-P-C4' energy: -22.379 flat angles P-C4'-P energy: -16.028 tors. eta vs tors. theta energy: -28.522 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 807 Temperature: 1.000000 Total energy: -400.799640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.799640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.922337 (E_RNA) where: Base-Base interactions energy: -279.140 where: short stacking energy: -112.309 Base-Backbone interact. energy: -1.719 local terms energy: -120.062482 where: bonds (distance) C4'-P energy: -18.671 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -27.093 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -26.700 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 807 Temperature: 1.050000 Total energy: -353.143661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.143661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.203903 (E_RNA) where: Base-Base interactions energy: -243.931 where: short stacking energy: -92.054 Base-Backbone interact. energy: -0.961 local terms energy: -108.312137 where: bonds (distance) C4'-P energy: -22.378 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -27.089 flat angles P-C4'-P energy: -16.527 tors. eta vs tors. theta energy: -17.706 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 807 Temperature: 1.100000 Total energy: -308.232740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.232740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.503484 (E_RNA) where: Base-Base interactions energy: -215.403 where: short stacking energy: -94.210 Base-Backbone interact. energy: -0.635 local terms energy: -92.466026 where: bonds (distance) C4'-P energy: -17.156 bonds (distance) P-C4' energy: -21.501 flat angles C4'-P-C4' energy: -21.889 flat angles P-C4'-P energy: -15.410 tors. eta vs tors. theta energy: -16.510 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 807 Temperature: 1.150000 Total energy: -333.301736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.301736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.486200 (E_RNA) where: Base-Base interactions energy: -229.905 where: short stacking energy: -95.809 Base-Backbone interact. energy: 1.672 local terms energy: -105.399601 where: bonds (distance) C4'-P energy: -21.926 bonds (distance) P-C4' energy: -20.327 flat angles C4'-P-C4' energy: -26.253 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: -21.383 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 807 Temperature: 1.200000 Total energy: -302.013833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.013833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.176488 (E_RNA) where: Base-Base interactions energy: -207.124 where: short stacking energy: -74.632 Base-Backbone interact. energy: -1.542 local terms energy: -93.510466 where: bonds (distance) C4'-P energy: -18.742 bonds (distance) P-C4' energy: -31.580 flat angles C4'-P-C4' energy: -24.150 flat angles P-C4'-P energy: -10.020 tors. eta vs tors. theta energy: -9.018 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 807 Temperature: 1.250000 Total energy: -347.313734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.313734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.486380 (E_RNA) where: Base-Base interactions energy: -246.265 where: short stacking energy: -106.114 Base-Backbone interact. energy: -0.800 local terms energy: -100.421292 where: bonds (distance) C4'-P energy: -14.260 bonds (distance) P-C4' energy: -20.415 flat angles C4'-P-C4' energy: -25.174 flat angles P-C4'-P energy: -12.879 tors. eta vs tors. theta energy: -27.694 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 807 Temperature: 1.300000 Total energy: -289.111418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.111418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.271072 (E_RNA) where: Base-Base interactions energy: -196.091 where: short stacking energy: -78.121 Base-Backbone interact. energy: -0.549 local terms energy: -98.652311 where: bonds (distance) C4'-P energy: -17.803 bonds (distance) P-C4' energy: -24.265 flat angles C4'-P-C4' energy: -27.634 flat angles P-C4'-P energy: -15.773 tors. eta vs tors. theta energy: -13.177 Dist. restrs. and SS energy: 6.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 807 Temperature: 1.350000 Total energy: -310.437071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.437071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.572752 (E_RNA) where: Base-Base interactions energy: -210.646 where: short stacking energy: -89.844 Base-Backbone interact. energy: 0.790 local terms energy: -100.716631 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -20.204 flat angles C4'-P-C4' energy: -26.683 flat angles P-C4'-P energy: -12.903 tors. eta vs tors. theta energy: -21.297 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 808 Temperature: 0.900000 Total energy: -398.365193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.365193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.562565 (E_RNA) where: Base-Base interactions energy: -272.018 where: short stacking energy: -105.540 Base-Backbone interact. energy: -0.773 local terms energy: -125.770783 where: bonds (distance) C4'-P energy: -31.494 bonds (distance) P-C4' energy: -29.876 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -10.917 tors. eta vs tors. theta energy: -24.776 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 808 Temperature: 0.950000 Total energy: -395.578794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.578794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.715573 (E_RNA) where: Base-Base interactions energy: -270.238 where: short stacking energy: -115.293 Base-Backbone interact. energy: -2.226 local terms energy: -123.251993 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -23.326 flat angles C4'-P-C4' energy: -26.504 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -28.007 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 808 Temperature: 1.000000 Total energy: -372.101474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.101474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.182259 (E_RNA) where: Base-Base interactions energy: -254.257 where: short stacking energy: -95.800 Base-Backbone interact. energy: -1.654 local terms energy: -116.484429 where: bonds (distance) C4'-P energy: -27.449 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -19.390 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -25.243 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 808 Temperature: 1.050000 Total energy: -374.973159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.973159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.155852 (E_RNA) where: Base-Base interactions energy: -264.282 where: short stacking energy: -105.232 Base-Backbone interact. energy: -1.987 local terms energy: -108.887005 where: bonds (distance) C4'-P energy: -25.161 bonds (distance) P-C4' energy: -22.883 flat angles C4'-P-C4' energy: -22.338 flat angles P-C4'-P energy: -16.522 tors. eta vs tors. theta energy: -21.983 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 808 Temperature: 1.100000 Total energy: -343.099340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.099340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.107126 (E_RNA) where: Base-Base interactions energy: -234.728 where: short stacking energy: -97.728 Base-Backbone interact. energy: 1.332 local terms energy: -109.935913 where: bonds (distance) C4'-P energy: -23.094 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -24.426 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -17.878 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 808 Temperature: 1.150000 Total energy: -314.550836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.550836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.637024 (E_RNA) where: Base-Base interactions energy: -224.274 where: short stacking energy: -91.470 Base-Backbone interact. energy: -0.645 local terms energy: -89.764244 where: bonds (distance) C4'-P energy: -21.645 bonds (distance) P-C4' energy: -15.763 flat angles C4'-P-C4' energy: -25.052 flat angles P-C4'-P energy: -13.419 tors. eta vs tors. theta energy: -13.886 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 808 Temperature: 1.200000 Total energy: -308.738413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.738413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.787020 (E_RNA) where: Base-Base interactions energy: -210.923 where: short stacking energy: -79.349 Base-Backbone interact. energy: 5.007 local terms energy: -102.871622 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -20.291 flat angles C4'-P-C4' energy: -27.458 flat angles P-C4'-P energy: -12.365 tors. eta vs tors. theta energy: -16.265 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 808 Temperature: 1.250000 Total energy: -322.875900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.875900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.216429 (E_RNA) where: Base-Base interactions energy: -217.857 where: short stacking energy: -96.193 Base-Backbone interact. energy: -1.396 local terms energy: -104.013974 where: bonds (distance) C4'-P energy: -25.943 bonds (distance) P-C4' energy: -20.119 flat angles C4'-P-C4' energy: -25.513 flat angles P-C4'-P energy: -10.813 tors. eta vs tors. theta energy: -21.626 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 808 Temperature: 1.300000 Total energy: -312.715346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.715346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.322268 (E_RNA) where: Base-Base interactions energy: -213.063 where: short stacking energy: -87.367 Base-Backbone interact. energy: 0.490 local terms energy: -100.748574 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -16.448 flat angles P-C4'-P energy: -13.066 tors. eta vs tors. theta energy: -19.902 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 808 Temperature: 1.350000 Total energy: -261.557616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.557616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.325333 (E_RNA) where: Base-Base interactions energy: -191.327 where: short stacking energy: -84.631 Base-Backbone interact. energy: -1.016 local terms energy: -73.998582 where: bonds (distance) C4'-P energy: -14.832 bonds (distance) P-C4' energy: -19.301 flat angles C4'-P-C4' energy: -19.489 flat angles P-C4'-P energy: -7.669 tors. eta vs tors. theta energy: -12.707 Dist. restrs. and SS energy: 4.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 809 Temperature: 0.900000 Total energy: -411.710775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.710775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.773703 (E_RNA) where: Base-Base interactions energy: -280.810 where: short stacking energy: -112.294 Base-Backbone interact. energy: -1.494 local terms energy: -129.469519 where: bonds (distance) C4'-P energy: -25.786 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -26.392 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -30.092 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 809 Temperature: 0.950000 Total energy: -401.087067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.087067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.280769 (E_RNA) where: Base-Base interactions energy: -276.014 where: short stacking energy: -116.678 Base-Backbone interact. energy: -1.292 local terms energy: -123.975653 where: bonds (distance) C4'-P energy: -27.424 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -28.227 flat angles P-C4'-P energy: -9.407 tors. eta vs tors. theta energy: -29.842 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 809 Temperature: 1.000000 Total energy: -366.302941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.302941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.579518 (E_RNA) where: Base-Base interactions energy: -252.142 where: short stacking energy: -106.286 Base-Backbone interact. energy: -1.389 local terms energy: -113.803341 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -23.480 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -24.121 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.755 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 809 Temperature: 1.050000 Total energy: -370.870232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.870232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.038338 (E_RNA) where: Base-Base interactions energy: -259.989 where: short stacking energy: -104.437 Base-Backbone interact. energy: 0.375 local terms energy: -111.423773 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -19.835 flat angles C4'-P-C4' energy: -19.893 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -27.266 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 809 Temperature: 1.100000 Total energy: -333.291948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.291948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.332159 (E_RNA) where: Base-Base interactions energy: -233.530 where: short stacking energy: -93.909 Base-Backbone interact. energy: 0.638 local terms energy: -100.440441 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -18.959 flat angles C4'-P-C4' energy: -26.344 flat angles P-C4'-P energy: -13.894 tors. eta vs tors. theta energy: -18.518 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 809 Temperature: 1.150000 Total energy: -323.395707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.395707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.631388 (E_RNA) where: Base-Base interactions energy: -220.837 where: short stacking energy: -88.894 Base-Backbone interact. energy: 2.124 local terms energy: -107.705899 where: bonds (distance) C4'-P energy: -23.019 bonds (distance) P-C4' energy: -24.322 flat angles C4'-P-C4' energy: -22.157 flat angles P-C4'-P energy: -15.625 tors. eta vs tors. theta energy: -22.584 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.787 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 809 Temperature: 1.200000 Total energy: -313.993778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.993778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.284321 (E_RNA) where: Base-Base interactions energy: -218.227 where: short stacking energy: -92.823 Base-Backbone interact. energy: -1.638 local terms energy: -94.419830 where: bonds (distance) C4'-P energy: -17.769 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -20.122 flat angles P-C4'-P energy: -13.427 tors. eta vs tors. theta energy: -20.843 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 809 Temperature: 1.250000 Total energy: -308.163227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.163227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.395157 (E_RNA) where: Base-Base interactions energy: -210.779 where: short stacking energy: -84.118 Base-Backbone interact. energy: -0.074 local terms energy: -97.542661 where: bonds (distance) C4'-P energy: -16.623 bonds (distance) P-C4' energy: -26.947 flat angles C4'-P-C4' energy: -26.039 flat angles P-C4'-P energy: -12.533 tors. eta vs tors. theta energy: -15.402 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 809 Temperature: 1.300000 Total energy: -305.409205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.409205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.618933 (E_RNA) where: Base-Base interactions energy: -216.368 where: short stacking energy: -84.868 Base-Backbone interact. energy: -0.886 local terms energy: -88.760939 where: bonds (distance) C4'-P energy: -17.316 bonds (distance) P-C4' energy: -18.704 flat angles C4'-P-C4' energy: -21.841 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: -17.351 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 809 Temperature: 1.350000 Total energy: -257.502034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.502034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.762771 (E_RNA) where: Base-Base interactions energy: -181.091 where: short stacking energy: -79.233 Base-Backbone interact. energy: -0.905 local terms energy: -82.767232 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -21.171 flat angles C4'-P-C4' energy: -14.333 flat angles P-C4'-P energy: -16.479 tors. eta vs tors. theta energy: -9.544 Dist. restrs. and SS energy: 7.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 810 Temperature: 0.900000 Total energy: -397.251363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.251363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.503768 (E_RNA) where: Base-Base interactions energy: -268.421 where: short stacking energy: -120.706 Base-Backbone interact. energy: -2.564 local terms energy: -126.518430 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -26.884 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -30.785 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 810 Temperature: 0.950000 Total energy: -402.211680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.211680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.247200 (E_RNA) where: Base-Base interactions energy: -283.833 where: short stacking energy: -117.380 Base-Backbone interact. energy: -1.517 local terms energy: -116.897305 where: bonds (distance) C4'-P energy: -18.339 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -29.177 flat angles P-C4'-P energy: -15.360 tors. eta vs tors. theta energy: -28.780 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 810 Temperature: 1.000000 Total energy: -416.544227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.544227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.684664 (E_RNA) where: Base-Base interactions energy: -296.116 where: short stacking energy: -116.122 Base-Backbone interact. energy: -1.732 local terms energy: -118.836431 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -23.256 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -28.129 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 810 Temperature: 1.050000 Total energy: -366.614412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.614412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.644769 (E_RNA) where: Base-Base interactions energy: -259.142 where: short stacking energy: -112.332 Base-Backbone interact. energy: -0.814 local terms energy: -107.123122 where: bonds (distance) C4'-P energy: -16.004 bonds (distance) P-C4' energy: -17.201 flat angles C4'-P-C4' energy: -23.155 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -28.638 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 810 Temperature: 1.100000 Total energy: -349.773371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.773371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.939598 (E_RNA) where: Base-Base interactions energy: -248.315 where: short stacking energy: -99.978 Base-Backbone interact. energy: -0.816 local terms energy: -100.809288 where: bonds (distance) C4'-P energy: -20.264 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -17.940 flat angles P-C4'-P energy: -16.081 tors. eta vs tors. theta energy: -23.140 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 810 Temperature: 1.150000 Total energy: -355.957277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.957277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.069934 (E_RNA) where: Base-Base interactions energy: -246.528 where: short stacking energy: -107.492 Base-Backbone interact. energy: 2.103 local terms energy: -112.316371 where: bonds (distance) C4'-P energy: -21.736 bonds (distance) P-C4' energy: -30.209 flat angles C4'-P-C4' energy: -24.214 flat angles P-C4'-P energy: -14.863 tors. eta vs tors. theta energy: -21.294 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.671 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 810 Temperature: 1.200000 Total energy: -320.838254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.838254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.073254 (E_RNA) where: Base-Base interactions energy: -229.340 where: short stacking energy: -90.102 Base-Backbone interact. energy: -0.086 local terms energy: -91.647255 where: bonds (distance) C4'-P energy: -10.545 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -24.563 flat angles P-C4'-P energy: -14.681 tors. eta vs tors. theta energy: -17.519 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 810 Temperature: 1.250000 Total energy: -305.047266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.047266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.606970 (E_RNA) where: Base-Base interactions energy: -197.481 where: short stacking energy: -81.386 Base-Backbone interact. energy: 0.729 local terms energy: -108.854562 where: bonds (distance) C4'-P energy: -21.400 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -23.203 flat angles P-C4'-P energy: -13.791 tors. eta vs tors. theta energy: -24.410 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 810 Temperature: 1.300000 Total energy: -277.441267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.441267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.510371 (E_RNA) where: Base-Base interactions energy: -193.245 where: short stacking energy: -75.652 Base-Backbone interact. energy: -1.325 local terms energy: -88.940166 where: bonds (distance) C4'-P energy: -19.148 bonds (distance) P-C4' energy: -18.266 flat angles C4'-P-C4' energy: -20.831 flat angles P-C4'-P energy: -15.362 tors. eta vs tors. theta energy: -15.334 Dist. restrs. and SS energy: 6.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 810 Temperature: 1.350000 Total energy: -287.885562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.885562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.980252 (E_RNA) where: Base-Base interactions energy: -202.741 where: short stacking energy: -77.314 Base-Backbone interact. energy: -0.492 local terms energy: -84.970285 where: bonds (distance) C4'-P energy: -16.647 bonds (distance) P-C4' energy: -22.266 flat angles C4'-P-C4' energy: -25.782 flat angles P-C4'-P energy: -9.823 tors. eta vs tors. theta energy: -10.451 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 811 Temperature: 0.900000 Total energy: -395.921895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.921895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.030037 (E_RNA) where: Base-Base interactions energy: -273.546 where: short stacking energy: -123.399 Base-Backbone interact. energy: -1.080 local terms energy: -121.403639 where: bonds (distance) C4'-P energy: -20.383 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -22.290 flat angles P-C4'-P energy: -18.976 tors. eta vs tors. theta energy: -31.457 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 811 Temperature: 0.950000 Total energy: -428.438786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.438786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.472234 (E_RNA) where: Base-Base interactions energy: -294.724 where: short stacking energy: -129.431 Base-Backbone interact. energy: -1.589 local terms energy: -132.158672 where: bonds (distance) C4'-P energy: -26.871 bonds (distance) P-C4' energy: -30.071 flat angles C4'-P-C4' energy: -21.030 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -32.877 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 811 Temperature: 1.000000 Total energy: -404.928585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.928585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.080266 (E_RNA) where: Base-Base interactions energy: -286.340 where: short stacking energy: -118.592 Base-Backbone interact. energy: -0.913 local terms energy: -119.849245 where: bonds (distance) C4'-P energy: -24.195 bonds (distance) P-C4' energy: -20.346 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -27.614 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.022 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 811 Temperature: 1.050000 Total energy: -358.039649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.039649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.311194 (E_RNA) where: Base-Base interactions energy: -247.450 where: short stacking energy: -102.059 Base-Backbone interact. energy: 0.441 local terms energy: -112.730947 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -27.312 flat angles P-C4'-P energy: -12.017 tors. eta vs tors. theta energy: -25.552 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.429 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 811 Temperature: 1.100000 Total energy: -351.672673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.672673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.798449 (E_RNA) where: Base-Base interactions energy: -248.996 where: short stacking energy: -94.619 Base-Backbone interact. energy: -0.207 local terms energy: -103.011721 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -24.900 flat angles C4'-P-C4' energy: -19.767 flat angles P-C4'-P energy: -9.548 tors. eta vs tors. theta energy: -24.475 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 811 Temperature: 1.150000 Total energy: -339.869073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.869073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.128184 (E_RNA) where: Base-Base interactions energy: -232.675 where: short stacking energy: -98.915 Base-Backbone interact. energy: -0.281 local terms energy: -107.171867 where: bonds (distance) C4'-P energy: -14.143 bonds (distance) P-C4' energy: -23.446 flat angles C4'-P-C4' energy: -27.207 flat angles P-C4'-P energy: -13.755 tors. eta vs tors. theta energy: -28.620 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 811 Temperature: 1.200000 Total energy: -323.091094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.091094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.266272 (E_RNA) where: Base-Base interactions energy: -228.619 where: short stacking energy: -98.259 Base-Backbone interact. energy: 1.423 local terms energy: -97.020273 where: bonds (distance) C4'-P energy: -18.943 bonds (distance) P-C4' energy: -20.196 flat angles C4'-P-C4' energy: -19.863 flat angles P-C4'-P energy: -15.393 tors. eta vs tors. theta energy: -22.626 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.950 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 811 Temperature: 1.250000 Total energy: -289.174589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.174589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.151056 (E_RNA) where: Base-Base interactions energy: -193.690 where: short stacking energy: -81.025 Base-Backbone interact. energy: -1.083 local terms energy: -99.378038 where: bonds (distance) C4'-P energy: -16.541 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -22.679 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -13.676 Dist. restrs. and SS energy: 4.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 811 Temperature: 1.300000 Total energy: -309.122551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.122551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.212731 (E_RNA) where: Base-Base interactions energy: -212.857 where: short stacking energy: -96.408 Base-Backbone interact. energy: -0.125 local terms energy: -97.230641 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -19.700 flat angles P-C4'-P energy: -9.724 tors. eta vs tors. theta energy: -23.317 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 811 Temperature: 1.350000 Total energy: -310.333634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.333634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.454096 (E_RNA) where: Base-Base interactions energy: -212.895 where: short stacking energy: -81.395 Base-Backbone interact. energy: -0.753 local terms energy: -96.805412 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -23.357 flat angles C4'-P-C4' energy: -15.212 flat angles P-C4'-P energy: -15.509 tors. eta vs tors. theta energy: -18.087 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 812 Temperature: 0.900000 Total energy: -433.021480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.021480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.066259 (E_RNA) where: Base-Base interactions energy: -300.035 where: short stacking energy: -126.757 Base-Backbone interact. energy: -1.600 local terms energy: -131.431283 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -34.065 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 812 Temperature: 0.950000 Total energy: -391.837905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.837905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.903422 (E_RNA) where: Base-Base interactions energy: -263.040 where: short stacking energy: -113.498 Base-Backbone interact. energy: -0.319 local terms energy: -128.543699 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -24.789 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -30.366 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 812 Temperature: 1.000000 Total energy: -389.588809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.588809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.049717 (E_RNA) where: Base-Base interactions energy: -271.985 where: short stacking energy: -100.887 Base-Backbone interact. energy: -1.421 local terms energy: -116.643841 where: bonds (distance) C4'-P energy: -26.158 bonds (distance) P-C4' energy: -25.604 flat angles C4'-P-C4' energy: -26.070 flat angles P-C4'-P energy: -13.426 tors. eta vs tors. theta energy: -25.386 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 812 Temperature: 1.050000 Total energy: -345.443196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.443196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.882378 (E_RNA) where: Base-Base interactions energy: -235.109 where: short stacking energy: -96.823 Base-Backbone interact. energy: -1.047 local terms energy: -109.726763 where: bonds (distance) C4'-P energy: -21.533 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -26.406 flat angles P-C4'-P energy: -13.735 tors. eta vs tors. theta energy: -22.816 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 812 Temperature: 1.100000 Total energy: -346.745173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.745173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.788409 (E_RNA) where: Base-Base interactions energy: -233.090 where: short stacking energy: -101.549 Base-Backbone interact. energy: -0.093 local terms energy: -113.605935 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -24.684 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -23.099 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 812 Temperature: 1.150000 Total energy: -370.077124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.077124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.153807 (E_RNA) where: Base-Base interactions energy: -254.941 where: short stacking energy: -102.910 Base-Backbone interact. energy: -1.051 local terms energy: -114.234575 where: bonds (distance) C4'-P energy: -25.358 bonds (distance) P-C4' energy: -19.029 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -12.380 tors. eta vs tors. theta energy: -26.663 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 812 Temperature: 1.200000 Total energy: -308.929494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.929494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.366750 (E_RNA) where: Base-Base interactions energy: -217.092 where: short stacking energy: -95.741 Base-Backbone interact. energy: 2.169 local terms energy: -94.443667 where: bonds (distance) C4'-P energy: -18.627 bonds (distance) P-C4' energy: -14.427 flat angles C4'-P-C4' energy: -20.839 flat angles P-C4'-P energy: -18.373 tors. eta vs tors. theta energy: -22.176 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 812 Temperature: 1.250000 Total energy: -283.234194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.234194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.384700 (E_RNA) where: Base-Base interactions energy: -205.161 where: short stacking energy: -74.320 Base-Backbone interact. energy: -0.857 local terms energy: -84.367558 where: bonds (distance) C4'-P energy: -18.037 bonds (distance) P-C4' energy: -17.035 flat angles C4'-P-C4' energy: -23.552 flat angles P-C4'-P energy: -10.644 tors. eta vs tors. theta energy: -15.099 Dist. restrs. and SS energy: 7.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 812 Temperature: 1.300000 Total energy: -315.378538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.378538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.543588 (E_RNA) where: Base-Base interactions energy: -215.482 where: short stacking energy: -93.183 Base-Backbone interact. energy: -0.285 local terms energy: -99.775773 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -20.677 flat angles C4'-P-C4' energy: -17.984 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -19.725 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 812 Temperature: 1.350000 Total energy: -309.129469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.129469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.153423 (E_RNA) where: Base-Base interactions energy: -215.399 where: short stacking energy: -88.684 Base-Backbone interact. energy: -1.370 local terms energy: -92.577125 where: bonds (distance) C4'-P energy: -20.519 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -15.880 flat angles P-C4'-P energy: -15.331 tors. eta vs tors. theta energy: -15.664 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 813 Temperature: 0.900000 Total energy: -422.321222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.321222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.423577 (E_RNA) where: Base-Base interactions energy: -295.042 where: short stacking energy: -125.717 Base-Backbone interact. energy: -1.246 local terms energy: -126.135203 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -26.077 flat angles P-C4'-P energy: -16.800 tors. eta vs tors. theta energy: -33.585 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 813 Temperature: 0.950000 Total energy: -403.222343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.222343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.277763 (E_RNA) where: Base-Base interactions energy: -278.853 where: short stacking energy: -113.003 Base-Backbone interact. energy: -2.352 local terms energy: -122.073065 where: bonds (distance) C4'-P energy: -23.401 bonds (distance) P-C4' energy: -29.632 flat angles C4'-P-C4' energy: -26.029 flat angles P-C4'-P energy: -15.430 tors. eta vs tors. theta energy: -27.582 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 813 Temperature: 1.000000 Total energy: -372.849768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.849768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.910427 (E_RNA) where: Base-Base interactions energy: -261.582 where: short stacking energy: -108.912 Base-Backbone interact. energy: -0.500 local terms energy: -110.828047 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -23.012 flat angles C4'-P-C4' energy: -23.384 flat angles P-C4'-P energy: -13.470 tors. eta vs tors. theta energy: -26.714 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 813 Temperature: 1.050000 Total energy: -348.096505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.096505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.342462 (E_RNA) where: Base-Base interactions energy: -231.162 where: short stacking energy: -97.568 Base-Backbone interact. energy: -0.578 local terms energy: -116.601995 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -26.167 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -21.777 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 813 Temperature: 1.100000 Total energy: -324.481517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.481517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.819122 (E_RNA) where: Base-Base interactions energy: -218.564 where: short stacking energy: -81.618 Base-Backbone interact. energy: -1.077 local terms energy: -105.177402 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -26.782 flat angles P-C4'-P energy: -14.729 tors. eta vs tors. theta energy: -12.792 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 813 Temperature: 1.150000 Total energy: -342.674053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.674053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.765359 (E_RNA) where: Base-Base interactions energy: -238.630 where: short stacking energy: -92.768 Base-Backbone interact. energy: 0.199 local terms energy: -105.526307 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -20.315 flat angles C4'-P-C4' energy: -20.534 flat angles P-C4'-P energy: -16.820 tors. eta vs tors. theta energy: -18.956 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.192 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 813 Temperature: 1.200000 Total energy: -308.940167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.940167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.146845 (E_RNA) where: Base-Base interactions energy: -215.544 where: short stacking energy: -83.358 Base-Backbone interact. energy: 1.380 local terms energy: -94.982309 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -22.573 flat angles P-C4'-P energy: -11.210 tors. eta vs tors. theta energy: -12.304 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 813 Temperature: 1.250000 Total energy: -327.262291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.262291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.270957 (E_RNA) where: Base-Base interactions energy: -220.822 where: short stacking energy: -89.693 Base-Backbone interact. energy: 0.520 local terms energy: -106.968992 where: bonds (distance) C4'-P energy: -16.263 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -22.132 flat angles P-C4'-P energy: -15.961 tors. eta vs tors. theta energy: -24.463 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 813 Temperature: 1.300000 Total energy: -288.677676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.677676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.946210 (E_RNA) where: Base-Base interactions energy: -211.166 where: short stacking energy: -87.941 Base-Backbone interact. energy: -0.714 local terms energy: -84.132540 where: bonds (distance) C4'-P energy: -18.590 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -13.578 flat angles P-C4'-P energy: -8.929 tors. eta vs tors. theta energy: -20.694 Dist. restrs. and SS energy: 7.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 813 Temperature: 1.350000 Total energy: -299.017999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.017999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.041953 (E_RNA) where: Base-Base interactions energy: -212.630 where: short stacking energy: -85.806 Base-Backbone interact. energy: -1.172 local terms energy: -85.524095 where: bonds (distance) C4'-P energy: -17.099 bonds (distance) P-C4' energy: -19.324 flat angles C4'-P-C4' energy: -16.683 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: -17.106 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 814 Temperature: 0.900000 Total energy: -429.281087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.281087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.596254 (E_RNA) where: Base-Base interactions energy: -301.474 where: short stacking energy: -131.854 Base-Backbone interact. energy: -1.513 local terms energy: -126.608893 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -28.116 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -34.151 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 814 Temperature: 0.950000 Total energy: -395.550265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.550265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.703147 (E_RNA) where: Base-Base interactions energy: -276.424 where: short stacking energy: -114.750 Base-Backbone interact. energy: -3.197 local terms energy: -116.082037 where: bonds (distance) C4'-P energy: -20.407 bonds (distance) P-C4' energy: -27.924 flat angles C4'-P-C4' energy: -26.044 flat angles P-C4'-P energy: -16.513 tors. eta vs tors. theta energy: -25.195 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 814 Temperature: 1.000000 Total energy: -388.771382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.771382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.900073 (E_RNA) where: Base-Base interactions energy: -267.155 where: short stacking energy: -112.801 Base-Backbone interact. energy: -1.666 local terms energy: -121.071692 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -27.440 flat angles P-C4'-P energy: -16.258 tors. eta vs tors. theta energy: -26.138 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.993 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 814 Temperature: 1.050000 Total energy: -340.580891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.580891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.675456 (E_RNA) where: Base-Base interactions energy: -229.401 where: short stacking energy: -93.020 Base-Backbone interact. energy: 0.902 local terms energy: -112.176426 where: bonds (distance) C4'-P energy: -24.634 bonds (distance) P-C4' energy: -29.662 flat angles C4'-P-C4' energy: -23.032 flat angles P-C4'-P energy: -16.335 tors. eta vs tors. theta energy: -18.513 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 814 Temperature: 1.100000 Total energy: -357.939490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.939490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.149592 (E_RNA) where: Base-Base interactions energy: -241.283 where: short stacking energy: -95.615 Base-Backbone interact. energy: 2.250 local terms energy: -119.117215 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -23.075 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -23.799 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 814 Temperature: 1.150000 Total energy: -330.860466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.860466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.071204 (E_RNA) where: Base-Base interactions energy: -226.638 where: short stacking energy: -91.573 Base-Backbone interact. energy: -0.917 local terms energy: -104.667697 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -20.919 flat angles P-C4'-P energy: -13.953 tors. eta vs tors. theta energy: -19.521 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.151 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 814 Temperature: 1.200000 Total energy: -336.559746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.559746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.715835 (E_RNA) where: Base-Base interactions energy: -228.808 where: short stacking energy: -96.995 Base-Backbone interact. energy: -0.295 local terms energy: -107.612800 where: bonds (distance) C4'-P energy: -23.670 bonds (distance) P-C4' energy: -21.487 flat angles C4'-P-C4' energy: -22.879 flat angles P-C4'-P energy: -16.160 tors. eta vs tors. theta energy: -23.418 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 814 Temperature: 1.250000 Total energy: -294.691680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.691680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.755423 (E_RNA) where: Base-Base interactions energy: -211.242 where: short stacking energy: -83.575 Base-Backbone interact. energy: 0.699 local terms energy: -84.212254 where: bonds (distance) C4'-P energy: -14.617 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -23.268 flat angles P-C4'-P energy: -11.427 tors. eta vs tors. theta energy: -6.571 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 814 Temperature: 1.300000 Total energy: -276.872805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.872805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.742274 (E_RNA) where: Base-Base interactions energy: -189.505 where: short stacking energy: -77.860 Base-Backbone interact. energy: -1.400 local terms energy: -86.837963 where: bonds (distance) C4'-P energy: -16.999 bonds (distance) P-C4' energy: -20.776 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -7.025 tors. eta vs tors. theta energy: -13.279 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 814 Temperature: 1.350000 Total energy: -277.078981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.078981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.069092 (E_RNA) where: Base-Base interactions energy: -195.122 where: short stacking energy: -81.471 Base-Backbone interact. energy: 0.162 local terms energy: -91.109411 where: bonds (distance) C4'-P energy: -16.520 bonds (distance) P-C4' energy: -14.079 flat angles C4'-P-C4' energy: -24.449 flat angles P-C4'-P energy: -21.708 tors. eta vs tors. theta energy: -14.354 Dist. restrs. and SS energy: 8.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 815 Temperature: 0.900000 Total energy: -426.098519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.098519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.185208 (E_RNA) where: Base-Base interactions energy: -289.643 where: short stacking energy: -120.143 Base-Backbone interact. energy: -1.966 local terms energy: -134.576247 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -30.039 flat angles C4'-P-C4' energy: -25.445 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -28.910 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 815 Temperature: 0.950000 Total energy: -376.598959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.598959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.646947 (E_RNA) where: Base-Base interactions energy: -253.291 where: short stacking energy: -104.324 Base-Backbone interact. energy: -1.226 local terms energy: -122.129348 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -28.063 flat angles P-C4'-P energy: -17.306 tors. eta vs tors. theta energy: -23.502 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 815 Temperature: 1.000000 Total energy: -399.424403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.424403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.622067 (E_RNA) where: Base-Base interactions energy: -267.789 where: short stacking energy: -110.377 Base-Backbone interact. energy: -1.913 local terms energy: -130.131479 where: bonds (distance) C4'-P energy: -29.614 bonds (distance) P-C4' energy: -31.687 flat angles C4'-P-C4' energy: -23.384 flat angles P-C4'-P energy: -19.112 tors. eta vs tors. theta energy: -26.334 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 815 Temperature: 1.050000 Total energy: -357.419652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.419652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.464747 (E_RNA) where: Base-Base interactions energy: -236.502 where: short stacking energy: -90.120 Base-Backbone interact. energy: -0.359 local terms energy: -120.604020 where: bonds (distance) C4'-P energy: -20.882 bonds (distance) P-C4' energy: -30.026 flat angles C4'-P-C4' energy: -27.106 flat angles P-C4'-P energy: -18.201 tors. eta vs tors. theta energy: -24.390 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 815 Temperature: 1.100000 Total energy: -348.420175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.420175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.467662 (E_RNA) where: Base-Base interactions energy: -237.854 where: short stacking energy: -98.894 Base-Backbone interact. energy: 0.960 local terms energy: -111.574000 where: bonds (distance) C4'-P energy: -24.627 bonds (distance) P-C4' energy: -19.918 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -17.308 tors. eta vs tors. theta energy: -20.328 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 815 Temperature: 1.150000 Total energy: -346.396884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.396884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.463420 (E_RNA) where: Base-Base interactions energy: -235.478 where: short stacking energy: -99.549 Base-Backbone interact. energy: -0.273 local terms energy: -110.712413 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -24.284 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: -18.149 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 815 Temperature: 1.200000 Total energy: -329.376776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.376776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.648450 (E_RNA) where: Base-Base interactions energy: -225.731 where: short stacking energy: -83.267 Base-Backbone interact. energy: 0.620 local terms energy: -105.523568 where: bonds (distance) C4'-P energy: -18.416 bonds (distance) P-C4' energy: -28.076 flat angles C4'-P-C4' energy: -17.169 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -21.946 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.986 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 815 Temperature: 1.250000 Total energy: -300.673500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.673500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.057067 (E_RNA) where: Base-Base interactions energy: -209.298 where: short stacking energy: -76.354 Base-Backbone interact. energy: 1.514 local terms energy: -93.273713 where: bonds (distance) C4'-P energy: -20.002 bonds (distance) P-C4' energy: -18.559 flat angles C4'-P-C4' energy: -26.567 flat angles P-C4'-P energy: -15.975 tors. eta vs tors. theta energy: -12.170 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 815 Temperature: 1.300000 Total energy: -276.830450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.830450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.389946 (E_RNA) where: Base-Base interactions energy: -183.110 where: short stacking energy: -75.509 Base-Backbone interact. energy: -0.191 local terms energy: -95.418439 where: bonds (distance) C4'-P energy: -20.411 bonds (distance) P-C4' energy: -21.957 flat angles C4'-P-C4' energy: -25.611 flat angles P-C4'-P energy: -11.422 tors. eta vs tors. theta energy: -16.018 Dist. restrs. and SS energy: 1.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 815 Temperature: 1.350000 Total energy: -276.838123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.838123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.818136 (E_RNA) where: Base-Base interactions energy: -200.637 where: short stacking energy: -84.384 Base-Backbone interact. energy: -0.672 local terms energy: -82.697650 where: bonds (distance) C4'-P energy: -16.698 bonds (distance) P-C4' energy: -19.885 flat angles C4'-P-C4' energy: -20.313 flat angles P-C4'-P energy: -15.080 tors. eta vs tors. theta energy: -10.721 Dist. restrs. and SS energy: 5.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.189 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 816 Temperature: 0.900000 Total energy: -417.369074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.369074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.794730 (E_RNA) where: Base-Base interactions energy: -291.480 where: short stacking energy: -124.163 Base-Backbone interact. energy: -2.379 local terms energy: -123.935692 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -24.252 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -28.114 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 816 Temperature: 0.950000 Total energy: -394.446878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.446878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.481672 (E_RNA) where: Base-Base interactions energy: -276.171 where: short stacking energy: -121.125 Base-Backbone interact. energy: 0.265 local terms energy: -118.574954 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -28.854 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -10.783 tors. eta vs tors. theta energy: -28.947 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 816 Temperature: 1.000000 Total energy: -380.873599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.873599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.282215 (E_RNA) where: Base-Base interactions energy: -260.060 where: short stacking energy: -105.929 Base-Backbone interact. energy: -0.964 local terms energy: -120.258933 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -29.316 flat angles C4'-P-C4' energy: -22.507 flat angles P-C4'-P energy: -18.322 tors. eta vs tors. theta energy: -25.204 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 816 Temperature: 1.050000 Total energy: -367.801935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.801935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.142575 (E_RNA) where: Base-Base interactions energy: -259.343 where: short stacking energy: -108.454 Base-Backbone interact. energy: -0.938 local terms energy: -108.097049 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -24.067 flat angles P-C4'-P energy: -13.491 tors. eta vs tors. theta energy: -23.476 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 816 Temperature: 1.100000 Total energy: -340.928586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.928586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.397367 (E_RNA) where: Base-Base interactions energy: -235.173 where: short stacking energy: -99.191 Base-Backbone interact. energy: -0.281 local terms energy: -105.943085 where: bonds (distance) C4'-P energy: -22.399 bonds (distance) P-C4' energy: -24.604 flat angles C4'-P-C4' energy: -23.648 flat angles P-C4'-P energy: -12.189 tors. eta vs tors. theta energy: -23.103 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 816 Temperature: 1.150000 Total energy: -322.503153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.503153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.568662 (E_RNA) where: Base-Base interactions energy: -224.157 where: short stacking energy: -90.995 Base-Backbone interact. energy: -0.270 local terms energy: -98.141334 where: bonds (distance) C4'-P energy: -18.784 bonds (distance) P-C4' energy: -23.448 flat angles C4'-P-C4' energy: -27.124 flat angles P-C4'-P energy: -13.068 tors. eta vs tors. theta energy: -15.717 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 816 Temperature: 1.200000 Total energy: -307.450153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.450153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.539724 (E_RNA) where: Base-Base interactions energy: -209.677 where: short stacking energy: -82.612 Base-Backbone interact. energy: 0.941 local terms energy: -98.804164 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -21.732 flat angles C4'-P-C4' energy: -23.099 flat angles P-C4'-P energy: -16.452 tors. eta vs tors. theta energy: -15.227 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 816 Temperature: 1.250000 Total energy: -323.947778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.947778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.104022 (E_RNA) where: Base-Base interactions energy: -237.058 where: short stacking energy: -88.769 Base-Backbone interact. energy: 2.627 local terms energy: -89.672589 where: bonds (distance) C4'-P energy: -15.937 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -22.468 flat angles P-C4'-P energy: -7.843 tors. eta vs tors. theta energy: -18.019 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 816 Temperature: 1.300000 Total energy: -282.155087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.155087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.332606 (E_RNA) where: Base-Base interactions energy: -195.296 where: short stacking energy: -80.194 Base-Backbone interact. energy: -0.915 local terms energy: -94.121287 where: bonds (distance) C4'-P energy: -19.393 bonds (distance) P-C4' energy: -18.807 flat angles C4'-P-C4' energy: -20.759 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -12.256 Dist. restrs. and SS energy: 8.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 816 Temperature: 1.350000 Total energy: -275.906543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.906543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.897129 (E_RNA) where: Base-Base interactions energy: -200.648 where: short stacking energy: -87.362 Base-Backbone interact. energy: -0.556 local terms energy: -75.937782 where: bonds (distance) C4'-P energy: -12.874 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -16.521 flat angles P-C4'-P energy: -12.740 tors. eta vs tors. theta energy: -13.593 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 817 Temperature: 0.900000 Total energy: -406.876899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.876899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.194113 (E_RNA) where: Base-Base interactions energy: -278.082 where: short stacking energy: -117.793 Base-Backbone interact. energy: -1.257 local terms energy: -127.855472 where: bonds (distance) C4'-P energy: -22.585 bonds (distance) P-C4' energy: -32.214 flat angles C4'-P-C4' energy: -23.628 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -29.103 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 817 Temperature: 0.950000 Total energy: -400.857106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.857106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.912224 (E_RNA) where: Base-Base interactions energy: -278.398 where: short stacking energy: -109.939 Base-Backbone interact. energy: -0.489 local terms energy: -122.024579 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -28.675 flat angles C4'-P-C4' energy: -28.815 flat angles P-C4'-P energy: -14.021 tors. eta vs tors. theta energy: -25.689 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 817 Temperature: 1.000000 Total energy: -389.681879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.681879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.062119 (E_RNA) where: Base-Base interactions energy: -267.894 where: short stacking energy: -122.606 Base-Backbone interact. energy: -1.222 local terms energy: -120.946024 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -22.233 flat angles C4'-P-C4' energy: -25.338 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: -29.738 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 817 Temperature: 1.050000 Total energy: -376.318646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.318646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.529798 (E_RNA) where: Base-Base interactions energy: -264.583 where: short stacking energy: -121.911 Base-Backbone interact. energy: 1.359 local terms energy: -113.305519 where: bonds (distance) C4'-P energy: -16.318 bonds (distance) P-C4' energy: -21.144 flat angles C4'-P-C4' energy: -27.762 flat angles P-C4'-P energy: -16.838 tors. eta vs tors. theta energy: -31.244 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 817 Temperature: 1.100000 Total energy: -344.063037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.063037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.120775 (E_RNA) where: Base-Base interactions energy: -233.057 where: short stacking energy: -98.823 Base-Backbone interact. energy: -0.834 local terms energy: -110.229418 where: bonds (distance) C4'-P energy: -15.493 bonds (distance) P-C4' energy: -30.308 flat angles C4'-P-C4' energy: -28.263 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -17.601 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 817 Temperature: 1.150000 Total energy: -338.884744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.884744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.992509 (E_RNA) where: Base-Base interactions energy: -223.612 where: short stacking energy: -92.715 Base-Backbone interact. energy: -0.265 local terms energy: -115.115691 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -24.532 flat angles P-C4'-P energy: -15.577 tors. eta vs tors. theta energy: -21.102 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 817 Temperature: 1.200000 Total energy: -315.563500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.563500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.618860 (E_RNA) where: Base-Base interactions energy: -220.566 where: short stacking energy: -82.570 Base-Backbone interact. energy: 1.013 local terms energy: -96.066070 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -19.665 flat angles C4'-P-C4' energy: -22.954 flat angles P-C4'-P energy: -14.915 tors. eta vs tors. theta energy: -16.420 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 817 Temperature: 1.250000 Total energy: -321.322794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.322794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.475578 (E_RNA) where: Base-Base interactions energy: -222.443 where: short stacking energy: -87.620 Base-Backbone interact. energy: -0.594 local terms energy: -99.769452 where: bonds (distance) C4'-P energy: -19.448 bonds (distance) P-C4' energy: -28.927 flat angles C4'-P-C4' energy: -21.771 flat angles P-C4'-P energy: -14.392 tors. eta vs tors. theta energy: -15.232 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.331 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 817 Temperature: 1.300000 Total energy: -278.781947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.781947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.187358 (E_RNA) where: Base-Base interactions energy: -183.283 where: short stacking energy: -73.225 Base-Backbone interact. energy: -1.240 local terms energy: -101.245767 where: bonds (distance) C4'-P energy: -19.499 bonds (distance) P-C4' energy: -24.410 flat angles C4'-P-C4' energy: -27.067 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -12.119 Dist. restrs. and SS energy: 6.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 817 Temperature: 1.350000 Total energy: -283.211211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.211211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.173088 (E_RNA) where: Base-Base interactions energy: -193.397 where: short stacking energy: -72.777 Base-Backbone interact. energy: 0.477 local terms energy: -94.806774 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -18.520 flat angles P-C4'-P energy: -16.710 tors. eta vs tors. theta energy: -8.837 Dist. restrs. and SS energy: 3.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 818 Temperature: 0.900000 Total energy: -406.111969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.111969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.280900 (E_RNA) where: Base-Base interactions energy: -279.878 where: short stacking energy: -121.202 Base-Backbone interact. energy: -0.566 local terms energy: -125.982918 where: bonds (distance) C4'-P energy: -30.065 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -26.295 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -28.179 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 818 Temperature: 0.950000 Total energy: -416.486171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.486171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.743872 (E_RNA) where: Base-Base interactions energy: -286.364 where: short stacking energy: -121.025 Base-Backbone interact. energy: -3.617 local terms energy: -126.763711 where: bonds (distance) C4'-P energy: -29.669 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -23.885 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -28.183 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 818 Temperature: 1.000000 Total energy: -380.923937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.923937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.305783 (E_RNA) where: Base-Base interactions energy: -260.626 where: short stacking energy: -115.995 Base-Backbone interact. energy: -0.823 local terms energy: -119.857502 where: bonds (distance) C4'-P energy: -23.711 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -25.779 flat angles P-C4'-P energy: -12.938 tors. eta vs tors. theta energy: -32.043 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 818 Temperature: 1.050000 Total energy: -358.788952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.788952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.886027 (E_RNA) where: Base-Base interactions energy: -251.400 where: short stacking energy: -102.872 Base-Backbone interact. energy: -1.374 local terms energy: -106.112821 where: bonds (distance) C4'-P energy: -22.262 bonds (distance) P-C4' energy: -25.021 flat angles C4'-P-C4' energy: -22.857 flat angles P-C4'-P energy: -16.245 tors. eta vs tors. theta energy: -19.728 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 818 Temperature: 1.100000 Total energy: -349.232058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.232058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.456392 (E_RNA) where: Base-Base interactions energy: -241.553 where: short stacking energy: -102.456 Base-Backbone interact. energy: 2.210 local terms energy: -110.113875 where: bonds (distance) C4'-P energy: -24.845 bonds (distance) P-C4' energy: -29.586 flat angles C4'-P-C4' energy: -20.940 flat angles P-C4'-P energy: -14.271 tors. eta vs tors. theta energy: -20.472 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 818 Temperature: 1.150000 Total energy: -326.547599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.547599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.744660 (E_RNA) where: Base-Base interactions energy: -223.663 where: short stacking energy: -96.385 Base-Backbone interact. energy: -0.768 local terms energy: -103.060812 where: bonds (distance) C4'-P energy: -22.929 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -27.283 flat angles P-C4'-P energy: -5.915 tors. eta vs tors. theta energy: -22.690 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.747 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 818 Temperature: 1.200000 Total energy: -322.197979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.197979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.336690 (E_RNA) where: Base-Base interactions energy: -227.596 where: short stacking energy: -81.079 Base-Backbone interact. energy: 0.453 local terms energy: -95.193594 where: bonds (distance) C4'-P energy: -18.462 bonds (distance) P-C4' energy: -23.799 flat angles C4'-P-C4' energy: -24.983 flat angles P-C4'-P energy: -14.999 tors. eta vs tors. theta energy: -12.950 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 818 Temperature: 1.250000 Total energy: -291.280111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.280111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.313092 (E_RNA) where: Base-Base interactions energy: -210.033 where: short stacking energy: -77.650 Base-Backbone interact. energy: -1.050 local terms energy: -84.961007 where: bonds (distance) C4'-P energy: -18.438 bonds (distance) P-C4' energy: -17.179 flat angles C4'-P-C4' energy: -20.903 flat angles P-C4'-P energy: -12.873 tors. eta vs tors. theta energy: -15.568 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.731 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 818 Temperature: 1.300000 Total energy: -307.443817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.443817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.209850 (E_RNA) where: Base-Base interactions energy: -207.153 where: short stacking energy: -102.328 Base-Backbone interact. energy: 1.687 local terms energy: -102.743890 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -18.343 flat angles C4'-P-C4' energy: -22.577 flat angles P-C4'-P energy: -16.301 tors. eta vs tors. theta energy: -21.287 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 818 Temperature: 1.350000 Total energy: -280.405854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.405854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.830214 (E_RNA) where: Base-Base interactions energy: -195.469 where: short stacking energy: -77.218 Base-Backbone interact. energy: 0.424 local terms energy: -90.516086 where: bonds (distance) C4'-P energy: -19.044 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -17.712 flat angles P-C4'-P energy: -11.697 tors. eta vs tors. theta energy: -15.449 Dist. restrs. and SS energy: 4.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.731 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 819 Temperature: 0.900000 Total energy: -396.111071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.111071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.596800 (E_RNA) where: Base-Base interactions energy: -277.624 where: short stacking energy: -112.215 Base-Backbone interact. energy: -1.234 local terms energy: -119.790526 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -12.889 tors. eta vs tors. theta energy: -26.783 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.052 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 819 Temperature: 0.950000 Total energy: -419.544990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.544990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.732661 (E_RNA) where: Base-Base interactions energy: -289.159 where: short stacking energy: -116.600 Base-Backbone interact. energy: -2.134 local terms energy: -128.439805 where: bonds (distance) C4'-P energy: -28.107 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -25.426 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -32.161 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 819 Temperature: 1.000000 Total energy: -385.126026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.126026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.259466 (E_RNA) where: Base-Base interactions energy: -252.108 where: short stacking energy: -108.637 Base-Backbone interact. energy: -1.244 local terms energy: -131.907078 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -31.715 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -28.622 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 819 Temperature: 1.050000 Total energy: -358.037167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.037167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.207956 (E_RNA) where: Base-Base interactions energy: -247.231 where: short stacking energy: -100.897 Base-Backbone interact. energy: 2.343 local terms energy: -113.320142 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -28.629 flat angles P-C4'-P energy: -16.534 tors. eta vs tors. theta energy: -22.103 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 819 Temperature: 1.100000 Total energy: -346.015952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.015952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.167226 (E_RNA) where: Base-Base interactions energy: -245.290 where: short stacking energy: -100.287 Base-Backbone interact. energy: -1.249 local terms energy: -99.628102 where: bonds (distance) C4'-P energy: -20.238 bonds (distance) P-C4' energy: -30.080 flat angles C4'-P-C4' energy: -19.384 flat angles P-C4'-P energy: -10.362 tors. eta vs tors. theta energy: -19.565 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 819 Temperature: 1.150000 Total energy: -331.451260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.451260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.722903 (E_RNA) where: Base-Base interactions energy: -235.114 where: short stacking energy: -95.105 Base-Backbone interact. energy: -0.027 local terms energy: -98.295625 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -24.027 flat angles C4'-P-C4' energy: -21.288 flat angles P-C4'-P energy: -11.991 tors. eta vs tors. theta energy: -18.075 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.714 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 819 Temperature: 1.200000 Total energy: -304.924483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.924483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.013893 (E_RNA) where: Base-Base interactions energy: -219.379 where: short stacking energy: -80.451 Base-Backbone interact. energy: 3.451 local terms energy: -89.085929 where: bonds (distance) C4'-P energy: -17.676 bonds (distance) P-C4' energy: -21.470 flat angles C4'-P-C4' energy: -19.405 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -10.396 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 819 Temperature: 1.250000 Total energy: -302.729674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.729674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.761838 (E_RNA) where: Base-Base interactions energy: -222.706 where: short stacking energy: -99.038 Base-Backbone interact. energy: -2.058 local terms energy: -78.166594 where: bonds (distance) C4'-P energy: -13.746 bonds (distance) P-C4' energy: -16.180 flat angles C4'-P-C4' energy: -23.830 flat angles P-C4'-P energy: -5.246 tors. eta vs tors. theta energy: -19.164 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 819 Temperature: 1.300000 Total energy: -350.202109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.202109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.281581 (E_RNA) where: Base-Base interactions energy: -248.874 where: short stacking energy: -101.465 Base-Backbone interact. energy: -0.580 local terms energy: -105.444366 where: bonds (distance) C4'-P energy: -27.163 bonds (distance) P-C4' energy: -20.277 flat angles C4'-P-C4' energy: -22.049 flat angles P-C4'-P energy: -9.632 tors. eta vs tors. theta energy: -26.324 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.616 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 819 Temperature: 1.350000 Total energy: -285.695133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.695133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.804502 (E_RNA) where: Base-Base interactions energy: -213.120 where: short stacking energy: -84.399 Base-Backbone interact. energy: -0.217 local terms energy: -77.467473 where: bonds (distance) C4'-P energy: -17.783 bonds (distance) P-C4' energy: -20.060 flat angles C4'-P-C4' energy: -23.092 flat angles P-C4'-P energy: -7.332 tors. eta vs tors. theta energy: -9.200 Dist. restrs. and SS energy: 5.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 820 Temperature: 0.900000 Total energy: -418.485365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.485365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.622383 (E_RNA) where: Base-Base interactions energy: -284.748 where: short stacking energy: -118.761 Base-Backbone interact. energy: -1.915 local terms energy: -131.959266 where: bonds (distance) C4'-P energy: -24.220 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -29.526 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 820 Temperature: 0.950000 Total energy: -384.363782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.363782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.639604 (E_RNA) where: Base-Base interactions energy: -269.137 where: short stacking energy: -113.716 Base-Backbone interact. energy: 0.122 local terms energy: -115.869359 where: bonds (distance) C4'-P energy: -17.773 bonds (distance) P-C4' energy: -27.982 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: -23.448 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 820 Temperature: 1.000000 Total energy: -394.070240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.070240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.092582 (E_RNA) where: Base-Base interactions energy: -260.640 where: short stacking energy: -108.110 Base-Backbone interact. energy: -0.664 local terms energy: -132.788653 where: bonds (distance) C4'-P energy: -26.083 bonds (distance) P-C4' energy: -30.212 flat angles C4'-P-C4' energy: -28.533 flat angles P-C4'-P energy: -18.482 tors. eta vs tors. theta energy: -29.479 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 820 Temperature: 1.050000 Total energy: -369.479282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.479282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.557380 (E_RNA) where: Base-Base interactions energy: -261.270 where: short stacking energy: -111.313 Base-Backbone interact. energy: -1.030 local terms energy: -107.256697 where: bonds (distance) C4'-P energy: -18.928 bonds (distance) P-C4' energy: -21.985 flat angles C4'-P-C4' energy: -27.603 flat angles P-C4'-P energy: -13.371 tors. eta vs tors. theta energy: -25.369 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 820 Temperature: 1.100000 Total energy: -346.838734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.838734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.949463 (E_RNA) where: Base-Base interactions energy: -237.470 where: short stacking energy: -89.836 Base-Backbone interact. energy: -1.575 local terms energy: -107.904235 where: bonds (distance) C4'-P energy: -19.601 bonds (distance) P-C4' energy: -23.530 flat angles C4'-P-C4' energy: -23.323 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -19.548 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 820 Temperature: 1.150000 Total energy: -335.494309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.494309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.607190 (E_RNA) where: Base-Base interactions energy: -223.808 where: short stacking energy: -88.493 Base-Backbone interact. energy: -0.046 local terms energy: -112.495437 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -23.564 flat angles P-C4'-P energy: -18.321 tors. eta vs tors. theta energy: -19.435 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.742 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 820 Temperature: 1.200000 Total energy: -304.994816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.994816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.478228 (E_RNA) where: Base-Base interactions energy: -205.686 where: short stacking energy: -73.751 Base-Backbone interact. energy: -0.129 local terms energy: -99.731373 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -23.306 flat angles P-C4'-P energy: -11.773 tors. eta vs tors. theta energy: -14.411 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 820 Temperature: 1.250000 Total energy: -308.145640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.145640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.189075 (E_RNA) where: Base-Base interactions energy: -208.792 where: short stacking energy: -92.338 Base-Backbone interact. energy: -0.517 local terms energy: -100.879530 where: bonds (distance) C4'-P energy: -20.109 bonds (distance) P-C4' energy: -28.504 flat angles C4'-P-C4' energy: -22.050 flat angles P-C4'-P energy: -11.693 tors. eta vs tors. theta energy: -18.524 Dist. restrs. and SS energy: 2.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 820 Temperature: 1.300000 Total energy: -334.792812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.792812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.304849 (E_RNA) where: Base-Base interactions energy: -238.758 where: short stacking energy: -97.497 Base-Backbone interact. energy: -0.132 local terms energy: -101.920065 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -22.702 flat angles C4'-P-C4' energy: -20.253 flat angles P-C4'-P energy: -13.515 tors. eta vs tors. theta energy: -23.140 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.505 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 820 Temperature: 1.350000 Total energy: -279.014682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.014682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.212575 (E_RNA) where: Base-Base interactions energy: -187.450 where: short stacking energy: -82.645 Base-Backbone interact. energy: -1.730 local terms energy: -97.032296 where: bonds (distance) C4'-P energy: -14.996 bonds (distance) P-C4' energy: -24.945 flat angles C4'-P-C4' energy: -26.323 flat angles P-C4'-P energy: -18.408 tors. eta vs tors. theta energy: -12.360 Dist. restrs. and SS energy: 7.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 821 Temperature: 0.900000 Total energy: -421.955047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.955047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.966434 (E_RNA) where: Base-Base interactions energy: -298.008 where: short stacking energy: -122.283 Base-Backbone interact. energy: -2.312 local terms energy: -121.645832 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -28.075 flat angles P-C4'-P energy: -16.531 tors. eta vs tors. theta energy: -30.480 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 821 Temperature: 0.950000 Total energy: -404.989583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.989583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.000566 (E_RNA) where: Base-Base interactions energy: -280.159 where: short stacking energy: -116.014 Base-Backbone interact. energy: -1.102 local terms energy: -123.739636 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -28.001 flat angles P-C4'-P energy: -18.081 tors. eta vs tors. theta energy: -26.284 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 821 Temperature: 1.000000 Total energy: -391.287472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.287472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.370043 (E_RNA) where: Base-Base interactions energy: -268.207 where: short stacking energy: -112.219 Base-Backbone interact. energy: -0.811 local terms energy: -122.352573 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -27.268 flat angles C4'-P-C4' energy: -23.147 flat angles P-C4'-P energy: -16.742 tors. eta vs tors. theta energy: -32.409 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 821 Temperature: 1.050000 Total energy: -352.820913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.820913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.876341 (E_RNA) where: Base-Base interactions energy: -253.169 where: short stacking energy: -101.052 Base-Backbone interact. energy: -1.288 local terms energy: -98.419382 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -21.956 flat angles C4'-P-C4' energy: -15.361 flat angles P-C4'-P energy: -14.923 tors. eta vs tors. theta energy: -21.904 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 821 Temperature: 1.100000 Total energy: -356.833812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.833812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.891375 (E_RNA) where: Base-Base interactions energy: -238.741 where: short stacking energy: -96.356 Base-Backbone interact. energy: -1.619 local terms energy: -116.531124 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -24.459 flat angles C4'-P-C4' energy: -27.474 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -18.642 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 821 Temperature: 1.150000 Total energy: -322.824004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.824004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.125121 (E_RNA) where: Base-Base interactions energy: -220.118 where: short stacking energy: -89.045 Base-Backbone interact. energy: -0.669 local terms energy: -102.338536 where: bonds (distance) C4'-P energy: -18.188 bonds (distance) P-C4' energy: -22.725 flat angles C4'-P-C4' energy: -27.341 flat angles P-C4'-P energy: -18.581 tors. eta vs tors. theta energy: -15.502 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 821 Temperature: 1.200000 Total energy: -313.258978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.258978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.628357 (E_RNA) where: Base-Base interactions energy: -220.639 where: short stacking energy: -81.771 Base-Backbone interact. energy: 0.446 local terms energy: -93.435388 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -26.523 flat angles P-C4'-P energy: -2.764 tors. eta vs tors. theta energy: -13.523 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 821 Temperature: 1.250000 Total energy: -326.910145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.910145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.143171 (E_RNA) where: Base-Base interactions energy: -216.557 where: short stacking energy: -95.985 Base-Backbone interact. energy: 0.415 local terms energy: -111.121667 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -22.885 flat angles C4'-P-C4' energy: -27.176 flat angles P-C4'-P energy: -10.670 tors. eta vs tors. theta energy: -27.781 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 821 Temperature: 1.300000 Total energy: -304.290336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.290336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.268967 (E_RNA) where: Base-Base interactions energy: -213.779 where: short stacking energy: -89.097 Base-Backbone interact. energy: 0.511 local terms energy: -92.001514 where: bonds (distance) C4'-P energy: -19.616 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -19.890 flat angles P-C4'-P energy: -9.745 tors. eta vs tors. theta energy: -17.905 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 821 Temperature: 1.350000 Total energy: -283.808925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.808925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.093008 (E_RNA) where: Base-Base interactions energy: -196.152 where: short stacking energy: -80.751 Base-Backbone interact. energy: 1.073 local terms energy: -95.013511 where: bonds (distance) C4'-P energy: -20.730 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -24.023 flat angles P-C4'-P energy: -13.139 tors. eta vs tors. theta energy: -14.468 Dist. restrs. and SS energy: 6.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 822 Temperature: 0.900000 Total energy: -414.802302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.802302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.804061 (E_RNA) where: Base-Base interactions energy: -285.784 where: short stacking energy: -116.032 Base-Backbone interact. energy: -1.635 local terms energy: -127.384718 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -26.888 flat angles P-C4'-P energy: -16.516 tors. eta vs tors. theta energy: -30.466 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 822 Temperature: 0.950000 Total energy: -403.229077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.229077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.336647 (E_RNA) where: Base-Base interactions energy: -284.735 where: short stacking energy: -119.948 Base-Backbone interact. energy: 1.704 local terms energy: -120.305800 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -24.940 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 822 Temperature: 1.000000 Total energy: -402.167497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.167497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.310925 (E_RNA) where: Base-Base interactions energy: -274.805 where: short stacking energy: -119.272 Base-Backbone interact. energy: -0.928 local terms energy: -127.779300 where: bonds (distance) C4'-P energy: -20.154 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -18.063 tors. eta vs tors. theta energy: -34.257 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.201 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 822 Temperature: 1.050000 Total energy: -337.471649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.471649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.534546 (E_RNA) where: Base-Base interactions energy: -231.851 where: short stacking energy: -86.432 Base-Backbone interact. energy: -0.872 local terms energy: -104.811062 where: bonds (distance) C4'-P energy: -19.148 bonds (distance) P-C4' energy: -28.826 flat angles C4'-P-C4' energy: -21.974 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -12.573 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 822 Temperature: 1.100000 Total energy: -333.355089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.355089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.430190 (E_RNA) where: Base-Base interactions energy: -227.229 where: short stacking energy: -89.075 Base-Backbone interact. energy: -0.897 local terms energy: -105.304009 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -17.855 flat angles C4'-P-C4' energy: -26.181 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -17.326 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 822 Temperature: 1.150000 Total energy: -330.298128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.298128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.427702 (E_RNA) where: Base-Base interactions energy: -233.686 where: short stacking energy: -107.191 Base-Backbone interact. energy: 2.313 local terms energy: -99.055207 where: bonds (distance) C4'-P energy: -12.552 bonds (distance) P-C4' energy: -21.893 flat angles C4'-P-C4' energy: -21.376 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -22.445 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 822 Temperature: 1.200000 Total energy: -344.800394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.800394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.825435 (E_RNA) where: Base-Base interactions energy: -231.064 where: short stacking energy: -94.274 Base-Backbone interact. energy: -2.354 local terms energy: -112.635724 where: bonds (distance) C4'-P energy: -25.532 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -21.807 flat angles P-C4'-P energy: -13.945 tors. eta vs tors. theta energy: -25.745 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.228 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 822 Temperature: 1.250000 Total energy: -298.453070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.453070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.673986 (E_RNA) where: Base-Base interactions energy: -214.145 where: short stacking energy: -76.685 Base-Backbone interact. energy: 2.826 local terms energy: -87.354816 where: bonds (distance) C4'-P energy: -17.695 bonds (distance) P-C4' energy: -17.363 flat angles C4'-P-C4' energy: -21.555 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -11.404 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 822 Temperature: 1.300000 Total energy: -278.119518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.119518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.817647 (E_RNA) where: Base-Base interactions energy: -197.810 where: short stacking energy: -76.983 Base-Backbone interact. energy: -0.837 local terms energy: -87.170534 where: bonds (distance) C4'-P energy: -14.938 bonds (distance) P-C4' energy: -18.620 flat angles C4'-P-C4' energy: -18.551 flat angles P-C4'-P energy: -19.868 tors. eta vs tors. theta energy: -15.195 Dist. restrs. and SS energy: 7.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 822 Temperature: 1.350000 Total energy: -291.089173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.089173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.331075 (E_RNA) where: Base-Base interactions energy: -193.559 where: short stacking energy: -84.355 Base-Backbone interact. energy: 0.160 local terms energy: -98.931675 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -19.629 flat angles P-C4'-P energy: -15.359 tors. eta vs tors. theta energy: -12.747 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 823 Temperature: 0.900000 Total energy: -415.728502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.728502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.756159 (E_RNA) where: Base-Base interactions energy: -283.666 where: short stacking energy: -117.040 Base-Backbone interact. energy: -1.641 local terms energy: -130.448622 where: bonds (distance) C4'-P energy: -26.224 bonds (distance) P-C4' energy: -29.017 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -28.382 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 823 Temperature: 0.950000 Total energy: -406.153771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.153771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.332283 (E_RNA) where: Base-Base interactions energy: -282.780 where: short stacking energy: -117.537 Base-Backbone interact. energy: -1.324 local terms energy: -122.228408 where: bonds (distance) C4'-P energy: -21.708 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -27.202 flat angles P-C4'-P energy: -14.526 tors. eta vs tors. theta energy: -30.763 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 823 Temperature: 1.000000 Total energy: -377.912726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.912726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.982909 (E_RNA) where: Base-Base interactions energy: -258.139 where: short stacking energy: -116.826 Base-Backbone interact. energy: -1.179 local terms energy: -118.785593 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -20.810 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -17.945 tors. eta vs tors. theta energy: -30.262 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 823 Temperature: 1.050000 Total energy: -345.658845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.658845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.892484 (E_RNA) where: Base-Base interactions energy: -240.987 where: short stacking energy: -95.566 Base-Backbone interact. energy: -0.518 local terms energy: -104.387504 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -21.167 flat angles C4'-P-C4' energy: -26.516 flat angles P-C4'-P energy: -12.473 tors. eta vs tors. theta energy: -20.330 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 823 Temperature: 1.100000 Total energy: -351.027739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.027739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.457490 (E_RNA) where: Base-Base interactions energy: -243.042 where: short stacking energy: -97.094 Base-Backbone interact. energy: 0.692 local terms energy: -110.982169 where: bonds (distance) C4'-P energy: -24.320 bonds (distance) P-C4' energy: -24.577 flat angles C4'-P-C4' energy: -24.192 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -18.043 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.874 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 823 Temperature: 1.150000 Total energy: -342.343007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.343007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.382122 (E_RNA) where: Base-Base interactions energy: -232.260 where: short stacking energy: -95.954 Base-Backbone interact. energy: 2.167 local terms energy: -112.526795 where: bonds (distance) C4'-P energy: -21.463 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -25.254 flat angles P-C4'-P energy: -12.081 tors. eta vs tors. theta energy: -24.061 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 823 Temperature: 1.200000 Total energy: -321.542469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.542469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.029294 (E_RNA) where: Base-Base interactions energy: -224.397 where: short stacking energy: -91.062 Base-Backbone interact. energy: -1.327 local terms energy: -96.305091 where: bonds (distance) C4'-P energy: -15.253 bonds (distance) P-C4' energy: -20.562 flat angles C4'-P-C4' energy: -24.571 flat angles P-C4'-P energy: -16.786 tors. eta vs tors. theta energy: -19.133 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 823 Temperature: 1.250000 Total energy: -312.706331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.706331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.346652 (E_RNA) where: Base-Base interactions energy: -207.746 where: short stacking energy: -87.451 Base-Backbone interact. energy: -1.235 local terms energy: -110.365903 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -19.227 flat angles C4'-P-C4' energy: -24.635 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -18.603 Dist. restrs. and SS energy: 6.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 823 Temperature: 1.300000 Total energy: -299.608496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.608496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.718578 (E_RNA) where: Base-Base interactions energy: -208.248 where: short stacking energy: -75.888 Base-Backbone interact. energy: 4.746 local terms energy: -96.216313 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -23.022 flat angles P-C4'-P energy: -13.782 tors. eta vs tors. theta energy: -11.397 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 823 Temperature: 1.350000 Total energy: -271.414126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.414126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.350354 (E_RNA) where: Base-Base interactions energy: -182.891 where: short stacking energy: -66.978 Base-Backbone interact. energy: 0.042 local terms energy: -89.501589 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -17.068 flat angles C4'-P-C4' energy: -23.421 flat angles P-C4'-P energy: -9.387 tors. eta vs tors. theta energy: -14.140 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 824 Temperature: 0.900000 Total energy: -421.379885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.379885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.532903 (E_RNA) where: Base-Base interactions energy: -293.621 where: short stacking energy: -118.851 Base-Backbone interact. energy: -0.365 local terms energy: -127.547336 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -27.262 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -30.068 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 824 Temperature: 0.950000 Total energy: -402.088519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.088519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.220974 (E_RNA) where: Base-Base interactions energy: -284.882 where: short stacking energy: -124.148 Base-Backbone interact. energy: 2.122 local terms energy: -119.460912 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -24.642 flat angles P-C4'-P energy: -14.100 tors. eta vs tors. theta energy: -32.519 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 824 Temperature: 1.000000 Total energy: -383.453551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.453551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.664332 (E_RNA) where: Base-Base interactions energy: -256.605 where: short stacking energy: -111.255 Base-Backbone interact. energy: -1.066 local terms energy: -125.993665 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -21.644 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -29.784 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 824 Temperature: 1.050000 Total energy: -335.947006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.947006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.776021 (E_RNA) where: Base-Base interactions energy: -222.318 where: short stacking energy: -94.893 Base-Backbone interact. energy: -0.042 local terms energy: -114.416167 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -25.496 flat angles P-C4'-P energy: -17.873 tors. eta vs tors. theta energy: -23.417 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 824 Temperature: 1.100000 Total energy: -356.293499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.293499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.623942 (E_RNA) where: Base-Base interactions energy: -242.434 where: short stacking energy: -94.859 Base-Backbone interact. energy: 0.543 local terms energy: -116.606789 where: bonds (distance) C4'-P energy: -25.388 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -26.550 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -18.665 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.874 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 824 Temperature: 1.150000 Total energy: -346.975339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.975339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.064080 (E_RNA) where: Base-Base interactions energy: -244.807 where: short stacking energy: -97.731 Base-Backbone interact. energy: -0.926 local terms energy: -101.331333 where: bonds (distance) C4'-P energy: -14.072 bonds (distance) P-C4' energy: -21.109 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -11.818 tors. eta vs tors. theta energy: -25.751 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 824 Temperature: 1.200000 Total energy: -315.034184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.034184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.158904 (E_RNA) where: Base-Base interactions energy: -212.891 where: short stacking energy: -88.097 Base-Backbone interact. energy: -0.979 local terms energy: -108.288626 where: bonds (distance) C4'-P energy: -21.737 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -25.488 flat angles P-C4'-P energy: -17.977 tors. eta vs tors. theta energy: -16.414 Dist. restrs. and SS energy: 7.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 824 Temperature: 1.250000 Total energy: -339.186296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.186296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.458256 (E_RNA) where: Base-Base interactions energy: -238.850 where: short stacking energy: -95.219 Base-Backbone interact. energy: -1.378 local terms energy: -99.230182 where: bonds (distance) C4'-P energy: -17.091 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -22.064 flat angles P-C4'-P energy: -13.758 tors. eta vs tors. theta energy: -22.353 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 824 Temperature: 1.300000 Total energy: -286.887084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.887084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.227263 (E_RNA) where: Base-Base interactions energy: -193.984 where: short stacking energy: -69.876 Base-Backbone interact. energy: -0.512 local terms energy: -92.730922 where: bonds (distance) C4'-P energy: -22.328 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -20.576 flat angles P-C4'-P energy: -10.599 tors. eta vs tors. theta energy: -14.122 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 824 Temperature: 1.350000 Total energy: -291.517962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.517962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.745254 (E_RNA) where: Base-Base interactions energy: -211.962 where: short stacking energy: -88.674 Base-Backbone interact. energy: 1.883 local terms energy: -85.666092 where: bonds (distance) C4'-P energy: -15.799 bonds (distance) P-C4' energy: -18.026 flat angles C4'-P-C4' energy: -24.398 flat angles P-C4'-P energy: -13.226 tors. eta vs tors. theta energy: -14.217 Dist. restrs. and SS energy: 4.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 825 Temperature: 0.900000 Total energy: -417.861778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.861778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.960511 (E_RNA) where: Base-Base interactions energy: -290.566 where: short stacking energy: -119.448 Base-Backbone interact. energy: -1.370 local terms energy: -126.024418 where: bonds (distance) C4'-P energy: -25.728 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -28.689 flat angles P-C4'-P energy: -14.412 tors. eta vs tors. theta energy: -30.290 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 825 Temperature: 0.950000 Total energy: -399.657425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.657425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.019502 (E_RNA) where: Base-Base interactions energy: -273.559 where: short stacking energy: -109.102 Base-Backbone interact. energy: 1.105 local terms energy: -127.566181 where: bonds (distance) C4'-P energy: -23.011 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -27.450 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 825 Temperature: 1.000000 Total energy: -381.828550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.828550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.862609 (E_RNA) where: Base-Base interactions energy: -261.401 where: short stacking energy: -108.148 Base-Backbone interact. energy: -1.319 local terms energy: -119.143315 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -29.062 flat angles C4'-P-C4' energy: -25.478 flat angles P-C4'-P energy: -15.079 tors. eta vs tors. theta energy: -25.637 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 825 Temperature: 1.050000 Total energy: -351.576243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.576243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.885027 (E_RNA) where: Base-Base interactions energy: -243.240 where: short stacking energy: -106.814 Base-Backbone interact. energy: -1.009 local terms energy: -107.723532 where: bonds (distance) C4'-P energy: -20.299 bonds (distance) P-C4' energy: -29.039 flat angles C4'-P-C4' energy: -22.421 flat angles P-C4'-P energy: -14.725 tors. eta vs tors. theta energy: -21.239 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 825 Temperature: 1.100000 Total energy: -331.073070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.073070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.239680 (E_RNA) where: Base-Base interactions energy: -223.791 where: short stacking energy: -89.696 Base-Backbone interact. energy: -0.028 local terms energy: -107.420276 where: bonds (distance) C4'-P energy: -18.616 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -26.540 flat angles P-C4'-P energy: -16.323 tors. eta vs tors. theta energy: -22.089 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 825 Temperature: 1.150000 Total energy: -356.868219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.868219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.914621 (E_RNA) where: Base-Base interactions energy: -248.247 where: short stacking energy: -94.771 Base-Backbone interact. energy: -1.177 local terms energy: -107.491160 where: bonds (distance) C4'-P energy: -23.342 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -22.093 flat angles P-C4'-P energy: -10.516 tors. eta vs tors. theta energy: -27.136 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 825 Temperature: 1.200000 Total energy: -323.703234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.703234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.430752 (E_RNA) where: Base-Base interactions energy: -213.998 where: short stacking energy: -97.074 Base-Backbone interact. energy: -0.862 local terms energy: -115.570494 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -21.915 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: -24.498 Dist. restrs. and SS energy: 6.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 825 Temperature: 1.250000 Total energy: -323.468659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.468659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.604467 (E_RNA) where: Base-Base interactions energy: -224.955 where: short stacking energy: -94.060 Base-Backbone interact. energy: -0.460 local terms energy: -98.189298 where: bonds (distance) C4'-P energy: -19.857 bonds (distance) P-C4' energy: -23.475 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -12.749 tors. eta vs tors. theta energy: -21.551 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 825 Temperature: 1.300000 Total energy: -293.996891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.996891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.204143 (E_RNA) where: Base-Base interactions energy: -207.075 where: short stacking energy: -71.277 Base-Backbone interact. energy: 3.334 local terms energy: -90.463404 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -18.627 flat angles P-C4'-P energy: -8.900 tors. eta vs tors. theta energy: -15.797 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 825 Temperature: 1.350000 Total energy: -295.944002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.944002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.264965 (E_RNA) where: Base-Base interactions energy: -199.753 where: short stacking energy: -80.800 Base-Backbone interact. energy: 1.987 local terms energy: -102.499419 where: bonds (distance) C4'-P energy: -17.866 bonds (distance) P-C4' energy: -30.250 flat angles C4'-P-C4' energy: -22.649 flat angles P-C4'-P energy: -14.968 tors. eta vs tors. theta energy: -16.767 Dist. restrs. and SS energy: 4.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 826 Temperature: 0.900000 Total energy: -423.718991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.718991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.782672 (E_RNA) where: Base-Base interactions energy: -296.144 where: short stacking energy: -122.761 Base-Backbone interact. energy: -2.021 local terms energy: -125.617933 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -23.893 flat angles P-C4'-P energy: -16.956 tors. eta vs tors. theta energy: -30.914 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 826 Temperature: 0.950000 Total energy: -406.019943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.019943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.156203 (E_RNA) where: Base-Base interactions energy: -285.080 where: short stacking energy: -112.867 Base-Backbone interact. energy: 0.800 local terms energy: -121.876494 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -16.421 tors. eta vs tors. theta energy: -27.370 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 826 Temperature: 1.000000 Total energy: -391.060325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.060325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.283255 (E_RNA) where: Base-Base interactions energy: -270.611 where: short stacking energy: -115.018 Base-Backbone interact. energy: -1.150 local terms energy: -119.522272 where: bonds (distance) C4'-P energy: -21.694 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -23.636 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: -30.677 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 826 Temperature: 1.050000 Total energy: -373.408429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.408429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.711952 (E_RNA) where: Base-Base interactions energy: -260.045 where: short stacking energy: -107.802 Base-Backbone interact. energy: -1.080 local terms energy: -113.542372 where: bonds (distance) C4'-P energy: -18.627 bonds (distance) P-C4' energy: -27.344 flat angles C4'-P-C4' energy: -26.116 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: -22.194 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.956 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 826 Temperature: 1.100000 Total energy: -367.642900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.642900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.909991 (E_RNA) where: Base-Base interactions energy: -257.527 where: short stacking energy: -100.204 Base-Backbone interact. energy: 1.911 local terms energy: -112.294489 where: bonds (distance) C4'-P energy: -21.704 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -25.972 flat angles P-C4'-P energy: -14.973 tors. eta vs tors. theta energy: -22.672 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 826 Temperature: 1.150000 Total energy: -334.974905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.974905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.974905 (E_RNA) where: Base-Base interactions energy: -224.929 where: short stacking energy: -82.626 Base-Backbone interact. energy: -0.170 local terms energy: -110.470981 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -19.471 flat angles C4'-P-C4' energy: -27.539 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -18.361 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.595 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 826 Temperature: 1.200000 Total energy: -312.736343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.736343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.114940 (E_RNA) where: Base-Base interactions energy: -209.685 where: short stacking energy: -98.285 Base-Backbone interact. energy: 0.203 local terms energy: -108.632982 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -29.887 flat angles C4'-P-C4' energy: -21.327 flat angles P-C4'-P energy: -14.911 tors. eta vs tors. theta energy: -19.270 Dist. restrs. and SS energy: 5.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 826 Temperature: 1.250000 Total energy: -335.287015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.287015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.425179 (E_RNA) where: Base-Base interactions energy: -234.840 where: short stacking energy: -95.904 Base-Backbone interact. energy: 1.074 local terms energy: -101.659637 where: bonds (distance) C4'-P energy: -21.037 bonds (distance) P-C4' energy: -21.752 flat angles C4'-P-C4' energy: -19.194 flat angles P-C4'-P energy: -14.505 tors. eta vs tors. theta energy: -25.171 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 826 Temperature: 1.300000 Total energy: -317.504828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.504828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.543107 (E_RNA) where: Base-Base interactions energy: -217.564 where: short stacking energy: -90.618 Base-Backbone interact. energy: 3.604 local terms energy: -103.582750 where: bonds (distance) C4'-P energy: -19.152 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -23.467 flat angles P-C4'-P energy: -15.731 tors. eta vs tors. theta energy: -19.126 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 826 Temperature: 1.350000 Total energy: -290.311496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.311496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.603482 (E_RNA) where: Base-Base interactions energy: -199.839 where: short stacking energy: -73.749 Base-Backbone interact. energy: -0.452 local terms energy: -90.552216 where: bonds (distance) C4'-P energy: -20.895 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -21.452 flat angles P-C4'-P energy: -10.715 tors. eta vs tors. theta energy: -14.711 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 827 Temperature: 0.900000 Total energy: -417.379367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.379367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.379367 (E_RNA) where: Base-Base interactions energy: -289.574 where: short stacking energy: -117.872 Base-Backbone interact. energy: -2.525 local terms energy: -125.280574 where: bonds (distance) C4'-P energy: -24.112 bonds (distance) P-C4' energy: -24.155 flat angles C4'-P-C4' energy: -28.358 flat angles P-C4'-P energy: -18.019 tors. eta vs tors. theta energy: -30.636 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 827 Temperature: 0.950000 Total energy: -416.726252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.726252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.790614 (E_RNA) where: Base-Base interactions energy: -289.054 where: short stacking energy: -118.351 Base-Backbone interact. energy: -0.721 local terms energy: -127.015642 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -28.127 flat angles C4'-P-C4' energy: -25.503 flat angles P-C4'-P energy: -17.543 tors. eta vs tors. theta energy: -29.414 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 827 Temperature: 1.000000 Total energy: -400.731766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.731766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.806733 (E_RNA) where: Base-Base interactions energy: -269.336 where: short stacking energy: -116.441 Base-Backbone interact. energy: -0.368 local terms energy: -131.537351 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -26.647 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -31.749 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 827 Temperature: 1.050000 Total energy: -369.771863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.771863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.780611 (E_RNA) where: Base-Base interactions energy: -264.077 where: short stacking energy: -106.605 Base-Backbone interact. energy: -1.499 local terms energy: -106.092365 where: bonds (distance) C4'-P energy: -20.800 bonds (distance) P-C4' energy: -20.692 flat angles C4'-P-C4' energy: -18.524 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -24.341 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.889 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 827 Temperature: 1.100000 Total energy: -342.078024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.078024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.317331 (E_RNA) where: Base-Base interactions energy: -243.363 where: short stacking energy: -88.789 Base-Backbone interact. energy: -0.043 local terms energy: -98.910518 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -23.258 flat angles C4'-P-C4' energy: -23.894 flat angles P-C4'-P energy: -16.399 tors. eta vs tors. theta energy: -13.281 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 827 Temperature: 1.150000 Total energy: -330.379731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.379731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.483734 (E_RNA) where: Base-Base interactions energy: -232.143 where: short stacking energy: -98.263 Base-Backbone interact. energy: -0.170 local terms energy: -99.620152 where: bonds (distance) C4'-P energy: -14.826 bonds (distance) P-C4' energy: -17.494 flat angles C4'-P-C4' energy: -27.668 flat angles P-C4'-P energy: -14.553 tors. eta vs tors. theta energy: -25.078 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.450 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 827 Temperature: 1.200000 Total energy: -320.671236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.671236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.458658 (E_RNA) where: Base-Base interactions energy: -211.662 where: short stacking energy: -88.909 Base-Backbone interact. energy: -1.252 local terms energy: -114.544350 where: bonds (distance) C4'-P energy: -22.879 bonds (distance) P-C4' energy: -27.700 flat angles C4'-P-C4' energy: -24.358 flat angles P-C4'-P energy: -16.950 tors. eta vs tors. theta energy: -22.657 Dist. restrs. and SS energy: 6.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 827 Temperature: 1.250000 Total energy: -333.981409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.981409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.018061 (E_RNA) where: Base-Base interactions energy: -235.804 where: short stacking energy: -94.038 Base-Backbone interact. energy: -0.562 local terms energy: -97.651738 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -16.234 flat angles C4'-P-C4' energy: -23.976 flat angles P-C4'-P energy: -7.469 tors. eta vs tors. theta energy: -26.433 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 827 Temperature: 1.300000 Total energy: -331.082370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.082370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.240546 (E_RNA) where: Base-Base interactions energy: -220.123 where: short stacking energy: -89.299 Base-Backbone interact. energy: 0.621 local terms energy: -111.738937 where: bonds (distance) C4'-P energy: -28.170 bonds (distance) P-C4' energy: -28.034 flat angles C4'-P-C4' energy: -26.006 flat angles P-C4'-P energy: -12.260 tors. eta vs tors. theta energy: -17.269 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 827 Temperature: 1.350000 Total energy: -277.335327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.335327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.135492 (E_RNA) where: Base-Base interactions energy: -184.453 where: short stacking energy: -71.006 Base-Backbone interact. energy: 0.308 local terms energy: -93.989584 where: bonds (distance) C4'-P energy: -15.879 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -20.730 flat angles P-C4'-P energy: -16.063 tors. eta vs tors. theta energy: -16.608 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 828 Temperature: 0.900000 Total energy: -415.031862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.031862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.175533 (E_RNA) where: Base-Base interactions energy: -282.581 where: short stacking energy: -113.828 Base-Backbone interact. energy: -1.742 local terms energy: -130.852499 where: bonds (distance) C4'-P energy: -28.764 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -25.989 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -25.667 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 828 Temperature: 0.950000 Total energy: -395.583452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.583452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.647464 (E_RNA) where: Base-Base interactions energy: -273.963 where: short stacking energy: -108.610 Base-Backbone interact. energy: -1.387 local terms energy: -120.297525 where: bonds (distance) C4'-P energy: -23.818 bonds (distance) P-C4' energy: -23.312 flat angles C4'-P-C4' energy: -26.779 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -24.532 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 828 Temperature: 1.000000 Total energy: -397.377659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.377659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.377659 (E_RNA) where: Base-Base interactions energy: -272.204 where: short stacking energy: -118.722 Base-Backbone interact. energy: -0.278 local terms energy: -125.110267 where: bonds (distance) C4'-P energy: -23.267 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -26.056 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -30.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 828 Temperature: 1.050000 Total energy: -369.524770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.524770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.946464 (E_RNA) where: Base-Base interactions energy: -257.942 where: short stacking energy: -113.977 Base-Backbone interact. energy: 0.413 local terms energy: -112.879784 where: bonds (distance) C4'-P energy: -22.866 bonds (distance) P-C4' energy: -18.254 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -14.274 tors. eta vs tors. theta energy: -28.901 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 828 Temperature: 1.100000 Total energy: -343.518512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.518512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.617180 (E_RNA) where: Base-Base interactions energy: -245.382 where: short stacking energy: -87.867 Base-Backbone interact. energy: -0.429 local terms energy: -97.806714 where: bonds (distance) C4'-P energy: -21.178 bonds (distance) P-C4' energy: -20.382 flat angles C4'-P-C4' energy: -28.126 flat angles P-C4'-P energy: -15.471 tors. eta vs tors. theta energy: -12.650 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 828 Temperature: 1.150000 Total energy: -333.779680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.779680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.078422 (E_RNA) where: Base-Base interactions energy: -223.280 where: short stacking energy: -90.332 Base-Backbone interact. energy: -0.057 local terms energy: -110.778813 where: bonds (distance) C4'-P energy: -21.860 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -11.885 tors. eta vs tors. theta energy: -19.828 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 828 Temperature: 1.200000 Total energy: -343.835938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.835938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.877494 (E_RNA) where: Base-Base interactions energy: -244.131 where: short stacking energy: -104.362 Base-Backbone interact. energy: -0.561 local terms energy: -99.185811 where: bonds (distance) C4'-P energy: -16.854 bonds (distance) P-C4' energy: -22.599 flat angles C4'-P-C4' energy: -22.239 flat angles P-C4'-P energy: -13.048 tors. eta vs tors. theta energy: -24.446 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 828 Temperature: 1.250000 Total energy: -283.040701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.040701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.769322 (E_RNA) where: Base-Base interactions energy: -188.651 where: short stacking energy: -75.483 Base-Backbone interact. energy: -0.380 local terms energy: -101.832426 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -25.005 flat angles P-C4'-P energy: -12.161 tors. eta vs tors. theta energy: -17.474 Dist. restrs. and SS energy: 7.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 828 Temperature: 1.300000 Total energy: -296.546594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.546594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.887614 (E_RNA) where: Base-Base interactions energy: -197.397 where: short stacking energy: -79.512 Base-Backbone interact. energy: -0.853 local terms energy: -98.638474 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -21.248 flat angles C4'-P-C4' energy: -21.093 flat angles P-C4'-P energy: -14.532 tors. eta vs tors. theta energy: -18.296 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 828 Temperature: 1.350000 Total energy: -313.559075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.559075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.575259 (E_RNA) where: Base-Base interactions energy: -215.792 where: short stacking energy: -86.273 Base-Backbone interact. energy: -0.771 local terms energy: -97.011997 where: bonds (distance) C4'-P energy: -20.316 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -24.468 flat angles P-C4'-P energy: -12.355 tors. eta vs tors. theta energy: -17.003 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 829 Temperature: 0.900000 Total energy: -410.519384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.519384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.955276 (E_RNA) where: Base-Base interactions energy: -277.825 where: short stacking energy: -117.450 Base-Backbone interact. energy: -1.492 local terms energy: -131.638050 where: bonds (distance) C4'-P energy: -29.060 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -26.854 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -27.251 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 829 Temperature: 0.950000 Total energy: -385.259184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.259184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.577739 (E_RNA) where: Base-Base interactions energy: -262.150 where: short stacking energy: -102.182 Base-Backbone interact. energy: -0.347 local terms energy: -123.080290 where: bonds (distance) C4'-P energy: -27.790 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -23.871 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -24.794 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 829 Temperature: 1.000000 Total energy: -388.165160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.165160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.208808 (E_RNA) where: Base-Base interactions energy: -267.360 where: short stacking energy: -113.579 Base-Backbone interact. energy: -1.365 local terms energy: -119.484452 where: bonds (distance) C4'-P energy: -19.576 bonds (distance) P-C4' energy: -23.867 flat angles C4'-P-C4' energy: -27.789 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -28.109 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 829 Temperature: 1.050000 Total energy: -371.494032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.494032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.499595 (E_RNA) where: Base-Base interactions energy: -260.184 where: short stacking energy: -106.406 Base-Backbone interact. energy: -1.607 local terms energy: -109.708692 where: bonds (distance) C4'-P energy: -17.856 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -17.326 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -27.794 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 829 Temperature: 1.100000 Total energy: -358.759449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.759449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.329199 (E_RNA) where: Base-Base interactions energy: -247.572 where: short stacking energy: -101.833 Base-Backbone interact. energy: -0.809 local terms energy: -110.977832 where: bonds (distance) C4'-P energy: -20.076 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -22.943 flat angles P-C4'-P energy: -20.579 tors. eta vs tors. theta energy: -19.249 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 829 Temperature: 1.150000 Total energy: -340.244103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.244103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.307969 (E_RNA) where: Base-Base interactions energy: -231.855 where: short stacking energy: -94.427 Base-Backbone interact. energy: -0.647 local terms energy: -107.806218 where: bonds (distance) C4'-P energy: -18.043 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -20.233 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -22.898 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 829 Temperature: 1.200000 Total energy: -336.597151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.597151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.784923 (E_RNA) where: Base-Base interactions energy: -226.372 where: short stacking energy: -90.695 Base-Backbone interact. energy: -0.503 local terms energy: -109.939827 where: bonds (distance) C4'-P energy: -25.963 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -17.652 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -22.707 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 829 Temperature: 1.250000 Total energy: -296.333107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.333107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.341677 (E_RNA) where: Base-Base interactions energy: -208.378 where: short stacking energy: -67.617 Base-Backbone interact. energy: 0.750 local terms energy: -88.713218 where: bonds (distance) C4'-P energy: -24.200 bonds (distance) P-C4' energy: -15.908 flat angles C4'-P-C4' energy: -24.971 flat angles P-C4'-P energy: -14.544 tors. eta vs tors. theta energy: -9.090 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 829 Temperature: 1.300000 Total energy: -281.002306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.002306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.898815 (E_RNA) where: Base-Base interactions energy: -180.857 where: short stacking energy: -77.399 Base-Backbone interact. energy: 1.015 local terms energy: -107.056727 where: bonds (distance) C4'-P energy: -23.653 bonds (distance) P-C4' energy: -24.859 flat angles C4'-P-C4' energy: -26.414 flat angles P-C4'-P energy: -9.842 tors. eta vs tors. theta energy: -22.288 Dist. restrs. and SS energy: 5.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 829 Temperature: 1.350000 Total energy: -305.730823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.730823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.925219 (E_RNA) where: Base-Base interactions energy: -218.279 where: short stacking energy: -84.133 Base-Backbone interact. energy: -0.397 local terms energy: -87.249163 where: bonds (distance) C4'-P energy: -15.816 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -18.198 flat angles P-C4'-P energy: -12.808 tors. eta vs tors. theta energy: -15.128 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 830 Temperature: 0.900000 Total energy: -415.652382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.652382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.762883 (E_RNA) where: Base-Base interactions energy: -291.453 where: short stacking energy: -124.350 Base-Backbone interact. energy: -2.502 local terms energy: -121.807602 where: bonds (distance) C4'-P energy: -23.677 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -17.199 tors. eta vs tors. theta energy: -23.965 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 830 Temperature: 0.950000 Total energy: -387.372958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.372958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.429945 (E_RNA) where: Base-Base interactions energy: -275.461 where: short stacking energy: -107.557 Base-Backbone interact. energy: -1.529 local terms energy: -110.440478 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -21.374 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -23.454 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 830 Temperature: 1.000000 Total energy: -374.797575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.797575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.973354 (E_RNA) where: Base-Base interactions energy: -257.779 where: short stacking energy: -111.851 Base-Backbone interact. energy: -1.750 local terms energy: -115.840741 where: bonds (distance) C4'-P energy: -25.789 bonds (distance) P-C4' energy: -28.653 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -8.390 tors. eta vs tors. theta energy: -24.323 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 830 Temperature: 1.050000 Total energy: -375.336849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.336849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.605509 (E_RNA) where: Base-Base interactions energy: -264.025 where: short stacking energy: -111.924 Base-Backbone interact. energy: -2.740 local terms energy: -108.841237 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -26.195 flat angles C4'-P-C4' energy: -24.830 flat angles P-C4'-P energy: -13.622 tors. eta vs tors. theta energy: -25.127 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 830 Temperature: 1.100000 Total energy: -348.912330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.912330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.950874 (E_RNA) where: Base-Base interactions energy: -243.694 where: short stacking energy: -89.656 Base-Backbone interact. energy: -1.216 local terms energy: -104.040423 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -20.560 flat angles P-C4'-P energy: -15.684 tors. eta vs tors. theta energy: -19.450 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 830 Temperature: 1.150000 Total energy: -343.604843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.604843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.885329 (E_RNA) where: Base-Base interactions energy: -234.261 where: short stacking energy: -101.253 Base-Backbone interact. energy: -0.552 local terms energy: -109.072525 where: bonds (distance) C4'-P energy: -19.023 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: -22.608 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 830 Temperature: 1.200000 Total energy: -316.807501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.807501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.005796 (E_RNA) where: Base-Base interactions energy: -230.546 where: short stacking energy: -82.868 Base-Backbone interact. energy: -0.418 local terms energy: -86.042078 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -15.945 flat angles C4'-P-C4' energy: -21.359 flat angles P-C4'-P energy: -7.700 tors. eta vs tors. theta energy: -16.722 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 830 Temperature: 1.250000 Total energy: -296.906951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.906951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.908120 (E_RNA) where: Base-Base interactions energy: -201.631 where: short stacking energy: -73.547 Base-Backbone interact. energy: 5.790 local terms energy: -101.066798 where: bonds (distance) C4'-P energy: -21.573 bonds (distance) P-C4' energy: -26.734 flat angles C4'-P-C4' energy: -25.862 flat angles P-C4'-P energy: -11.768 tors. eta vs tors. theta energy: -15.130 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 830 Temperature: 1.300000 Total energy: -275.965770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.965770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.327876 (E_RNA) where: Base-Base interactions energy: -202.771 where: short stacking energy: -76.842 Base-Backbone interact. energy: -1.103 local terms energy: -78.485664 where: bonds (distance) C4'-P energy: -16.972 bonds (distance) P-C4' energy: -20.612 flat angles C4'-P-C4' energy: -11.849 flat angles P-C4'-P energy: -11.762 tors. eta vs tors. theta energy: -17.291 Dist. restrs. and SS energy: 6.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 830 Temperature: 1.350000 Total energy: -287.901579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.901579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.221240 (E_RNA) where: Base-Base interactions energy: -205.130 where: short stacking energy: -77.862 Base-Backbone interact. energy: 1.450 local terms energy: -84.541492 where: bonds (distance) C4'-P energy: -14.553 bonds (distance) P-C4' energy: -27.392 flat angles C4'-P-C4' energy: -11.247 flat angles P-C4'-P energy: -15.099 tors. eta vs tors. theta energy: -16.251 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 831 Temperature: 0.900000 Total energy: -406.683316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.683316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.825869 (E_RNA) where: Base-Base interactions energy: -279.740 where: short stacking energy: -117.021 Base-Backbone interact. energy: -3.384 local terms energy: -123.702115 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -22.271 flat angles C4'-P-C4' energy: -23.196 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -27.716 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 831 Temperature: 0.950000 Total energy: -389.361862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.361862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.462920 (E_RNA) where: Base-Base interactions energy: -273.019 where: short stacking energy: -107.243 Base-Backbone interact. energy: -0.013 local terms energy: -116.533478 where: bonds (distance) C4'-P energy: -27.917 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -25.896 flat angles P-C4'-P energy: -14.495 tors. eta vs tors. theta energy: -22.353 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 831 Temperature: 1.000000 Total energy: -378.456820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.456820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.510978 (E_RNA) where: Base-Base interactions energy: -260.399 where: short stacking energy: -109.009 Base-Backbone interact. energy: -1.845 local terms energy: -116.267061 where: bonds (distance) C4'-P energy: -23.889 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -24.774 flat angles P-C4'-P energy: -16.263 tors. eta vs tors. theta energy: -27.045 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 831 Temperature: 1.050000 Total energy: -367.576335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.576335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.739912 (E_RNA) where: Base-Base interactions energy: -254.467 where: short stacking energy: -110.951 Base-Backbone interact. energy: 0.213 local terms energy: -113.485649 where: bonds (distance) C4'-P energy: -22.366 bonds (distance) P-C4' energy: -22.441 flat angles C4'-P-C4' energy: -25.567 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -24.324 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 831 Temperature: 1.100000 Total energy: -374.720800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.720800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.797800 (E_RNA) where: Base-Base interactions energy: -261.541 where: short stacking energy: -103.687 Base-Backbone interact. energy: 3.274 local terms energy: -116.530745 where: bonds (distance) C4'-P energy: -24.812 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -27.069 flat angles P-C4'-P energy: -10.860 tors. eta vs tors. theta energy: -28.346 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 831 Temperature: 1.150000 Total energy: -321.889855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.889855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.000061 (E_RNA) where: Base-Base interactions energy: -223.798 where: short stacking energy: -85.979 Base-Backbone interact. energy: 0.183 local terms energy: -98.385520 where: bonds (distance) C4'-P energy: -15.645 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -20.122 flat angles P-C4'-P energy: -14.843 tors. eta vs tors. theta energy: -18.298 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 831 Temperature: 1.200000 Total energy: -318.053036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.053036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.247330 (E_RNA) where: Base-Base interactions energy: -209.684 where: short stacking energy: -80.429 Base-Backbone interact. energy: -0.529 local terms energy: -108.034379 where: bonds (distance) C4'-P energy: -19.017 bonds (distance) P-C4' energy: -25.616 flat angles C4'-P-C4' energy: -25.941 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -17.540 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 831 Temperature: 1.250000 Total energy: -312.466042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.466042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.611716 (E_RNA) where: Base-Base interactions energy: -217.743 where: short stacking energy: -80.734 Base-Backbone interact. energy: 1.182 local terms energy: -96.050344 where: bonds (distance) C4'-P energy: -21.069 bonds (distance) P-C4' energy: -26.674 flat angles C4'-P-C4' energy: -23.962 flat angles P-C4'-P energy: -10.679 tors. eta vs tors. theta energy: -13.667 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 831 Temperature: 1.300000 Total energy: -295.712731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.712731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.113443 (E_RNA) where: Base-Base interactions energy: -205.037 where: short stacking energy: -82.863 Base-Backbone interact. energy: -0.554 local terms energy: -95.523129 where: bonds (distance) C4'-P energy: -19.696 bonds (distance) P-C4' energy: -21.181 flat angles C4'-P-C4' energy: -22.301 flat angles P-C4'-P energy: -12.229 tors. eta vs tors. theta energy: -20.116 Dist. restrs. and SS energy: 5.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 831 Temperature: 1.350000 Total energy: -310.319594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.319594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.696172 (E_RNA) where: Base-Base interactions energy: -208.703 where: short stacking energy: -71.643 Base-Backbone interact. energy: -0.657 local terms energy: -101.336492 where: bonds (distance) C4'-P energy: -18.945 bonds (distance) P-C4' energy: -25.078 flat angles C4'-P-C4' energy: -24.728 flat angles P-C4'-P energy: -11.567 tors. eta vs tors. theta energy: -21.018 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 832 Temperature: 0.900000 Total energy: -407.498141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.498141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.561653 (E_RNA) where: Base-Base interactions energy: -290.572 where: short stacking energy: -124.599 Base-Backbone interact. energy: -1.914 local terms energy: -115.076266 where: bonds (distance) C4'-P energy: -27.980 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -24.096 flat angles P-C4'-P energy: -13.637 tors. eta vs tors. theta energy: -26.776 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 832 Temperature: 0.950000 Total energy: -393.831301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.831301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.998734 (E_RNA) where: Base-Base interactions energy: -273.098 where: short stacking energy: -116.244 Base-Backbone interact. energy: 1.073 local terms energy: -121.973459 where: bonds (distance) C4'-P energy: -20.829 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -29.031 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -24.481 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 832 Temperature: 1.000000 Total energy: -368.242380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.242380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.639155 (E_RNA) where: Base-Base interactions energy: -253.948 where: short stacking energy: -102.634 Base-Backbone interact. energy: 1.616 local terms energy: -116.307581 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -23.816 flat angles C4'-P-C4' energy: -26.280 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -23.467 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 832 Temperature: 1.050000 Total energy: -379.635891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.635891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.721165 (E_RNA) where: Base-Base interactions energy: -257.033 where: short stacking energy: -110.744 Base-Backbone interact. energy: -0.947 local terms energy: -121.740937 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -18.996 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -16.084 tors. eta vs tors. theta energy: -31.892 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 832 Temperature: 1.100000 Total energy: -326.754987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.754987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.830508 (E_RNA) where: Base-Base interactions energy: -230.891 where: short stacking energy: -97.251 Base-Backbone interact. energy: -0.438 local terms energy: -95.501584 where: bonds (distance) C4'-P energy: -14.272 bonds (distance) P-C4' energy: -21.916 flat angles C4'-P-C4' energy: -23.083 flat angles P-C4'-P energy: -18.815 tors. eta vs tors. theta energy: -17.415 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 832 Temperature: 1.150000 Total energy: -371.662263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.662263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.035249 (E_RNA) where: Base-Base interactions energy: -254.901 where: short stacking energy: -109.930 Base-Backbone interact. energy: -1.147 local terms energy: -115.987840 where: bonds (distance) C4'-P energy: -20.415 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -27.640 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -24.979 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 832 Temperature: 1.200000 Total energy: -335.117581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.117581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.149275 (E_RNA) where: Base-Base interactions energy: -227.185 where: short stacking energy: -92.521 Base-Backbone interact. energy: -0.103 local terms energy: -107.861535 where: bonds (distance) C4'-P energy: -18.423 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -25.026 flat angles P-C4'-P energy: -13.704 tors. eta vs tors. theta energy: -25.488 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 832 Temperature: 1.250000 Total energy: -335.845209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.845209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.984269 (E_RNA) where: Base-Base interactions energy: -229.969 where: short stacking energy: -87.870 Base-Backbone interact. energy: -0.891 local terms energy: -105.123824 where: bonds (distance) C4'-P energy: -19.438 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -26.495 flat angles P-C4'-P energy: -16.635 tors. eta vs tors. theta energy: -17.836 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 832 Temperature: 1.300000 Total energy: -314.434356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.434356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.513198 (E_RNA) where: Base-Base interactions energy: -215.875 where: short stacking energy: -85.888 Base-Backbone interact. energy: -1.395 local terms energy: -97.242641 where: bonds (distance) C4'-P energy: -10.513 bonds (distance) P-C4' energy: -23.528 flat angles C4'-P-C4' energy: -21.314 flat angles P-C4'-P energy: -18.995 tors. eta vs tors. theta energy: -22.893 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 832 Temperature: 1.350000 Total energy: -289.124453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.124453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.917096 (E_RNA) where: Base-Base interactions energy: -202.911 where: short stacking energy: -82.372 Base-Backbone interact. energy: -1.102 local terms energy: -91.903812 where: bonds (distance) C4'-P energy: -16.108 bonds (distance) P-C4' energy: -20.603 flat angles C4'-P-C4' energy: -22.702 flat angles P-C4'-P energy: -11.239 tors. eta vs tors. theta energy: -21.252 Dist. restrs. and SS energy: 6.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 833 Temperature: 0.900000 Total energy: -411.929698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.929698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.174288 (E_RNA) where: Base-Base interactions energy: -281.699 where: short stacking energy: -122.509 Base-Backbone interact. energy: -2.078 local terms energy: -128.397670 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -26.814 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -15.189 tors. eta vs tors. theta energy: -30.178 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 833 Temperature: 0.950000 Total energy: -394.026617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.026617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.157436 (E_RNA) where: Base-Base interactions energy: -267.982 where: short stacking energy: -102.341 Base-Backbone interact. energy: -1.088 local terms energy: -125.087602 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -27.290 flat angles P-C4'-P energy: -13.844 tors. eta vs tors. theta energy: -27.059 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 833 Temperature: 1.000000 Total energy: -386.457756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.457756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.622610 (E_RNA) where: Base-Base interactions energy: -270.298 where: short stacking energy: -112.436 Base-Backbone interact. energy: -0.708 local terms energy: -115.617218 where: bonds (distance) C4'-P energy: -19.090 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -22.651 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 833 Temperature: 1.050000 Total energy: -380.796822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.796822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.899438 (E_RNA) where: Base-Base interactions energy: -267.200 where: short stacking energy: -120.854 Base-Backbone interact. energy: -0.865 local terms energy: -112.833781 where: bonds (distance) C4'-P energy: -23.545 bonds (distance) P-C4' energy: -16.480 flat angles C4'-P-C4' energy: -24.389 flat angles P-C4'-P energy: -17.044 tors. eta vs tors. theta energy: -31.375 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 833 Temperature: 1.100000 Total energy: -334.600020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.600020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.728756 (E_RNA) where: Base-Base interactions energy: -226.037 where: short stacking energy: -85.797 Base-Backbone interact. energy: -1.084 local terms energy: -107.607689 where: bonds (distance) C4'-P energy: -23.988 bonds (distance) P-C4' energy: -24.961 flat angles C4'-P-C4' energy: -25.925 flat angles P-C4'-P energy: -15.474 tors. eta vs tors. theta energy: -17.260 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 833 Temperature: 1.150000 Total energy: -360.770624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.770624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.931526 (E_RNA) where: Base-Base interactions energy: -248.234 where: short stacking energy: -97.258 Base-Backbone interact. energy: 0.370 local terms energy: -113.068189 where: bonds (distance) C4'-P energy: -22.468 bonds (distance) P-C4' energy: -16.832 flat angles C4'-P-C4' energy: -25.330 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -26.595 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 833 Temperature: 1.200000 Total energy: -303.487336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.487336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.567253 (E_RNA) where: Base-Base interactions energy: -217.293 where: short stacking energy: -79.699 Base-Backbone interact. energy: -1.233 local terms energy: -85.041356 where: bonds (distance) C4'-P energy: -19.823 bonds (distance) P-C4' energy: -12.256 flat angles C4'-P-C4' energy: -21.910 flat angles P-C4'-P energy: -12.564 tors. eta vs tors. theta energy: -18.489 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 833 Temperature: 1.250000 Total energy: -331.615424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.615424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.224453 (E_RNA) where: Base-Base interactions energy: -240.651 where: short stacking energy: -101.515 Base-Backbone interact. energy: 0.843 local terms energy: -92.416329 where: bonds (distance) C4'-P energy: -21.583 bonds (distance) P-C4' energy: -16.992 flat angles C4'-P-C4' energy: -21.099 flat angles P-C4'-P energy: -10.446 tors. eta vs tors. theta energy: -22.297 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 833 Temperature: 1.300000 Total energy: -317.337189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.337189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.389355 (E_RNA) where: Base-Base interactions energy: -217.988 where: short stacking energy: -83.273 Base-Backbone interact. energy: -0.292 local terms energy: -99.109767 where: bonds (distance) C4'-P energy: -19.779 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -23.953 flat angles P-C4'-P energy: -15.205 tors. eta vs tors. theta energy: -16.341 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 833 Temperature: 1.350000 Total energy: -271.258303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.258303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.868842 (E_RNA) where: Base-Base interactions energy: -195.126 where: short stacking energy: -78.659 Base-Backbone interact. energy: -0.977 local terms energy: -79.766221 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -14.639 flat angles C4'-P-C4' energy: -22.442 flat angles P-C4'-P energy: -5.355 tors. eta vs tors. theta energy: -10.635 Dist. restrs. and SS energy: 4.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 834 Temperature: 0.900000 Total energy: -414.988728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.988728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.293898 (E_RNA) where: Base-Base interactions energy: -286.437 where: short stacking energy: -119.596 Base-Backbone interact. energy: -0.921 local terms energy: -127.935534 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -27.264 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -29.862 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 834 Temperature: 0.950000 Total energy: -385.713152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.713152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.822381 (E_RNA) where: Base-Base interactions energy: -267.778 where: short stacking energy: -103.046 Base-Backbone interact. energy: -0.813 local terms energy: -117.231134 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -23.016 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -24.451 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 834 Temperature: 1.000000 Total energy: -391.973850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.973850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.052004 (E_RNA) where: Base-Base interactions energy: -268.261 where: short stacking energy: -109.188 Base-Backbone interact. energy: -1.198 local terms energy: -122.592460 where: bonds (distance) C4'-P energy: -24.609 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -26.016 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -26.107 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 834 Temperature: 1.050000 Total energy: -377.454036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.454036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.729882 (E_RNA) where: Base-Base interactions energy: -257.408 where: short stacking energy: -107.662 Base-Backbone interact. energy: -0.528 local terms energy: -119.793787 where: bonds (distance) C4'-P energy: -27.301 bonds (distance) P-C4' energy: -20.758 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: -23.640 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 834 Temperature: 1.100000 Total energy: -382.441004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.441004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.845774 (E_RNA) where: Base-Base interactions energy: -273.214 where: short stacking energy: -108.830 Base-Backbone interact. energy: 0.345 local terms energy: -109.976482 where: bonds (distance) C4'-P energy: -19.252 bonds (distance) P-C4' energy: -18.975 flat angles C4'-P-C4' energy: -26.017 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -23.064 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 834 Temperature: 1.150000 Total energy: -358.908572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.908572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.908839 (E_RNA) where: Base-Base interactions energy: -250.316 where: short stacking energy: -97.438 Base-Backbone interact. energy: -1.268 local terms energy: -107.325399 where: bonds (distance) C4'-P energy: -29.449 bonds (distance) P-C4' energy: -19.869 flat angles C4'-P-C4' energy: -22.330 flat angles P-C4'-P energy: -14.600 tors. eta vs tors. theta energy: -21.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 834 Temperature: 1.200000 Total energy: -335.701125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.701125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.051437 (E_RNA) where: Base-Base interactions energy: -236.341 where: short stacking energy: -90.246 Base-Backbone interact. energy: -0.471 local terms energy: -99.239280 where: bonds (distance) C4'-P energy: -19.101 bonds (distance) P-C4' energy: -13.988 flat angles C4'-P-C4' energy: -26.440 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: -23.066 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 834 Temperature: 1.250000 Total energy: -304.636140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.636140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.642658 (E_RNA) where: Base-Base interactions energy: -214.057 where: short stacking energy: -73.162 Base-Backbone interact. energy: -1.553 local terms energy: -89.031815 where: bonds (distance) C4'-P energy: -19.475 bonds (distance) P-C4' energy: -18.743 flat angles C4'-P-C4' energy: -17.112 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -12.300 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 834 Temperature: 1.300000 Total energy: -275.173763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.173763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.137696 (E_RNA) where: Base-Base interactions energy: -195.740 where: short stacking energy: -78.604 Base-Backbone interact. energy: -0.650 local terms energy: -85.747418 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -22.926 flat angles P-C4'-P energy: -5.727 tors. eta vs tors. theta energy: -11.362 Dist. restrs. and SS energy: 6.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 834 Temperature: 1.350000 Total energy: -310.845231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.845231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.152314 (E_RNA) where: Base-Base interactions energy: -212.021 where: short stacking energy: -89.086 Base-Backbone interact. energy: 5.455 local terms energy: -104.586070 where: bonds (distance) C4'-P energy: -17.358 bonds (distance) P-C4' energy: -22.034 flat angles C4'-P-C4' energy: -27.636 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -19.107 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 835 Temperature: 0.900000 Total energy: -425.827839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.827839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.879964 (E_RNA) where: Base-Base interactions energy: -292.551 where: short stacking energy: -123.293 Base-Backbone interact. energy: -2.463 local terms energy: -130.865652 where: bonds (distance) C4'-P energy: -23.197 bonds (distance) P-C4' energy: -30.584 flat angles C4'-P-C4' energy: -28.412 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -29.398 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 835 Temperature: 0.950000 Total energy: -390.509280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.509280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.767574 (E_RNA) where: Base-Base interactions energy: -270.357 where: short stacking energy: -119.769 Base-Backbone interact. energy: -0.960 local terms energy: -119.450412 where: bonds (distance) C4'-P energy: -28.393 bonds (distance) P-C4' energy: -22.321 flat angles C4'-P-C4' energy: -23.887 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -26.455 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 835 Temperature: 1.000000 Total energy: -386.213787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.213787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.478111 (E_RNA) where: Base-Base interactions energy: -274.325 where: short stacking energy: -114.541 Base-Backbone interact. energy: -0.207 local terms energy: -111.946360 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -23.185 flat angles C4'-P-C4' energy: -26.464 flat angles P-C4'-P energy: -14.831 tors. eta vs tors. theta energy: -25.908 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 835 Temperature: 1.050000 Total energy: -361.168923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.168923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.207829 (E_RNA) where: Base-Base interactions energy: -250.974 where: short stacking energy: -98.510 Base-Backbone interact. energy: -1.745 local terms energy: -108.489418 where: bonds (distance) C4'-P energy: -20.491 bonds (distance) P-C4' energy: -21.455 flat angles C4'-P-C4' energy: -24.596 flat angles P-C4'-P energy: -16.864 tors. eta vs tors. theta energy: -25.084 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 835 Temperature: 1.100000 Total energy: -366.934004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.934004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.069547 (E_RNA) where: Base-Base interactions energy: -253.136 where: short stacking energy: -101.303 Base-Backbone interact. energy: -0.692 local terms energy: -113.242112 where: bonds (distance) C4'-P energy: -20.344 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -23.484 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -24.430 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 835 Temperature: 1.150000 Total energy: -340.133889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.133889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.211483 (E_RNA) where: Base-Base interactions energy: -234.717 where: short stacking energy: -91.158 Base-Backbone interact. energy: -0.242 local terms energy: -105.252360 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -16.728 flat angles C4'-P-C4' energy: -25.954 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -19.496 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 835 Temperature: 1.200000 Total energy: -309.441331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.441331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.469420 (E_RNA) where: Base-Base interactions energy: -219.170 where: short stacking energy: -90.856 Base-Backbone interact. energy: 5.546 local terms energy: -95.846136 where: bonds (distance) C4'-P energy: -26.385 bonds (distance) P-C4' energy: -24.655 flat angles C4'-P-C4' energy: -12.857 flat angles P-C4'-P energy: -9.194 tors. eta vs tors. theta energy: -22.755 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 835 Temperature: 1.250000 Total energy: -315.248416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.248416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.719296 (E_RNA) where: Base-Base interactions energy: -221.962 where: short stacking energy: -90.178 Base-Backbone interact. energy: 0.342 local terms energy: -94.099449 where: bonds (distance) C4'-P energy: -19.222 bonds (distance) P-C4' energy: -18.992 flat angles C4'-P-C4' energy: -25.417 flat angles P-C4'-P energy: -14.399 tors. eta vs tors. theta energy: -16.070 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 835 Temperature: 1.300000 Total energy: -281.728028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.728028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.266475 (E_RNA) where: Base-Base interactions energy: -201.976 where: short stacking energy: -88.265 Base-Backbone interact. energy: -0.460 local terms energy: -85.830516 where: bonds (distance) C4'-P energy: -9.472 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -21.357 flat angles P-C4'-P energy: -14.702 tors. eta vs tors. theta energy: -17.457 Dist. restrs. and SS energy: 6.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 835 Temperature: 1.350000 Total energy: -302.620603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.620603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.643597 (E_RNA) where: Base-Base interactions energy: -216.495 where: short stacking energy: -83.602 Base-Backbone interact. energy: 1.637 local terms energy: -87.785617 where: bonds (distance) C4'-P energy: -15.170 bonds (distance) P-C4' energy: -17.741 flat angles C4'-P-C4' energy: -24.216 flat angles P-C4'-P energy: -11.341 tors. eta vs tors. theta energy: -19.317 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 836 Temperature: 0.900000 Total energy: -390.953798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.953798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.135454 (E_RNA) where: Base-Base interactions energy: -269.489 where: short stacking energy: -118.394 Base-Backbone interact. energy: 1.266 local terms energy: -122.912980 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -20.447 flat angles C4'-P-C4' energy: -26.332 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -29.908 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 836 Temperature: 0.950000 Total energy: -402.913150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.913150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.005050 (E_RNA) where: Base-Base interactions energy: -279.920 where: short stacking energy: -110.896 Base-Backbone interact. energy: -1.871 local terms energy: -121.214239 where: bonds (distance) C4'-P energy: -28.938 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -25.965 flat angles P-C4'-P energy: -13.601 tors. eta vs tors. theta energy: -27.657 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 836 Temperature: 1.000000 Total energy: -370.910119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.910119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.952940 (E_RNA) where: Base-Base interactions energy: -246.624 where: short stacking energy: -101.956 Base-Backbone interact. energy: -0.766 local terms energy: -123.562368 where: bonds (distance) C4'-P energy: -27.436 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -28.839 flat angles P-C4'-P energy: -16.278 tors. eta vs tors. theta energy: -23.115 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 836 Temperature: 1.050000 Total energy: -368.391110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.391110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.533474 (E_RNA) where: Base-Base interactions energy: -248.869 where: short stacking energy: -94.509 Base-Backbone interact. energy: -1.045 local terms energy: -118.619640 where: bonds (distance) C4'-P energy: -25.032 bonds (distance) P-C4' energy: -31.320 flat angles C4'-P-C4' energy: -21.953 flat angles P-C4'-P energy: -18.779 tors. eta vs tors. theta energy: -21.536 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 836 Temperature: 1.100000 Total energy: -372.657735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.657735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.730007 (E_RNA) where: Base-Base interactions energy: -261.856 where: short stacking energy: -109.680 Base-Backbone interact. energy: -0.743 local terms energy: -110.131078 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -20.877 flat angles C4'-P-C4' energy: -25.402 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -22.409 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 836 Temperature: 1.150000 Total energy: -338.148550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.148550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.272985 (E_RNA) where: Base-Base interactions energy: -233.688 where: short stacking energy: -94.083 Base-Backbone interact. energy: -0.557 local terms energy: -104.027905 where: bonds (distance) C4'-P energy: -22.430 bonds (distance) P-C4' energy: -27.762 flat angles C4'-P-C4' energy: -18.222 flat angles P-C4'-P energy: -14.729 tors. eta vs tors. theta energy: -20.884 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 836 Temperature: 1.200000 Total energy: -321.335857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.335857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.870494 (E_RNA) where: Base-Base interactions energy: -214.516 where: short stacking energy: -85.839 Base-Backbone interact. energy: -0.746 local terms energy: -106.608527 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -24.102 flat angles C4'-P-C4' energy: -25.439 flat angles P-C4'-P energy: -15.379 tors. eta vs tors. theta energy: -17.989 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 836 Temperature: 1.250000 Total energy: -310.605355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.605355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.015694 (E_RNA) where: Base-Base interactions energy: -223.241 where: short stacking energy: -93.844 Base-Backbone interact. energy: 5.127 local terms energy: -92.901518 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -20.515 flat angles P-C4'-P energy: -8.024 tors. eta vs tors. theta energy: -16.535 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 836 Temperature: 1.300000 Total energy: -283.304069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.304069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.939603 (E_RNA) where: Base-Base interactions energy: -196.034 where: short stacking energy: -68.877 Base-Backbone interact. energy: -0.018 local terms energy: -93.888382 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -24.370 flat angles P-C4'-P energy: -16.125 tors. eta vs tors. theta energy: -8.193 Dist. restrs. and SS energy: 6.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 836 Temperature: 1.350000 Total energy: -290.064870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.064870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.458564 (E_RNA) where: Base-Base interactions energy: -196.042 where: short stacking energy: -77.831 Base-Backbone interact. energy: -1.162 local terms energy: -93.254573 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -16.184 flat angles C4'-P-C4' energy: -15.062 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: -21.511 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 837 Temperature: 0.900000 Total energy: -383.449474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.449474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.494982 (E_RNA) where: Base-Base interactions energy: -268.546 where: short stacking energy: -115.925 Base-Backbone interact. energy: -1.104 local terms energy: -113.845448 where: bonds (distance) C4'-P energy: -19.205 bonds (distance) P-C4' energy: -21.919 flat angles C4'-P-C4' energy: -24.901 flat angles P-C4'-P energy: -16.267 tors. eta vs tors. theta energy: -31.554 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 837 Temperature: 0.950000 Total energy: -410.653976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.653976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.734571 (E_RNA) where: Base-Base interactions energy: -286.378 where: short stacking energy: -113.972 Base-Backbone interact. energy: -1.774 local terms energy: -122.582967 where: bonds (distance) C4'-P energy: -28.438 bonds (distance) P-C4' energy: -15.611 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -18.210 tors. eta vs tors. theta energy: -28.359 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 837 Temperature: 1.000000 Total energy: -376.317988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.317988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.412415 (E_RNA) where: Base-Base interactions energy: -262.681 where: short stacking energy: -110.190 Base-Backbone interact. energy: -1.448 local terms energy: -112.791151 where: bonds (distance) C4'-P energy: -21.574 bonds (distance) P-C4' energy: -22.880 flat angles C4'-P-C4' energy: -24.531 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: -24.623 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 837 Temperature: 1.050000 Total energy: -362.485879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.485879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.528747 (E_RNA) where: Base-Base interactions energy: -250.273 where: short stacking energy: -95.000 Base-Backbone interact. energy: 3.078 local terms energy: -115.333653 where: bonds (distance) C4'-P energy: -16.193 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -27.838 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -23.544 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 837 Temperature: 1.100000 Total energy: -378.044711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.044711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.305617 (E_RNA) where: Base-Base interactions energy: -256.963 where: short stacking energy: -105.769 Base-Backbone interact. energy: -0.661 local terms energy: -120.681857 where: bonds (distance) C4'-P energy: -22.817 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -25.762 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -23.248 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 837 Temperature: 1.150000 Total energy: -324.906385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.906385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.022781 (E_RNA) where: Base-Base interactions energy: -214.315 where: short stacking energy: -81.727 Base-Backbone interact. energy: -0.495 local terms energy: -110.212985 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -18.082 flat angles P-C4'-P energy: -15.123 tors. eta vs tors. theta energy: -24.890 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 837 Temperature: 1.200000 Total energy: -326.748085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.748085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.781108 (E_RNA) where: Base-Base interactions energy: -231.570 where: short stacking energy: -92.568 Base-Backbone interact. energy: 0.430 local terms energy: -95.641263 where: bonds (distance) C4'-P energy: -20.473 bonds (distance) P-C4' energy: -20.463 flat angles C4'-P-C4' energy: -23.333 flat angles P-C4'-P energy: -12.148 tors. eta vs tors. theta energy: -19.224 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 837 Temperature: 1.250000 Total energy: -335.879771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.879771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.914273 (E_RNA) where: Base-Base interactions energy: -241.695 where: short stacking energy: -95.348 Base-Backbone interact. energy: 1.542 local terms energy: -95.761228 where: bonds (distance) C4'-P energy: -18.720 bonds (distance) P-C4' energy: -19.552 flat angles C4'-P-C4' energy: -23.893 flat angles P-C4'-P energy: -14.778 tors. eta vs tors. theta energy: -18.818 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 837 Temperature: 1.300000 Total energy: -255.208649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.208649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.146900 (E_RNA) where: Base-Base interactions energy: -181.711 where: short stacking energy: -66.134 Base-Backbone interact. energy: -0.536 local terms energy: -83.585522 where: bonds (distance) C4'-P energy: -24.713 bonds (distance) P-C4' energy: -22.376 flat angles C4'-P-C4' energy: -16.267 flat angles P-C4'-P energy: -13.572 tors. eta vs tors. theta energy: -6.658 Dist. restrs. and SS energy: 9.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.686 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 837 Temperature: 1.350000 Total energy: -294.524391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.524391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.705614 (E_RNA) where: Base-Base interactions energy: -203.298 where: short stacking energy: -80.566 Base-Backbone interact. energy: -0.219 local terms energy: -91.188907 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -19.658 flat angles C4'-P-C4' energy: -19.207 flat angles P-C4'-P energy: -13.753 tors. eta vs tors. theta energy: -10.584 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 838 Temperature: 0.900000 Total energy: -403.812364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.812364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.844017 (E_RNA) where: Base-Base interactions energy: -281.454 where: short stacking energy: -110.786 Base-Backbone interact. energy: -1.503 local terms energy: -120.887522 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -24.336 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: -27.046 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 838 Temperature: 0.950000 Total energy: -384.651499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.651499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.010339 (E_RNA) where: Base-Base interactions energy: -259.970 where: short stacking energy: -111.939 Base-Backbone interact. energy: -0.981 local terms energy: -124.059685 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -27.370 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -29.099 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 838 Temperature: 1.000000 Total energy: -379.347323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.347323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.624018 (E_RNA) where: Base-Base interactions energy: -275.746 where: short stacking energy: -112.747 Base-Backbone interact. energy: -0.362 local terms energy: -103.516697 where: bonds (distance) C4'-P energy: -15.336 bonds (distance) P-C4' energy: -22.422 flat angles C4'-P-C4' energy: -27.320 flat angles P-C4'-P energy: -9.405 tors. eta vs tors. theta energy: -29.034 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 838 Temperature: 1.050000 Total energy: -388.616431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.616431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.774469 (E_RNA) where: Base-Base interactions energy: -251.458 where: short stacking energy: -111.816 Base-Backbone interact. energy: -0.720 local terms energy: -136.596490 where: bonds (distance) C4'-P energy: -24.858 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -31.414 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 838 Temperature: 1.100000 Total energy: -364.752959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.752959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.107894 (E_RNA) where: Base-Base interactions energy: -244.648 where: short stacking energy: -101.834 Base-Backbone interact. energy: -0.946 local terms energy: -119.513348 where: bonds (distance) C4'-P energy: -24.816 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -26.626 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -22.133 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 838 Temperature: 1.150000 Total energy: -316.087684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.087684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.105236 (E_RNA) where: Base-Base interactions energy: -226.330 where: short stacking energy: -84.427 Base-Backbone interact. energy: -0.654 local terms energy: -89.120976 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -15.124 flat angles P-C4'-P energy: -12.212 tors. eta vs tors. theta energy: -15.625 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 838 Temperature: 1.200000 Total energy: -315.996537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.996537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.158953 (E_RNA) where: Base-Base interactions energy: -212.749 where: short stacking energy: -83.960 Base-Backbone interact. energy: -0.809 local terms energy: -102.601179 where: bonds (distance) C4'-P energy: -20.134 bonds (distance) P-C4' energy: -30.120 flat angles C4'-P-C4' energy: -19.627 flat angles P-C4'-P energy: -12.981 tors. eta vs tors. theta energy: -19.740 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 838 Temperature: 1.250000 Total energy: -300.906879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.906879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.322239 (E_RNA) where: Base-Base interactions energy: -207.642 where: short stacking energy: -85.531 Base-Backbone interact. energy: -0.863 local terms energy: -92.817112 where: bonds (distance) C4'-P energy: -27.151 bonds (distance) P-C4' energy: -21.318 flat angles C4'-P-C4' energy: -23.376 flat angles P-C4'-P energy: -2.794 tors. eta vs tors. theta energy: -18.177 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 838 Temperature: 1.300000 Total energy: -299.968774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.968774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.386146 (E_RNA) where: Base-Base interactions energy: -206.807 where: short stacking energy: -78.901 Base-Backbone interact. energy: -1.075 local terms energy: -92.858652 where: bonds (distance) C4'-P energy: -19.564 bonds (distance) P-C4' energy: -22.949 flat angles C4'-P-C4' energy: -21.366 flat angles P-C4'-P energy: -14.833 tors. eta vs tors. theta energy: -14.147 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 838 Temperature: 1.350000 Total energy: -265.210106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.210106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.422478 (E_RNA) where: Base-Base interactions energy: -195.223 where: short stacking energy: -73.096 Base-Backbone interact. energy: -0.723 local terms energy: -76.476455 where: bonds (distance) C4'-P energy: -12.142 bonds (distance) P-C4' energy: -14.822 flat angles C4'-P-C4' energy: -25.110 flat angles P-C4'-P energy: -15.039 tors. eta vs tors. theta energy: -9.363 Dist. restrs. and SS energy: 7.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 839 Temperature: 0.900000 Total energy: -411.139277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.139277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.376093 (E_RNA) where: Base-Base interactions energy: -282.409 where: short stacking energy: -117.329 Base-Backbone interact. energy: -1.106 local terms energy: -127.861466 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -26.837 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -30.113 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 839 Temperature: 0.950000 Total energy: -381.858984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.858984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.098579 (E_RNA) where: Base-Base interactions energy: -259.454 where: short stacking energy: -113.855 Base-Backbone interact. energy: -0.974 local terms energy: -121.670709 where: bonds (distance) C4'-P energy: -22.026 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -23.818 flat angles P-C4'-P energy: -14.556 tors. eta vs tors. theta energy: -34.717 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 839 Temperature: 1.000000 Total energy: -370.884174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.884174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.951853 (E_RNA) where: Base-Base interactions energy: -260.910 where: short stacking energy: -105.329 Base-Backbone interact. energy: -0.449 local terms energy: -109.592375 where: bonds (distance) C4'-P energy: -26.410 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -23.176 flat angles P-C4'-P energy: -11.263 tors. eta vs tors. theta energy: -19.987 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 839 Temperature: 1.050000 Total energy: -379.269307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.269307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.317802 (E_RNA) where: Base-Base interactions energy: -257.892 where: short stacking energy: -106.290 Base-Backbone interact. energy: -1.594 local terms energy: -119.832267 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -26.941 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -25.376 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 839 Temperature: 1.100000 Total energy: -366.221897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.221897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.513675 (E_RNA) where: Base-Base interactions energy: -252.362 where: short stacking energy: -101.774 Base-Backbone interact. energy: -0.277 local terms energy: -114.929421 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -25.270 flat angles P-C4'-P energy: -16.373 tors. eta vs tors. theta energy: -25.533 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.054 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 839 Temperature: 1.150000 Total energy: -326.192378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.192378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.625631 (E_RNA) where: Base-Base interactions energy: -222.429 where: short stacking energy: -96.231 Base-Backbone interact. energy: 1.066 local terms energy: -105.263010 where: bonds (distance) C4'-P energy: -16.380 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -22.164 flat angles P-C4'-P energy: -15.063 tors. eta vs tors. theta energy: -25.613 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 839 Temperature: 1.200000 Total energy: -289.338469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.338469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.613705 (E_RNA) where: Base-Base interactions energy: -206.491 where: short stacking energy: -73.588 Base-Backbone interact. energy: 0.449 local terms energy: -83.571669 where: bonds (distance) C4'-P energy: -20.249 bonds (distance) P-C4' energy: -15.882 flat angles C4'-P-C4' energy: -20.303 flat angles P-C4'-P energy: -14.888 tors. eta vs tors. theta energy: -12.249 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 839 Temperature: 1.250000 Total energy: -312.667212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.667212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.774872 (E_RNA) where: Base-Base interactions energy: -218.359 where: short stacking energy: -87.079 Base-Backbone interact. energy: -0.645 local terms energy: -93.771059 where: bonds (distance) C4'-P energy: -17.205 bonds (distance) P-C4' energy: -17.678 flat angles C4'-P-C4' energy: -16.137 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -21.777 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 839 Temperature: 1.300000 Total energy: -310.267928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.267928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.772505 (E_RNA) where: Base-Base interactions energy: -219.915 where: short stacking energy: -86.880 Base-Backbone interact. energy: -0.891 local terms energy: -90.044245 where: bonds (distance) C4'-P energy: -17.102 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -16.482 flat angles P-C4'-P energy: -15.611 tors. eta vs tors. theta energy: -14.894 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 839 Temperature: 1.350000 Total energy: -250.815669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.815669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.267374 (E_RNA) where: Base-Base interactions energy: -168.452 where: short stacking energy: -70.126 Base-Backbone interact. energy: 1.396 local terms energy: -92.346304 where: bonds (distance) C4'-P energy: -15.130 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -12.830 tors. eta vs tors. theta energy: -9.197 Dist. restrs. and SS energy: 8.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 840 Temperature: 0.900000 Total energy: -412.759974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.759974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.927593 (E_RNA) where: Base-Base interactions energy: -281.451 where: short stacking energy: -114.857 Base-Backbone interact. energy: -2.299 local terms energy: -129.177575 where: bonds (distance) C4'-P energy: -27.573 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -26.666 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -25.878 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 840 Temperature: 0.950000 Total energy: -404.126379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.126379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.548466 (E_RNA) where: Base-Base interactions energy: -274.606 where: short stacking energy: -122.692 Base-Backbone interact. energy: -1.641 local terms energy: -128.301300 where: bonds (distance) C4'-P energy: -26.858 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -26.843 flat angles P-C4'-P energy: -14.307 tors. eta vs tors. theta energy: -32.492 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 840 Temperature: 1.000000 Total energy: -389.777237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.777237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.809055 (E_RNA) where: Base-Base interactions energy: -270.145 where: short stacking energy: -115.624 Base-Backbone interact. energy: 0.187 local terms energy: -119.850463 where: bonds (distance) C4'-P energy: -20.677 bonds (distance) P-C4' energy: -24.714 flat angles C4'-P-C4' energy: -24.082 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -28.128 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 840 Temperature: 1.050000 Total energy: -376.206947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.206947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.525797 (E_RNA) where: Base-Base interactions energy: -265.322 where: short stacking energy: -106.117 Base-Backbone interact. energy: 3.990 local terms energy: -115.194097 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -18.081 tors. eta vs tors. theta energy: -22.831 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 840 Temperature: 1.100000 Total energy: -366.078601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.078601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.448328 (E_RNA) where: Base-Base interactions energy: -256.706 where: short stacking energy: -102.750 Base-Backbone interact. energy: -1.101 local terms energy: -108.641699 where: bonds (distance) C4'-P energy: -19.661 bonds (distance) P-C4' energy: -25.395 flat angles C4'-P-C4' energy: -27.053 flat angles P-C4'-P energy: -14.606 tors. eta vs tors. theta energy: -21.927 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 840 Temperature: 1.150000 Total energy: -326.735211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.735211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.786760 (E_RNA) where: Base-Base interactions energy: -226.197 where: short stacking energy: -95.036 Base-Backbone interact. energy: 1.761 local terms energy: -103.350739 where: bonds (distance) C4'-P energy: -19.140 bonds (distance) P-C4' energy: -21.104 flat angles C4'-P-C4' energy: -25.222 flat angles P-C4'-P energy: -15.853 tors. eta vs tors. theta energy: -22.031 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 840 Temperature: 1.200000 Total energy: -306.299757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.299757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.502584 (E_RNA) where: Base-Base interactions energy: -224.249 where: short stacking energy: -78.708 Base-Backbone interact. energy: -0.596 local terms energy: -81.657331 where: bonds (distance) C4'-P energy: -10.359 bonds (distance) P-C4' energy: -21.733 flat angles C4'-P-C4' energy: -25.077 flat angles P-C4'-P energy: -7.892 tors. eta vs tors. theta energy: -16.596 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 840 Temperature: 1.250000 Total energy: -293.114135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.114135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.191405 (E_RNA) where: Base-Base interactions energy: -196.675 where: short stacking energy: -84.055 Base-Backbone interact. energy: -0.119 local terms energy: -96.397803 where: bonds (distance) C4'-P energy: -14.752 bonds (distance) P-C4' energy: -22.399 flat angles C4'-P-C4' energy: -23.768 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -18.345 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 840 Temperature: 1.300000 Total energy: -303.886789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.886789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.944016 (E_RNA) where: Base-Base interactions energy: -215.750 where: short stacking energy: -86.581 Base-Backbone interact. energy: 0.203 local terms energy: -88.396723 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -9.333 flat angles C4'-P-C4' energy: -21.756 flat angles P-C4'-P energy: -14.525 tors. eta vs tors. theta energy: -13.076 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 840 Temperature: 1.350000 Total energy: -254.840067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.840067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.798691 (E_RNA) where: Base-Base interactions energy: -172.918 where: short stacking energy: -63.773 Base-Backbone interact. energy: -1.732 local terms energy: -88.268521 where: bonds (distance) C4'-P energy: -16.495 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -24.511 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: -7.424 Dist. restrs. and SS energy: 6.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.119 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 841 Temperature: 0.900000 Total energy: -426.947925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.947925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.019167 (E_RNA) where: Base-Base interactions energy: -298.971 where: short stacking energy: -126.459 Base-Backbone interact. energy: -3.060 local terms energy: -124.988269 where: bonds (distance) C4'-P energy: -22.515 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -22.473 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -31.569 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 841 Temperature: 0.950000 Total energy: -391.246345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.246345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.337374 (E_RNA) where: Base-Base interactions energy: -267.093 where: short stacking energy: -117.724 Base-Backbone interact. energy: -1.582 local terms energy: -122.662313 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -21.559 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -14.187 tors. eta vs tors. theta energy: -33.301 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 841 Temperature: 1.000000 Total energy: -376.641996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.641996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.870253 (E_RNA) where: Base-Base interactions energy: -258.197 where: short stacking energy: -112.038 Base-Backbone interact. energy: -1.252 local terms energy: -117.421359 where: bonds (distance) C4'-P energy: -27.734 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -23.742 flat angles P-C4'-P energy: -14.396 tors. eta vs tors. theta energy: -25.916 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 841 Temperature: 1.050000 Total energy: -379.698005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.698005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.215839 (E_RNA) where: Base-Base interactions energy: -273.849 where: short stacking energy: -120.530 Base-Backbone interact. energy: 3.435 local terms energy: -109.801161 where: bonds (distance) C4'-P energy: -17.153 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -19.303 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: -27.075 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 841 Temperature: 1.100000 Total energy: -358.695704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.695704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.924651 (E_RNA) where: Base-Base interactions energy: -245.100 where: short stacking energy: -100.262 Base-Backbone interact. energy: -0.777 local terms energy: -113.985989 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -17.509 tors. eta vs tors. theta energy: -18.826 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.938 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 841 Temperature: 1.150000 Total energy: -320.226553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.226553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.459819 (E_RNA) where: Base-Base interactions energy: -217.198 where: short stacking energy: -83.940 Base-Backbone interact. energy: -1.492 local terms energy: -101.769813 where: bonds (distance) C4'-P energy: -23.259 bonds (distance) P-C4' energy: -19.542 flat angles C4'-P-C4' energy: -25.400 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: -15.370 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 841 Temperature: 1.200000 Total energy: -313.610042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.610042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.037438 (E_RNA) where: Base-Base interactions energy: -210.660 where: short stacking energy: -83.223 Base-Backbone interact. energy: -2.095 local terms energy: -101.282882 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -23.845 flat angles P-C4'-P energy: -12.230 tors. eta vs tors. theta energy: -16.896 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 841 Temperature: 1.250000 Total energy: -302.492069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.492069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.788390 (E_RNA) where: Base-Base interactions energy: -207.757 where: short stacking energy: -72.039 Base-Backbone interact. energy: 0.594 local terms energy: -95.625599 where: bonds (distance) C4'-P energy: -21.422 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -25.362 flat angles P-C4'-P energy: -10.139 tors. eta vs tors. theta energy: -12.181 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 841 Temperature: 1.300000 Total energy: -346.934111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.934111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.060958 (E_RNA) where: Base-Base interactions energy: -231.513 where: short stacking energy: -97.213 Base-Backbone interact. energy: -0.786 local terms energy: -114.762261 where: bonds (distance) C4'-P energy: -22.896 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -23.915 flat angles P-C4'-P energy: -13.929 tors. eta vs tors. theta energy: -28.115 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 841 Temperature: 1.350000 Total energy: -242.693578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.693578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.489077 (E_RNA) where: Base-Base interactions energy: -172.819 where: short stacking energy: -68.268 Base-Backbone interact. energy: -0.341 local terms energy: -78.793859 where: bonds (distance) C4'-P energy: -19.569 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -21.315 flat angles P-C4'-P energy: -5.467 tors. eta vs tors. theta energy: -9.805 Dist. restrs. and SS energy: 6.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.465 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 842 Temperature: 0.900000 Total energy: -430.308458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.308458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.340832 (E_RNA) where: Base-Base interactions energy: -292.369 where: short stacking energy: -121.123 Base-Backbone interact. energy: -0.730 local terms energy: -137.241618 where: bonds (distance) C4'-P energy: -23.273 bonds (distance) P-C4' energy: -28.206 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -32.587 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 842 Temperature: 0.950000 Total energy: -375.291710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.291710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.437456 (E_RNA) where: Base-Base interactions energy: -256.491 where: short stacking energy: -107.769 Base-Backbone interact. energy: 0.354 local terms energy: -119.300884 where: bonds (distance) C4'-P energy: -22.618 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -22.974 flat angles P-C4'-P energy: -16.416 tors. eta vs tors. theta energy: -30.094 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 842 Temperature: 1.000000 Total energy: -377.077977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.077977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.106961 (E_RNA) where: Base-Base interactions energy: -259.877 where: short stacking energy: -109.839 Base-Backbone interact. energy: -0.521 local terms energy: -116.708747 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -23.175 flat angles C4'-P-C4' energy: -23.765 flat angles P-C4'-P energy: -18.105 tors. eta vs tors. theta energy: -26.524 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 842 Temperature: 1.050000 Total energy: -373.593671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.593671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.685578 (E_RNA) where: Base-Base interactions energy: -257.618 where: short stacking energy: -105.798 Base-Backbone interact. energy: -1.883 local terms energy: -114.184607 where: bonds (distance) C4'-P energy: -20.982 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -24.556 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -21.255 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 842 Temperature: 1.100000 Total energy: -317.374756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.374756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.446822 (E_RNA) where: Base-Base interactions energy: -214.964 where: short stacking energy: -82.644 Base-Backbone interact. energy: -1.469 local terms energy: -101.013468 where: bonds (distance) C4'-P energy: -21.453 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -22.698 flat angles P-C4'-P energy: -16.543 tors. eta vs tors. theta energy: -14.802 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 842 Temperature: 1.150000 Total energy: -356.549613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.549613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.814685 (E_RNA) where: Base-Base interactions energy: -247.129 where: short stacking energy: -97.944 Base-Backbone interact. energy: -0.605 local terms energy: -109.080401 where: bonds (distance) C4'-P energy: -18.788 bonds (distance) P-C4' energy: -22.183 flat angles C4'-P-C4' energy: -27.853 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -20.838 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 842 Temperature: 1.200000 Total energy: -317.679712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.679712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.820834 (E_RNA) where: Base-Base interactions energy: -219.000 where: short stacking energy: -74.994 Base-Backbone interact. energy: -1.263 local terms energy: -97.557744 where: bonds (distance) C4'-P energy: -22.308 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -22.377 flat angles P-C4'-P energy: -13.381 tors. eta vs tors. theta energy: -13.567 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 842 Temperature: 1.250000 Total energy: -295.436775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.436775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.584468 (E_RNA) where: Base-Base interactions energy: -204.702 where: short stacking energy: -74.680 Base-Backbone interact. energy: -0.881 local terms energy: -90.001800 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -23.605 flat angles C4'-P-C4' energy: -15.272 flat angles P-C4'-P energy: -12.118 tors. eta vs tors. theta energy: -13.293 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 842 Temperature: 1.300000 Total energy: -354.377146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.377146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.601274 (E_RNA) where: Base-Base interactions energy: -240.937 where: short stacking energy: -112.563 Base-Backbone interact. energy: -0.063 local terms energy: -113.818639 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -22.970 flat angles P-C4'-P energy: -18.545 tors. eta vs tors. theta energy: -28.931 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 842 Temperature: 1.350000 Total energy: -249.602906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.602906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.783659 (E_RNA) where: Base-Base interactions energy: -184.854 where: short stacking energy: -65.901 Base-Backbone interact. energy: 1.625 local terms energy: -74.554579 where: bonds (distance) C4'-P energy: -23.185 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -17.000 flat angles P-C4'-P energy: -7.827 tors. eta vs tors. theta energy: 1.917 Dist. restrs. and SS energy: 8.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 843 Temperature: 0.900000 Total energy: -414.037659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.037659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.217838 (E_RNA) where: Base-Base interactions energy: -291.438 where: short stacking energy: -122.104 Base-Backbone interact. energy: -1.374 local terms energy: -121.406247 where: bonds (distance) C4'-P energy: -25.260 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -27.751 flat angles P-C4'-P energy: -14.775 tors. eta vs tors. theta energy: -30.148 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 843 Temperature: 0.950000 Total energy: -384.209789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.209789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.244845 (E_RNA) where: Base-Base interactions energy: -259.195 where: short stacking energy: -103.074 Base-Backbone interact. energy: -1.362 local terms energy: -123.687998 where: bonds (distance) C4'-P energy: -27.081 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -27.002 flat angles P-C4'-P energy: -16.588 tors. eta vs tors. theta energy: -23.354 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 843 Temperature: 1.000000 Total energy: -378.122848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.122848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.241988 (E_RNA) where: Base-Base interactions energy: -260.050 where: short stacking energy: -106.489 Base-Backbone interact. energy: -0.677 local terms energy: -117.515796 where: bonds (distance) C4'-P energy: -22.047 bonds (distance) P-C4' energy: -27.224 flat angles C4'-P-C4' energy: -23.761 flat angles P-C4'-P energy: -16.659 tors. eta vs tors. theta energy: -27.825 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 843 Temperature: 1.050000 Total energy: -389.214588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.214588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.268361 (E_RNA) where: Base-Base interactions energy: -267.130 where: short stacking energy: -107.326 Base-Backbone interact. energy: -1.684 local terms energy: -120.455052 where: bonds (distance) C4'-P energy: -18.841 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -26.533 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -27.964 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 843 Temperature: 1.100000 Total energy: -324.779540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.779540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.926177 (E_RNA) where: Base-Base interactions energy: -227.260 where: short stacking energy: -92.388 Base-Backbone interact. energy: 0.601 local terms energy: -98.266580 where: bonds (distance) C4'-P energy: -22.568 bonds (distance) P-C4' energy: -19.643 flat angles C4'-P-C4' energy: -21.621 flat angles P-C4'-P energy: -14.181 tors. eta vs tors. theta energy: -20.252 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 843 Temperature: 1.150000 Total energy: -364.579422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.579422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.586890 (E_RNA) where: Base-Base interactions energy: -258.759 where: short stacking energy: -87.867 Base-Backbone interact. energy: 1.484 local terms energy: -107.338779 where: bonds (distance) C4'-P energy: -20.639 bonds (distance) P-C4' energy: -22.630 flat angles C4'-P-C4' energy: -27.524 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -15.147 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 843 Temperature: 1.200000 Total energy: -308.978322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.978322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.312408 (E_RNA) where: Base-Base interactions energy: -217.836 where: short stacking energy: -82.868 Base-Backbone interact. energy: 0.034 local terms energy: -91.510359 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -19.024 flat angles P-C4'-P energy: -9.999 tors. eta vs tors. theta energy: -14.968 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 843 Temperature: 1.250000 Total energy: -316.840837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.840837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.968011 (E_RNA) where: Base-Base interactions energy: -216.392 where: short stacking energy: -84.811 Base-Backbone interact. energy: -0.310 local terms energy: -100.265694 where: bonds (distance) C4'-P energy: -22.325 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -27.423 flat angles P-C4'-P energy: -12.442 tors. eta vs tors. theta energy: -14.985 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 843 Temperature: 1.300000 Total energy: -316.332245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.332245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.397394 (E_RNA) where: Base-Base interactions energy: -232.258 where: short stacking energy: -95.675 Base-Backbone interact. energy: -0.988 local terms energy: -83.151368 where: bonds (distance) C4'-P energy: -24.088 bonds (distance) P-C4' energy: -16.415 flat angles C4'-P-C4' energy: -15.248 flat angles P-C4'-P energy: -12.861 tors. eta vs tors. theta energy: -14.540 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 843 Temperature: 1.350000 Total energy: -255.418535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.418535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.635610 (E_RNA) where: Base-Base interactions energy: -176.702 where: short stacking energy: -72.346 Base-Backbone interact. energy: -1.365 local terms energy: -87.568212 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -23.332 flat angles P-C4'-P energy: -6.067 tors. eta vs tors. theta energy: -8.820 Dist. restrs. and SS energy: 10.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 844 Temperature: 0.900000 Total energy: -411.682110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.682110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.828765 (E_RNA) where: Base-Base interactions energy: -282.606 where: short stacking energy: -122.502 Base-Backbone interact. energy: -1.202 local terms energy: -128.020468 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -16.077 tors. eta vs tors. theta energy: -32.348 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 844 Temperature: 0.950000 Total energy: -384.882063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.882063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.000101 (E_RNA) where: Base-Base interactions energy: -259.638 where: short stacking energy: -100.419 Base-Backbone interact. energy: 1.770 local terms energy: -127.132922 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -27.811 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -22.675 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 844 Temperature: 1.000000 Total energy: -390.234371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.234371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.394595 (E_RNA) where: Base-Base interactions energy: -264.839 where: short stacking energy: -114.927 Base-Backbone interact. energy: -1.455 local terms energy: -124.100662 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -29.027 flat angles C4'-P-C4' energy: -24.431 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -21.365 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 844 Temperature: 1.050000 Total energy: -373.745013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.745013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.063712 (E_RNA) where: Base-Base interactions energy: -254.278 where: short stacking energy: -95.599 Base-Backbone interact. energy: -0.966 local terms energy: -118.819900 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -28.676 flat angles C4'-P-C4' energy: -20.606 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: -27.663 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 844 Temperature: 1.100000 Total energy: -358.817961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.817961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.973783 (E_RNA) where: Base-Base interactions energy: -252.891 where: short stacking energy: -94.506 Base-Backbone interact. energy: -0.499 local terms energy: -105.583592 where: bonds (distance) C4'-P energy: -19.518 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -21.384 flat angles P-C4'-P energy: -15.785 tors. eta vs tors. theta energy: -26.039 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 844 Temperature: 1.150000 Total energy: -326.516069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.516069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.666951 (E_RNA) where: Base-Base interactions energy: -226.568 where: short stacking energy: -90.502 Base-Backbone interact. energy: 0.854 local terms energy: -100.953421 where: bonds (distance) C4'-P energy: -20.790 bonds (distance) P-C4' energy: -23.642 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -11.562 tors. eta vs tors. theta energy: -17.522 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 844 Temperature: 1.200000 Total energy: -319.971417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.971417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.103014 (E_RNA) where: Base-Base interactions energy: -217.260 where: short stacking energy: -82.898 Base-Backbone interact. energy: -0.484 local terms energy: -102.359160 where: bonds (distance) C4'-P energy: -19.273 bonds (distance) P-C4' energy: -21.844 flat angles C4'-P-C4' energy: -21.617 flat angles P-C4'-P energy: -17.098 tors. eta vs tors. theta energy: -22.528 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 844 Temperature: 1.250000 Total energy: -290.112127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.112127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.634101 (E_RNA) where: Base-Base interactions energy: -213.636 where: short stacking energy: -85.743 Base-Backbone interact. energy: -0.752 local terms energy: -76.245838 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -18.194 flat angles C4'-P-C4' energy: -15.088 flat angles P-C4'-P energy: -10.705 tors. eta vs tors. theta energy: -11.999 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 844 Temperature: 1.300000 Total energy: -260.786545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.786545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.135877 (E_RNA) where: Base-Base interactions energy: -194.916 where: short stacking energy: -77.731 Base-Backbone interact. energy: -0.283 local terms energy: -75.936510 where: bonds (distance) C4'-P energy: -17.224 bonds (distance) P-C4' energy: -16.262 flat angles C4'-P-C4' energy: -17.920 flat angles P-C4'-P energy: -16.704 tors. eta vs tors. theta energy: -7.827 Dist. restrs. and SS energy: 10.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 844 Temperature: 1.350000 Total energy: -310.904177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.904177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.143508 (E_RNA) where: Base-Base interactions energy: -212.304 where: short stacking energy: -82.510 Base-Backbone interact. energy: -1.955 local terms energy: -96.883967 where: bonds (distance) C4'-P energy: -18.341 bonds (distance) P-C4' energy: -22.916 flat angles C4'-P-C4' energy: -22.231 flat angles P-C4'-P energy: -15.666 tors. eta vs tors. theta energy: -17.730 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 845 Temperature: 0.900000 Total energy: -424.405835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.405835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.652487 (E_RNA) where: Base-Base interactions energy: -295.542 where: short stacking energy: -127.742 Base-Backbone interact. energy: -2.167 local terms energy: -126.943031 where: bonds (distance) C4'-P energy: -19.398 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -27.676 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -30.989 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 845 Temperature: 0.950000 Total energy: -380.981581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.981581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.143290 (E_RNA) where: Base-Base interactions energy: -266.063 where: short stacking energy: -113.665 Base-Backbone interact. energy: -0.849 local terms energy: -114.231230 where: bonds (distance) C4'-P energy: -24.029 bonds (distance) P-C4' energy: -27.798 flat angles C4'-P-C4' energy: -21.321 flat angles P-C4'-P energy: -16.997 tors. eta vs tors. theta energy: -24.086 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 845 Temperature: 1.000000 Total energy: -372.846930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.846930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.954948 (E_RNA) where: Base-Base interactions energy: -261.598 where: short stacking energy: -108.548 Base-Backbone interact. energy: -0.763 local terms energy: -110.593512 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -19.358 flat angles C4'-P-C4' energy: -26.185 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -24.074 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 845 Temperature: 1.050000 Total energy: -373.803949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.803949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.926936 (E_RNA) where: Base-Base interactions energy: -259.640 where: short stacking energy: -104.839 Base-Backbone interact. energy: -1.193 local terms energy: -113.876945 where: bonds (distance) C4'-P energy: -19.559 bonds (distance) P-C4' energy: -28.969 flat angles C4'-P-C4' energy: -25.639 flat angles P-C4'-P energy: -15.796 tors. eta vs tors. theta energy: -23.915 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.783 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 845 Temperature: 1.100000 Total energy: -382.377309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.377309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.198546 (E_RNA) where: Base-Base interactions energy: -265.803 where: short stacking energy: -108.204 Base-Backbone interact. energy: -1.036 local terms energy: -116.359571 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -22.202 flat angles C4'-P-C4' energy: -26.581 flat angles P-C4'-P energy: -18.105 tors. eta vs tors. theta energy: -26.810 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 845 Temperature: 1.150000 Total energy: -347.463146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.463146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.495815 (E_RNA) where: Base-Base interactions energy: -244.792 where: short stacking energy: -100.357 Base-Backbone interact. energy: -0.147 local terms energy: -102.557026 where: bonds (distance) C4'-P energy: -22.283 bonds (distance) P-C4' energy: -16.788 flat angles C4'-P-C4' energy: -25.055 flat angles P-C4'-P energy: -14.515 tors. eta vs tors. theta energy: -23.917 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 845 Temperature: 1.200000 Total energy: -312.135044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.135044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.814080 (E_RNA) where: Base-Base interactions energy: -209.674 where: short stacking energy: -83.933 Base-Backbone interact. energy: -0.776 local terms energy: -102.364629 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -22.201 flat angles C4'-P-C4' energy: -22.554 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -16.289 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 845 Temperature: 1.250000 Total energy: -291.724644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.724644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.166294 (E_RNA) where: Base-Base interactions energy: -201.559 where: short stacking energy: -77.370 Base-Backbone interact. energy: -0.247 local terms energy: -90.359608 where: bonds (distance) C4'-P energy: -25.496 bonds (distance) P-C4' energy: -19.138 flat angles C4'-P-C4' energy: -16.051 flat angles P-C4'-P energy: -15.391 tors. eta vs tors. theta energy: -14.285 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 845 Temperature: 1.300000 Total energy: -284.918607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.918607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.863911 (E_RNA) where: Base-Base interactions energy: -192.335 where: short stacking energy: -74.523 Base-Backbone interact. energy: -0.388 local terms energy: -101.140226 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -28.380 flat angles C4'-P-C4' energy: -22.105 flat angles P-C4'-P energy: -9.480 tors. eta vs tors. theta energy: -18.244 Dist. restrs. and SS energy: 8.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 845 Temperature: 1.350000 Total energy: -299.538052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.538052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.862918 (E_RNA) where: Base-Base interactions energy: -209.523 where: short stacking energy: -84.108 Base-Backbone interact. energy: -1.125 local terms energy: -89.215239 where: bonds (distance) C4'-P energy: -17.256 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -14.578 flat angles P-C4'-P energy: -18.392 tors. eta vs tors. theta energy: -15.708 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 846 Temperature: 0.900000 Total energy: -425.079788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.079788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.240927 (E_RNA) where: Base-Base interactions energy: -291.669 where: short stacking energy: -118.947 Base-Backbone interact. energy: -2.105 local terms energy: -131.466518 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -23.616 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -28.499 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 846 Temperature: 0.950000 Total energy: -383.008322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.008322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.099871 (E_RNA) where: Base-Base interactions energy: -266.733 where: short stacking energy: -113.059 Base-Backbone interact. energy: -1.761 local terms energy: -114.606580 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -22.167 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -25.656 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 846 Temperature: 1.000000 Total energy: -373.721511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.721511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.846682 (E_RNA) where: Base-Base interactions energy: -266.359 where: short stacking energy: -108.243 Base-Backbone interact. energy: -1.070 local terms energy: -106.718658 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -22.939 flat angles C4'-P-C4' energy: -22.664 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: -19.435 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 846 Temperature: 1.050000 Total energy: -374.220142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.220142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.377452 (E_RNA) where: Base-Base interactions energy: -256.386 where: short stacking energy: -104.778 Base-Backbone interact. energy: -1.057 local terms energy: -117.232872 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -21.378 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -13.080 tors. eta vs tors. theta energy: -26.232 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 846 Temperature: 1.100000 Total energy: -364.966134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.966134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.076727 (E_RNA) where: Base-Base interactions energy: -242.339 where: short stacking energy: -99.009 Base-Backbone interact. energy: -1.272 local terms energy: -121.756937 where: bonds (distance) C4'-P energy: -22.486 bonds (distance) P-C4' energy: -25.521 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -18.244 tors. eta vs tors. theta energy: -24.593 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 846 Temperature: 1.150000 Total energy: -351.561922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.561922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.608637 (E_RNA) where: Base-Base interactions energy: -254.860 where: short stacking energy: -99.133 Base-Backbone interact. energy: 4.936 local terms energy: -101.684843 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -16.009 flat angles P-C4'-P energy: -14.474 tors. eta vs tors. theta energy: -22.666 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 846 Temperature: 1.200000 Total energy: -335.525510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.525510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.836839 (E_RNA) where: Base-Base interactions energy: -231.528 where: short stacking energy: -93.672 Base-Backbone interact. energy: 1.026 local terms energy: -105.335025 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -13.103 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -22.092 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 846 Temperature: 1.250000 Total energy: -317.262018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.262018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.290855 (E_RNA) where: Base-Base interactions energy: -222.959 where: short stacking energy: -86.822 Base-Backbone interact. energy: -0.749 local terms energy: -93.999939 where: bonds (distance) C4'-P energy: -17.274 bonds (distance) P-C4' energy: -28.714 flat angles C4'-P-C4' energy: -17.750 flat angles P-C4'-P energy: -11.255 tors. eta vs tors. theta energy: -19.008 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 846 Temperature: 1.300000 Total energy: -312.302039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.302039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.719231 (E_RNA) where: Base-Base interactions energy: -214.010 where: short stacking energy: -75.440 Base-Backbone interact. energy: -0.333 local terms energy: -98.376929 where: bonds (distance) C4'-P energy: -21.264 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -25.211 flat angles P-C4'-P energy: -14.691 tors. eta vs tors. theta energy: -15.240 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 846 Temperature: 1.350000 Total energy: -266.424819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.424819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.911098 (E_RNA) where: Base-Base interactions energy: -185.684 where: short stacking energy: -78.192 Base-Backbone interact. energy: 0.705 local terms energy: -89.932526 where: bonds (distance) C4'-P energy: -17.075 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -18.589 flat angles P-C4'-P energy: -16.465 tors. eta vs tors. theta energy: -12.529 Dist. restrs. and SS energy: 8.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 847 Temperature: 0.900000 Total energy: -409.917370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.917370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.060083 (E_RNA) where: Base-Base interactions energy: -285.228 where: short stacking energy: -120.110 Base-Backbone interact. energy: -1.517 local terms energy: -123.314821 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -26.666 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 847 Temperature: 0.950000 Total energy: -356.126958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.126958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.472064 (E_RNA) where: Base-Base interactions energy: -250.862 where: short stacking energy: -95.927 Base-Backbone interact. energy: 0.032 local terms energy: -105.897394 where: bonds (distance) C4'-P energy: -25.376 bonds (distance) P-C4' energy: -17.709 flat angles C4'-P-C4' energy: -19.083 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -23.357 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 847 Temperature: 1.000000 Total energy: -387.324465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.324465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.394636 (E_RNA) where: Base-Base interactions energy: -264.302 where: short stacking energy: -104.812 Base-Backbone interact. energy: 0.568 local terms energy: -124.037373 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -29.421 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -15.303 tors. eta vs tors. theta energy: -27.145 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 847 Temperature: 1.050000 Total energy: -376.277138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.277138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.342042 (E_RNA) where: Base-Base interactions energy: -257.274 where: short stacking energy: -112.449 Base-Backbone interact. energy: -0.179 local terms energy: -119.283751 where: bonds (distance) C4'-P energy: -22.717 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -23.990 flat angles P-C4'-P energy: -18.275 tors. eta vs tors. theta energy: -28.449 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 847 Temperature: 1.100000 Total energy: -355.819495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.819495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.162127 (E_RNA) where: Base-Base interactions energy: -248.359 where: short stacking energy: -103.931 Base-Backbone interact. energy: -0.801 local terms energy: -107.224894 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -20.523 flat angles C4'-P-C4' energy: -18.080 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -22.582 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 847 Temperature: 1.150000 Total energy: -346.794124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.794124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.978252 (E_RNA) where: Base-Base interactions energy: -240.367 where: short stacking energy: -101.152 Base-Backbone interact. energy: -0.922 local terms energy: -105.689815 where: bonds (distance) C4'-P energy: -17.706 bonds (distance) P-C4' energy: -24.334 flat angles C4'-P-C4' energy: -23.119 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -21.163 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 847 Temperature: 1.200000 Total energy: -328.254498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.254498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.424753 (E_RNA) where: Base-Base interactions energy: -230.081 where: short stacking energy: -90.612 Base-Backbone interact. energy: -1.758 local terms energy: -96.585467 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -21.957 flat angles P-C4'-P energy: -15.716 tors. eta vs tors. theta energy: -11.105 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 847 Temperature: 1.250000 Total energy: -314.481526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.481526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.660013 (E_RNA) where: Base-Base interactions energy: -211.918 where: short stacking energy: -78.792 Base-Backbone interact. energy: -1.800 local terms energy: -100.942005 where: bonds (distance) C4'-P energy: -16.568 bonds (distance) P-C4' energy: -21.666 flat angles C4'-P-C4' energy: -23.432 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -20.647 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 847 Temperature: 1.300000 Total energy: -306.752059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.752059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.175167 (E_RNA) where: Base-Base interactions energy: -211.995 where: short stacking energy: -94.597 Base-Backbone interact. energy: -0.400 local terms energy: -94.780482 where: bonds (distance) C4'-P energy: -17.993 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -25.560 flat angles P-C4'-P energy: -9.271 tors. eta vs tors. theta energy: -17.865 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 847 Temperature: 1.350000 Total energy: -271.568174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.568174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.046216 (E_RNA) where: Base-Base interactions energy: -192.638 where: short stacking energy: -72.911 Base-Backbone interact. energy: 0.153 local terms energy: -85.561458 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -19.897 flat angles C4'-P-C4' energy: -17.554 flat angles P-C4'-P energy: -15.583 tors. eta vs tors. theta energy: -10.227 Dist. restrs. and SS energy: 6.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 848 Temperature: 0.900000 Total energy: -414.920285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.920285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.136188 (E_RNA) where: Base-Base interactions energy: -293.401 where: short stacking energy: -125.602 Base-Backbone interact. energy: -1.776 local terms energy: -119.959905 where: bonds (distance) C4'-P energy: -23.211 bonds (distance) P-C4' energy: -21.744 flat angles C4'-P-C4' energy: -25.348 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -30.372 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 848 Temperature: 0.950000 Total energy: -364.027987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.027987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.243336 (E_RNA) where: Base-Base interactions energy: -244.097 where: short stacking energy: -100.148 Base-Backbone interact. energy: -0.884 local terms energy: -119.262517 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -29.718 flat angles C4'-P-C4' energy: -24.198 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -22.404 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 848 Temperature: 1.000000 Total energy: -368.131351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.131351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.485143 (E_RNA) where: Base-Base interactions energy: -249.629 where: short stacking energy: -117.221 Base-Backbone interact. energy: 0.882 local terms energy: -119.765988 where: bonds (distance) C4'-P energy: -20.970 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -26.047 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -27.627 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 848 Temperature: 1.050000 Total energy: -357.639421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.639421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.768510 (E_RNA) where: Base-Base interactions energy: -251.580 where: short stacking energy: -104.754 Base-Backbone interact. energy: -1.680 local terms energy: -104.965703 where: bonds (distance) C4'-P energy: -15.670 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -25.392 flat angles P-C4'-P energy: -18.072 tors. eta vs tors. theta energy: -21.084 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 848 Temperature: 1.100000 Total energy: -355.511571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.511571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.536179 (E_RNA) where: Base-Base interactions energy: -247.681 where: short stacking energy: -101.130 Base-Backbone interact. energy: 0.976 local terms energy: -108.830814 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -11.642 tors. eta vs tors. theta energy: -20.997 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 848 Temperature: 1.150000 Total energy: -358.341443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.341443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.647651 (E_RNA) where: Base-Base interactions energy: -250.207 where: short stacking energy: -106.203 Base-Backbone interact. energy: 2.220 local terms energy: -110.660760 where: bonds (distance) C4'-P energy: -18.858 bonds (distance) P-C4' energy: -25.527 flat angles C4'-P-C4' energy: -25.435 flat angles P-C4'-P energy: -15.551 tors. eta vs tors. theta energy: -25.290 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 848 Temperature: 1.200000 Total energy: -361.977722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.977722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.253174 (E_RNA) where: Base-Base interactions energy: -245.508 where: short stacking energy: -89.746 Base-Backbone interact. energy: -2.205 local terms energy: -114.540864 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -22.737 flat angles P-C4'-P energy: -16.721 tors. eta vs tors. theta energy: -23.063 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 848 Temperature: 1.250000 Total energy: -307.763658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.763658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.994244 (E_RNA) where: Base-Base interactions energy: -221.093 where: short stacking energy: -90.199 Base-Backbone interact. energy: 4.525 local terms energy: -91.426984 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -22.732 flat angles C4'-P-C4' energy: -20.439 flat angles P-C4'-P energy: -10.475 tors. eta vs tors. theta energy: -15.421 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 848 Temperature: 1.300000 Total energy: -298.199162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.199162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.783614 (E_RNA) where: Base-Base interactions energy: -201.412 where: short stacking energy: -81.429 Base-Backbone interact. energy: -1.393 local terms energy: -96.978792 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -17.982 flat angles P-C4'-P energy: -11.226 tors. eta vs tors. theta energy: -19.739 Dist. restrs. and SS energy: 1.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 848 Temperature: 1.350000 Total energy: -277.660413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.660413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.639552 (E_RNA) where: Base-Base interactions energy: -191.378 where: short stacking energy: -83.227 Base-Backbone interact. energy: 4.469 local terms energy: -99.730599 where: bonds (distance) C4'-P energy: -24.998 bonds (distance) P-C4' energy: -30.731 flat angles C4'-P-C4' energy: -17.610 flat angles P-C4'-P energy: -17.158 tors. eta vs tors. theta energy: -9.234 Dist. restrs. and SS energy: 8.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 849 Temperature: 0.900000 Total energy: -411.258640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.258640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.522667 (E_RNA) where: Base-Base interactions energy: -281.950 where: short stacking energy: -121.248 Base-Backbone interact. energy: -1.181 local terms energy: -128.391359 where: bonds (distance) C4'-P energy: -28.070 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -14.418 tors. eta vs tors. theta energy: -29.280 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 849 Temperature: 0.950000 Total energy: -383.688780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.688780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.800539 (E_RNA) where: Base-Base interactions energy: -255.395 where: short stacking energy: -111.686 Base-Backbone interact. energy: -1.278 local terms energy: -127.127848 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -26.486 flat angles P-C4'-P energy: -21.867 tors. eta vs tors. theta energy: -27.105 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 849 Temperature: 1.000000 Total energy: -374.038370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.038370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.117103 (E_RNA) where: Base-Base interactions energy: -260.595 where: short stacking energy: -97.885 Base-Backbone interact. energy: -1.504 local terms energy: -112.018452 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -23.509 flat angles C4'-P-C4' energy: -27.605 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -19.331 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 849 Temperature: 1.050000 Total energy: -354.797572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.797572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.111118 (E_RNA) where: Base-Base interactions energy: -240.788 where: short stacking energy: -106.474 Base-Backbone interact. energy: -0.558 local terms energy: -113.764962 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -23.972 flat angles P-C4'-P energy: -15.435 tors. eta vs tors. theta energy: -21.141 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 849 Temperature: 1.100000 Total energy: -354.666697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.666697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.853781 (E_RNA) where: Base-Base interactions energy: -237.597 where: short stacking energy: -102.831 Base-Backbone interact. energy: -1.776 local terms energy: -115.480693 where: bonds (distance) C4'-P energy: -19.267 bonds (distance) P-C4' energy: -30.677 flat angles C4'-P-C4' energy: -25.590 flat angles P-C4'-P energy: -14.825 tors. eta vs tors. theta energy: -25.121 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 849 Temperature: 1.150000 Total energy: -373.410903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.410903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.780380 (E_RNA) where: Base-Base interactions energy: -262.120 where: short stacking energy: -98.598 Base-Backbone interact. energy: -0.757 local terms energy: -110.903650 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -24.672 flat angles C4'-P-C4' energy: -21.123 flat angles P-C4'-P energy: -16.898 tors. eta vs tors. theta energy: -21.397 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 849 Temperature: 1.200000 Total energy: -350.890955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.890955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.027626 (E_RNA) where: Base-Base interactions energy: -245.065 where: short stacking energy: -105.934 Base-Backbone interact. energy: -0.573 local terms energy: -105.629154 where: bonds (distance) C4'-P energy: -21.762 bonds (distance) P-C4' energy: -19.588 flat angles C4'-P-C4' energy: -17.720 flat angles P-C4'-P energy: -18.247 tors. eta vs tors. theta energy: -28.312 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 849 Temperature: 1.250000 Total energy: -328.244468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.244468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.926971 (E_RNA) where: Base-Base interactions energy: -220.995 where: short stacking energy: -91.021 Base-Backbone interact. energy: -1.701 local terms energy: -106.230740 where: bonds (distance) C4'-P energy: -15.903 bonds (distance) P-C4' energy: -22.377 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -14.796 tors. eta vs tors. theta energy: -24.272 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 849 Temperature: 1.300000 Total energy: -298.899794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.899794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.516340 (E_RNA) where: Base-Base interactions energy: -222.550 where: short stacking energy: -85.771 Base-Backbone interact. energy: 2.652 local terms energy: -80.214154 where: bonds (distance) C4'-P energy: -17.094 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -17.715 flat angles P-C4'-P energy: -8.418 tors. eta vs tors. theta energy: -12.962 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.596 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 849 Temperature: 1.350000 Total energy: -283.446163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.446163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.636477 (E_RNA) where: Base-Base interactions energy: -190.837 where: short stacking energy: -79.021 Base-Backbone interact. energy: 0.645 local terms energy: -100.444411 where: bonds (distance) C4'-P energy: -23.153 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -8.788 tors. eta vs tors. theta energy: -16.939 Dist. restrs. and SS energy: 7.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 850 Temperature: 0.900000 Total energy: -415.804530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.804530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.001787 (E_RNA) where: Base-Base interactions energy: -289.993 where: short stacking energy: -122.165 Base-Backbone interact. energy: -1.695 local terms energy: -124.314179 where: bonds (distance) C4'-P energy: -22.105 bonds (distance) P-C4' energy: -29.807 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -15.924 tors. eta vs tors. theta energy: -28.694 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 850 Temperature: 0.950000 Total energy: -365.163499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.163499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.168253 (E_RNA) where: Base-Base interactions energy: -251.697 where: short stacking energy: -107.480 Base-Backbone interact. energy: 1.238 local terms energy: -115.483372 where: bonds (distance) C4'-P energy: -22.362 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -23.653 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -23.226 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.774 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 850 Temperature: 1.000000 Total energy: -360.718574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.718574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.873403 (E_RNA) where: Base-Base interactions energy: -251.637 where: short stacking energy: -98.798 Base-Backbone interact. energy: -1.098 local terms energy: -108.138472 where: bonds (distance) C4'-P energy: -14.827 bonds (distance) P-C4' energy: -27.323 flat angles C4'-P-C4' energy: -21.849 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -23.802 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 850 Temperature: 1.050000 Total energy: -353.129413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.129413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.160480 (E_RNA) where: Base-Base interactions energy: -234.446 where: short stacking energy: -92.161 Base-Backbone interact. energy: -0.731 local terms energy: -117.983865 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -27.373 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -18.081 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 850 Temperature: 1.100000 Total energy: -371.565195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.565195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.612683 (E_RNA) where: Base-Base interactions energy: -270.769 where: short stacking energy: -107.440 Base-Backbone interact. energy: -1.813 local terms energy: -99.030704 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -20.543 flat angles C4'-P-C4' energy: -19.494 flat angles P-C4'-P energy: -10.342 tors. eta vs tors. theta energy: -24.220 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 850 Temperature: 1.150000 Total energy: -352.840408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.840408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.934829 (E_RNA) where: Base-Base interactions energy: -237.321 where: short stacking energy: -95.715 Base-Backbone interact. energy: 0.083 local terms energy: -115.696537 where: bonds (distance) C4'-P energy: -24.543 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -27.031 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -22.109 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 850 Temperature: 1.200000 Total energy: -328.991382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.991382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.535177 (E_RNA) where: Base-Base interactions energy: -225.688 where: short stacking energy: -94.758 Base-Backbone interact. energy: -1.320 local terms energy: -102.527505 where: bonds (distance) C4'-P energy: -24.134 bonds (distance) P-C4' energy: -14.274 flat angles C4'-P-C4' energy: -28.365 flat angles P-C4'-P energy: -10.243 tors. eta vs tors. theta energy: -25.512 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 850 Temperature: 1.250000 Total energy: -332.888224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.888224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.946622 (E_RNA) where: Base-Base interactions energy: -234.335 where: short stacking energy: -91.341 Base-Backbone interact. energy: 1.627 local terms energy: -101.856224 where: bonds (distance) C4'-P energy: -15.432 bonds (distance) P-C4' energy: -21.525 flat angles C4'-P-C4' energy: -25.084 flat angles P-C4'-P energy: -15.908 tors. eta vs tors. theta energy: -23.907 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.617 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 850 Temperature: 1.300000 Total energy: -286.770424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.770424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.920098 (E_RNA) where: Base-Base interactions energy: -190.024 where: short stacking energy: -77.131 Base-Backbone interact. energy: -1.487 local terms energy: -100.409637 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -23.484 flat angles P-C4'-P energy: -17.093 tors. eta vs tors. theta energy: -13.037 Dist. restrs. and SS energy: 5.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 850 Temperature: 1.350000 Total energy: -272.672947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.672947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.131285 (E_RNA) where: Base-Base interactions energy: -195.574 where: short stacking energy: -84.453 Base-Backbone interact. energy: 2.954 local terms energy: -81.026955 where: bonds (distance) C4'-P energy: -18.650 bonds (distance) P-C4' energy: -20.875 flat angles C4'-P-C4' energy: -17.906 flat angles P-C4'-P energy: -5.452 tors. eta vs tors. theta energy: -18.144 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 851 Temperature: 0.900000 Total energy: -408.614346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.614346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.678053 (E_RNA) where: Base-Base interactions energy: -291.751 where: short stacking energy: -123.899 Base-Backbone interact. energy: -2.532 local terms energy: -114.395061 where: bonds (distance) C4'-P energy: -22.887 bonds (distance) P-C4' energy: -20.825 flat angles C4'-P-C4' energy: -25.598 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: -28.114 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 851 Temperature: 0.950000 Total energy: -381.358012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.358012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.523705 (E_RNA) where: Base-Base interactions energy: -266.171 where: short stacking energy: -110.242 Base-Backbone interact. energy: -0.339 local terms energy: -115.013424 where: bonds (distance) C4'-P energy: -23.675 bonds (distance) P-C4' energy: -28.999 flat angles C4'-P-C4' energy: -21.494 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -22.501 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 851 Temperature: 1.000000 Total energy: -377.833245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.833245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.926700 (E_RNA) where: Base-Base interactions energy: -259.416 where: short stacking energy: -111.904 Base-Backbone interact. energy: 1.945 local terms energy: -120.455906 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -29.360 flat angles C4'-P-C4' energy: -24.795 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -26.770 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 851 Temperature: 1.050000 Total energy: -382.270711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.270711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.512708 (E_RNA) where: Base-Base interactions energy: -271.636 where: short stacking energy: -115.315 Base-Backbone interact. energy: -0.990 local terms energy: -109.886580 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -23.106 flat angles C4'-P-C4' energy: -25.541 flat angles P-C4'-P energy: -11.016 tors. eta vs tors. theta energy: -24.278 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 851 Temperature: 1.100000 Total energy: -352.357696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.357696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.716143 (E_RNA) where: Base-Base interactions energy: -243.724 where: short stacking energy: -100.644 Base-Backbone interact. energy: -0.621 local terms energy: -108.370467 where: bonds (distance) C4'-P energy: -14.046 bonds (distance) P-C4' energy: -28.998 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -17.534 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 851 Temperature: 1.150000 Total energy: -342.229019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.229019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.306862 (E_RNA) where: Base-Base interactions energy: -231.981 where: short stacking energy: -93.168 Base-Backbone interact. energy: -1.025 local terms energy: -109.300479 where: bonds (distance) C4'-P energy: -20.121 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -20.287 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -21.212 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 851 Temperature: 1.200000 Total energy: -357.248265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.248265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.351877 (E_RNA) where: Base-Base interactions energy: -252.395 where: short stacking energy: -99.234 Base-Backbone interact. energy: -1.169 local terms energy: -103.788207 where: bonds (distance) C4'-P energy: -22.166 bonds (distance) P-C4' energy: -22.599 flat angles C4'-P-C4' energy: -22.090 flat angles P-C4'-P energy: -11.679 tors. eta vs tors. theta energy: -25.254 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 851 Temperature: 1.250000 Total energy: -301.743807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.743807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.968686 (E_RNA) where: Base-Base interactions energy: -203.934 where: short stacking energy: -81.882 Base-Backbone interact. energy: -0.297 local terms energy: -104.737433 where: bonds (distance) C4'-P energy: -22.271 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -22.565 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: -14.955 Dist. restrs. and SS energy: 7.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 851 Temperature: 1.300000 Total energy: -320.531320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.531320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.047576 (E_RNA) where: Base-Base interactions energy: -223.906 where: short stacking energy: -91.655 Base-Backbone interact. energy: -0.577 local terms energy: -96.564091 where: bonds (distance) C4'-P energy: -22.795 bonds (distance) P-C4' energy: -19.319 flat angles C4'-P-C4' energy: -19.354 flat angles P-C4'-P energy: -16.408 tors. eta vs tors. theta energy: -18.689 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 851 Temperature: 1.350000 Total energy: -302.055172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.055172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.416572 (E_RNA) where: Base-Base interactions energy: -211.876 where: short stacking energy: -84.005 Base-Backbone interact. energy: 1.502 local terms energy: -92.042832 where: bonds (distance) C4'-P energy: -22.125 bonds (distance) P-C4' energy: -26.243 flat angles C4'-P-C4' energy: -23.006 flat angles P-C4'-P energy: -4.533 tors. eta vs tors. theta energy: -16.136 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 852 Temperature: 0.900000 Total energy: -415.136758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.136758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.248235 (E_RNA) where: Base-Base interactions energy: -284.428 where: short stacking energy: -123.239 Base-Backbone interact. energy: 0.481 local terms energy: -131.301326 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -24.934 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 852 Temperature: 0.950000 Total energy: -374.888365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.888365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.916532 (E_RNA) where: Base-Base interactions energy: -260.510 where: short stacking energy: -103.096 Base-Backbone interact. energy: -1.157 local terms energy: -113.249479 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -22.771 flat angles P-C4'-P energy: -17.097 tors. eta vs tors. theta energy: -25.476 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 852 Temperature: 1.000000 Total energy: -401.996614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.996614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.080132 (E_RNA) where: Base-Base interactions energy: -288.267 where: short stacking energy: -114.581 Base-Backbone interact. energy: 1.256 local terms energy: -115.068905 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -23.947 flat angles C4'-P-C4' energy: -25.866 flat angles P-C4'-P energy: -16.350 tors. eta vs tors. theta energy: -24.090 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 852 Temperature: 1.050000 Total energy: -361.696970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.696970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.821557 (E_RNA) where: Base-Base interactions energy: -245.216 where: short stacking energy: -112.896 Base-Backbone interact. energy: -0.108 local terms energy: -116.497432 where: bonds (distance) C4'-P energy: -24.792 bonds (distance) P-C4' energy: -24.234 flat angles C4'-P-C4' energy: -24.499 flat angles P-C4'-P energy: -15.512 tors. eta vs tors. theta energy: -27.461 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 852 Temperature: 1.100000 Total energy: -346.535375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.535375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.557648 (E_RNA) where: Base-Base interactions energy: -235.584 where: short stacking energy: -98.262 Base-Backbone interact. energy: 1.739 local terms energy: -112.712451 where: bonds (distance) C4'-P energy: -19.634 bonds (distance) P-C4' energy: -29.562 flat angles C4'-P-C4' energy: -23.707 flat angles P-C4'-P energy: -17.465 tors. eta vs tors. theta energy: -22.344 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 852 Temperature: 1.150000 Total energy: -355.807583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.807583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.813779 (E_RNA) where: Base-Base interactions energy: -236.125 where: short stacking energy: -103.028 Base-Backbone interact. energy: 0.036 local terms energy: -119.724930 where: bonds (distance) C4'-P energy: -21.139 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -25.986 flat angles P-C4'-P energy: -18.232 tors. eta vs tors. theta energy: -27.163 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 852 Temperature: 1.200000 Total energy: -292.639856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.639856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.095207 (E_RNA) where: Base-Base interactions energy: -200.398 where: short stacking energy: -79.579 Base-Backbone interact. energy: 0.205 local terms energy: -98.902541 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -19.331 flat angles C4'-P-C4' energy: -20.629 flat angles P-C4'-P energy: -18.232 tors. eta vs tors. theta energy: -17.440 Dist. restrs. and SS energy: 6.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 852 Temperature: 1.250000 Total energy: -351.164276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.164276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.334459 (E_RNA) where: Base-Base interactions energy: -261.787 where: short stacking energy: -104.303 Base-Backbone interact. energy: -0.271 local terms energy: -89.276217 where: bonds (distance) C4'-P energy: -17.225 bonds (distance) P-C4' energy: -16.007 flat angles C4'-P-C4' energy: -20.025 flat angles P-C4'-P energy: -14.213 tors. eta vs tors. theta energy: -21.807 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 852 Temperature: 1.300000 Total energy: -299.860585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.860585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.230438 (E_RNA) where: Base-Base interactions energy: -211.107 where: short stacking energy: -82.876 Base-Backbone interact. energy: -1.317 local terms energy: -89.865315 where: bonds (distance) C4'-P energy: -19.658 bonds (distance) P-C4' energy: -22.047 flat angles C4'-P-C4' energy: -20.473 flat angles P-C4'-P energy: -13.276 tors. eta vs tors. theta energy: -14.412 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.059 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 852 Temperature: 1.350000 Total energy: -312.209892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.209892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.356053 (E_RNA) where: Base-Base interactions energy: -217.476 where: short stacking energy: -84.430 Base-Backbone interact. energy: -0.582 local terms energy: -94.456863 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -29.009 flat angles C4'-P-C4' energy: -14.389 flat angles P-C4'-P energy: -16.149 tors. eta vs tors. theta energy: -12.372 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 853 Temperature: 0.900000 Total energy: -421.873042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.873042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.881555 (E_RNA) where: Base-Base interactions energy: -290.568 where: short stacking energy: -124.500 Base-Backbone interact. energy: -1.520 local terms energy: -129.792719 where: bonds (distance) C4'-P energy: -26.241 bonds (distance) P-C4' energy: -28.714 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: -31.159 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 853 Temperature: 0.950000 Total energy: -400.438794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.438794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.692083 (E_RNA) where: Base-Base interactions energy: -276.270 where: short stacking energy: -105.114 Base-Backbone interact. energy: -1.808 local terms energy: -122.614149 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -23.289 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -28.189 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 853 Temperature: 1.000000 Total energy: -371.822305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.822305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.128872 (E_RNA) where: Base-Base interactions energy: -257.198 where: short stacking energy: -96.463 Base-Backbone interact. energy: -0.511 local terms energy: -114.420099 where: bonds (distance) C4'-P energy: -21.463 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -16.937 tors. eta vs tors. theta energy: -18.195 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 853 Temperature: 1.050000 Total energy: -344.558763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.558763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.652190 (E_RNA) where: Base-Base interactions energy: -241.428 where: short stacking energy: -106.266 Base-Backbone interact. energy: 0.999 local terms energy: -104.222930 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -20.602 flat angles C4'-P-C4' energy: -24.599 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: -19.375 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 853 Temperature: 1.100000 Total energy: -357.278545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.278545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.334630 (E_RNA) where: Base-Base interactions energy: -240.718 where: short stacking energy: -104.374 Base-Backbone interact. energy: -0.494 local terms energy: -116.228692 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -22.775 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -25.564 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 853 Temperature: 1.150000 Total energy: -345.272798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.272798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.318877 (E_RNA) where: Base-Base interactions energy: -249.761 where: short stacking energy: -98.880 Base-Backbone interact. energy: 1.509 local terms energy: -97.066924 where: bonds (distance) C4'-P energy: -19.560 bonds (distance) P-C4' energy: -16.633 flat angles C4'-P-C4' energy: -23.794 flat angles P-C4'-P energy: -15.181 tors. eta vs tors. theta energy: -21.899 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 853 Temperature: 1.200000 Total energy: -290.434925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.434925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.861126 (E_RNA) where: Base-Base interactions energy: -209.597 where: short stacking energy: -81.290 Base-Backbone interact. energy: 1.702 local terms energy: -87.965760 where: bonds (distance) C4'-P energy: -25.305 bonds (distance) P-C4' energy: -20.085 flat angles C4'-P-C4' energy: -21.432 flat angles P-C4'-P energy: -10.942 tors. eta vs tors. theta energy: -10.201 Dist. restrs. and SS energy: 5.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 853 Temperature: 1.250000 Total energy: -337.822204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.822204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.132196 (E_RNA) where: Base-Base interactions energy: -234.709 where: short stacking energy: -95.238 Base-Backbone interact. energy: -1.945 local terms energy: -101.478115 where: bonds (distance) C4'-P energy: -13.953 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -8.668 tors. eta vs tors. theta energy: -21.010 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 853 Temperature: 1.300000 Total energy: -312.920788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.920788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.052293 (E_RNA) where: Base-Base interactions energy: -226.858 where: short stacking energy: -84.836 Base-Backbone interact. energy: 1.218 local terms energy: -89.403458 where: bonds (distance) C4'-P energy: -20.340 bonds (distance) P-C4' energy: -16.907 flat angles C4'-P-C4' energy: -25.931 flat angles P-C4'-P energy: -8.533 tors. eta vs tors. theta energy: -17.692 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.991 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 853 Temperature: 1.350000 Total energy: -291.127989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.127989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.396464 (E_RNA) where: Base-Base interactions energy: -213.043 where: short stacking energy: -75.082 Base-Backbone interact. energy: -1.386 local terms energy: -76.967098 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -13.783 flat angles C4'-P-C4' energy: -21.610 flat angles P-C4'-P energy: -10.730 tors. eta vs tors. theta energy: -6.972 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 854 Temperature: 0.900000 Total energy: -405.305716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.305716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.412044 (E_RNA) where: Base-Base interactions energy: -295.443 where: short stacking energy: -126.992 Base-Backbone interact. energy: -1.777 local terms energy: -108.191867 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -18.158 flat angles C4'-P-C4' energy: -23.774 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -26.912 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 854 Temperature: 0.950000 Total energy: -420.517039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.517039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.602977 (E_RNA) where: Base-Base interactions energy: -295.509 where: short stacking energy: -130.362 Base-Backbone interact. energy: -2.521 local terms energy: -122.572834 where: bonds (distance) C4'-P energy: -25.889 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -25.697 flat angles P-C4'-P energy: -14.251 tors. eta vs tors. theta energy: -32.507 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 854 Temperature: 1.000000 Total energy: -386.048555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.048555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.299521 (E_RNA) where: Base-Base interactions energy: -267.638 where: short stacking energy: -113.175 Base-Backbone interact. energy: -1.002 local terms energy: -117.659841 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -28.809 flat angles C4'-P-C4' energy: -26.219 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -21.241 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 854 Temperature: 1.050000 Total energy: -329.298025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.298025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.512398 (E_RNA) where: Base-Base interactions energy: -227.336 where: short stacking energy: -92.393 Base-Backbone interact. energy: 1.326 local terms energy: -103.501987 where: bonds (distance) C4'-P energy: -29.221 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -17.243 flat angles P-C4'-P energy: -16.782 tors. eta vs tors. theta energy: -16.213 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 854 Temperature: 1.100000 Total energy: -348.280718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.280718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.443529 (E_RNA) where: Base-Base interactions energy: -230.454 where: short stacking energy: -97.112 Base-Backbone interact. energy: -0.505 local terms energy: -117.590414 where: bonds (distance) C4'-P energy: -24.117 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -22.771 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -25.241 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 854 Temperature: 1.150000 Total energy: -339.642585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.642585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.846963 (E_RNA) where: Base-Base interactions energy: -224.270 where: short stacking energy: -85.363 Base-Backbone interact. energy: -1.209 local terms energy: -114.367985 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -27.015 flat angles P-C4'-P energy: -13.436 tors. eta vs tors. theta energy: -21.362 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 854 Temperature: 1.200000 Total energy: -347.134173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.134173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.249839 (E_RNA) where: Base-Base interactions energy: -248.522 where: short stacking energy: -94.657 Base-Backbone interact. energy: -1.396 local terms energy: -97.332264 where: bonds (distance) C4'-P energy: -16.769 bonds (distance) P-C4' energy: -22.568 flat angles C4'-P-C4' energy: -19.692 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -15.850 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 854 Temperature: 1.250000 Total energy: -287.426565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.426565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.880339 (E_RNA) where: Base-Base interactions energy: -199.325 where: short stacking energy: -72.792 Base-Backbone interact. energy: -0.750 local terms energy: -92.805364 where: bonds (distance) C4'-P energy: -23.483 bonds (distance) P-C4' energy: -17.306 flat angles C4'-P-C4' energy: -20.725 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -12.395 Dist. restrs. and SS energy: 5.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 854 Temperature: 1.300000 Total energy: -287.029347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.029347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.704569 (E_RNA) where: Base-Base interactions energy: -206.465 where: short stacking energy: -77.510 Base-Backbone interact. energy: -0.948 local terms energy: -80.292464 where: bonds (distance) C4'-P energy: -17.837 bonds (distance) P-C4' energy: -22.821 flat angles C4'-P-C4' energy: -24.371 flat angles P-C4'-P energy: -8.876 tors. eta vs tors. theta energy: -6.388 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 854 Temperature: 1.350000 Total energy: -286.892565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.892565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.422037 (E_RNA) where: Base-Base interactions energy: -194.360 where: short stacking energy: -73.735 Base-Backbone interact. energy: -0.213 local terms energy: -94.016046 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -18.103 flat angles C4'-P-C4' energy: -22.079 flat angles P-C4'-P energy: -16.423 tors. eta vs tors. theta energy: -15.834 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.167 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 855 Temperature: 0.900000 Total energy: -406.351842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.351842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.433535 (E_RNA) where: Base-Base interactions energy: -285.625 where: short stacking energy: -112.335 Base-Backbone interact. energy: -1.642 local terms energy: -119.166699 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -16.087 tors. eta vs tors. theta energy: -23.873 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 855 Temperature: 0.950000 Total energy: -409.611022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.611022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.642214 (E_RNA) where: Base-Base interactions energy: -290.899 where: short stacking energy: -123.788 Base-Backbone interact. energy: -2.020 local terms energy: -116.723225 where: bonds (distance) C4'-P energy: -20.572 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -18.510 tors. eta vs tors. theta energy: -29.176 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 855 Temperature: 1.000000 Total energy: -368.763674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.763674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.769786 (E_RNA) where: Base-Base interactions energy: -268.805 where: short stacking energy: -106.142 Base-Backbone interact. energy: -1.481 local terms energy: -99.355443 where: bonds (distance) C4'-P energy: -18.636 bonds (distance) P-C4' energy: -22.652 flat angles C4'-P-C4' energy: -21.031 flat angles P-C4'-P energy: -17.897 tors. eta vs tors. theta energy: -19.139 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.872 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 855 Temperature: 1.050000 Total energy: -353.656023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.656023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.927016 (E_RNA) where: Base-Base interactions energy: -233.168 where: short stacking energy: -95.558 Base-Backbone interact. energy: -0.347 local terms energy: -120.411829 where: bonds (distance) C4'-P energy: -23.364 bonds (distance) P-C4' energy: -27.323 flat angles C4'-P-C4' energy: -26.995 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -22.709 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 855 Temperature: 1.100000 Total energy: -328.305157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.305157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.609362 (E_RNA) where: Base-Base interactions energy: -243.737 where: short stacking energy: -89.460 Base-Backbone interact. energy: 0.371 local terms energy: -85.243053 where: bonds (distance) C4'-P energy: -21.365 bonds (distance) P-C4' energy: -18.212 flat angles C4'-P-C4' energy: -22.079 flat angles P-C4'-P energy: -9.984 tors. eta vs tors. theta energy: -13.603 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 855 Temperature: 1.150000 Total energy: -344.461915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.461915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.078317 (E_RNA) where: Base-Base interactions energy: -240.569 where: short stacking energy: -96.357 Base-Backbone interact. energy: 0.646 local terms energy: -105.155666 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -21.112 flat angles C4'-P-C4' energy: -24.663 flat angles P-C4'-P energy: -15.066 tors. eta vs tors. theta energy: -22.071 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 855 Temperature: 1.200000 Total energy: -347.489098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.489098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.633984 (E_RNA) where: Base-Base interactions energy: -234.641 where: short stacking energy: -95.089 Base-Backbone interact. energy: -0.197 local terms energy: -112.796119 where: bonds (distance) C4'-P energy: -23.168 bonds (distance) P-C4' energy: -20.868 flat angles C4'-P-C4' energy: -26.627 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -20.770 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 855 Temperature: 1.250000 Total energy: -298.851613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.851613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.515221 (E_RNA) where: Base-Base interactions energy: -216.458 where: short stacking energy: -78.968 Base-Backbone interact. energy: -2.279 local terms energy: -80.777568 where: bonds (distance) C4'-P energy: -19.055 bonds (distance) P-C4' energy: -14.618 flat angles C4'-P-C4' energy: -23.067 flat angles P-C4'-P energy: -11.522 tors. eta vs tors. theta energy: -12.515 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 855 Temperature: 1.300000 Total energy: -282.959887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.959887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.639547 (E_RNA) where: Base-Base interactions energy: -201.535 where: short stacking energy: -74.400 Base-Backbone interact. energy: -0.399 local terms energy: -85.705951 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -16.053 flat angles C4'-P-C4' energy: -23.062 flat angles P-C4'-P energy: -13.272 tors. eta vs tors. theta energy: -10.425 Dist. restrs. and SS energy: 4.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 855 Temperature: 1.350000 Total energy: -268.106845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.106845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.357483 (E_RNA) where: Base-Base interactions energy: -189.408 where: short stacking energy: -77.175 Base-Backbone interact. energy: -0.952 local terms energy: -78.782539 where: bonds (distance) C4'-P energy: -18.641 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -20.718 flat angles P-C4'-P energy: -10.494 tors. eta vs tors. theta energy: -5.655 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.785 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 856 Temperature: 0.900000 Total energy: -398.500667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.500667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.603392 (E_RNA) where: Base-Base interactions energy: -278.884 where: short stacking energy: -110.741 Base-Backbone interact. energy: -2.303 local terms energy: -117.416234 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -26.451 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -25.485 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 856 Temperature: 0.950000 Total energy: -418.998526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.998526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.056357 (E_RNA) where: Base-Base interactions energy: -287.590 where: short stacking energy: -112.284 Base-Backbone interact. energy: -1.954 local terms energy: -129.512632 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -25.761 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -26.755 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 856 Temperature: 1.000000 Total energy: -358.000394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.000394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.201659 (E_RNA) where: Base-Base interactions energy: -244.336 where: short stacking energy: -102.102 Base-Backbone interact. energy: -0.495 local terms energy: -113.370720 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -23.001 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: -20.630 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 856 Temperature: 1.050000 Total energy: -366.687375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.687375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.737146 (E_RNA) where: Base-Base interactions energy: -250.242 where: short stacking energy: -101.396 Base-Backbone interact. energy: -1.659 local terms energy: -115.107883 where: bonds (distance) C4'-P energy: -25.454 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -24.360 flat angles P-C4'-P energy: -17.644 tors. eta vs tors. theta energy: -21.114 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 856 Temperature: 1.100000 Total energy: -339.434580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.434580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.473928 (E_RNA) where: Base-Base interactions energy: -245.604 where: short stacking energy: -87.929 Base-Backbone interact. energy: -1.077 local terms energy: -92.793172 where: bonds (distance) C4'-P energy: -23.210 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -22.991 flat angles P-C4'-P energy: -9.477 tors. eta vs tors. theta energy: -17.821 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 856 Temperature: 1.150000 Total energy: -317.450987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.450987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.568886 (E_RNA) where: Base-Base interactions energy: -222.645 where: short stacking energy: -82.710 Base-Backbone interact. energy: 1.880 local terms energy: -96.803125 where: bonds (distance) C4'-P energy: -17.376 bonds (distance) P-C4' energy: -20.895 flat angles C4'-P-C4' energy: -27.475 flat angles P-C4'-P energy: -12.187 tors. eta vs tors. theta energy: -18.870 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 856 Temperature: 1.200000 Total energy: -361.092207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.092207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.190932 (E_RNA) where: Base-Base interactions energy: -255.578 where: short stacking energy: -107.100 Base-Backbone interact. energy: -0.156 local terms energy: -105.457046 where: bonds (distance) C4'-P energy: -25.798 bonds (distance) P-C4' energy: -22.478 flat angles C4'-P-C4' energy: -23.654 flat angles P-C4'-P energy: -10.002 tors. eta vs tors. theta energy: -23.526 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 856 Temperature: 1.250000 Total energy: -322.132321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.132321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.520712 (E_RNA) where: Base-Base interactions energy: -228.672 where: short stacking energy: -91.469 Base-Backbone interact. energy: -0.958 local terms energy: -93.017633 where: bonds (distance) C4'-P energy: -19.722 bonds (distance) P-C4' energy: -19.995 flat angles C4'-P-C4' energy: -25.668 flat angles P-C4'-P energy: -11.443 tors. eta vs tors. theta energy: -16.190 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 856 Temperature: 1.300000 Total energy: -281.475837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.475837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.694549 (E_RNA) where: Base-Base interactions energy: -194.732 where: short stacking energy: -77.409 Base-Backbone interact. energy: -0.655 local terms energy: -86.307061 where: bonds (distance) C4'-P energy: -18.424 bonds (distance) P-C4' energy: -22.173 flat angles C4'-P-C4' energy: -14.234 flat angles P-C4'-P energy: -16.635 tors. eta vs tors. theta energy: -14.841 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 856 Temperature: 1.350000 Total energy: -287.839386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.839386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.842843 (E_RNA) where: Base-Base interactions energy: -198.195 where: short stacking energy: -75.798 Base-Backbone interact. energy: -0.472 local terms energy: -95.176312 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -24.617 flat angles P-C4'-P energy: -9.766 tors. eta vs tors. theta energy: -15.979 Dist. restrs. and SS energy: 6.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 857 Temperature: 0.900000 Total energy: -394.395193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.395193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.460588 (E_RNA) where: Base-Base interactions energy: -272.787 where: short stacking energy: -109.800 Base-Backbone interact. energy: -3.380 local terms energy: -118.293926 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -22.119 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 857 Temperature: 0.950000 Total energy: -414.650858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.650858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.093119 (E_RNA) where: Base-Base interactions energy: -285.760 where: short stacking energy: -123.541 Base-Backbone interact. energy: -0.477 local terms energy: -128.856348 where: bonds (distance) C4'-P energy: -25.388 bonds (distance) P-C4' energy: -25.153 flat angles C4'-P-C4' energy: -29.314 flat angles P-C4'-P energy: -16.313 tors. eta vs tors. theta energy: -32.688 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 857 Temperature: 1.000000 Total energy: -346.369100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.369100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.543737 (E_RNA) where: Base-Base interactions energy: -226.283 where: short stacking energy: -89.803 Base-Backbone interact. energy: -0.155 local terms energy: -120.138137 where: bonds (distance) C4'-P energy: -25.578 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -24.370 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -26.167 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 857 Temperature: 1.050000 Total energy: -377.210608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.210608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.514359 (E_RNA) where: Base-Base interactions energy: -269.017 where: short stacking energy: -110.899 Base-Backbone interact. energy: -1.037 local terms energy: -107.628370 where: bonds (distance) C4'-P energy: -22.870 bonds (distance) P-C4' energy: -26.763 flat angles C4'-P-C4' energy: -24.265 flat angles P-C4'-P energy: -10.810 tors. eta vs tors. theta energy: -22.920 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 857 Temperature: 1.100000 Total energy: -348.875617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.875617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.919242 (E_RNA) where: Base-Base interactions energy: -245.385 where: short stacking energy: -91.402 Base-Backbone interact. energy: -0.690 local terms energy: -102.844310 where: bonds (distance) C4'-P energy: -19.975 bonds (distance) P-C4' energy: -22.905 flat angles C4'-P-C4' energy: -25.280 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -18.212 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 857 Temperature: 1.150000 Total energy: -343.957929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.957929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.144972 (E_RNA) where: Base-Base interactions energy: -244.487 where: short stacking energy: -114.995 Base-Backbone interact. energy: 0.703 local terms energy: -100.361654 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -20.331 flat angles C4'-P-C4' energy: -17.296 flat angles P-C4'-P energy: -15.392 tors. eta vs tors. theta energy: -22.129 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 857 Temperature: 1.200000 Total energy: -312.928763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.928763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.951386 (E_RNA) where: Base-Base interactions energy: -220.676 where: short stacking energy: -81.704 Base-Backbone interact. energy: -1.565 local terms energy: -90.710669 where: bonds (distance) C4'-P energy: -21.844 bonds (distance) P-C4' energy: -20.141 flat angles C4'-P-C4' energy: -18.982 flat angles P-C4'-P energy: -13.141 tors. eta vs tors. theta energy: -16.603 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 857 Temperature: 1.250000 Total energy: -356.746237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.746237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.157369 (E_RNA) where: Base-Base interactions energy: -246.628 where: short stacking energy: -101.814 Base-Backbone interact. energy: -0.726 local terms energy: -109.802784 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -22.423 flat angles P-C4'-P energy: -18.044 tors. eta vs tors. theta energy: -25.044 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 857 Temperature: 1.300000 Total energy: -308.082392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.082392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.394282 (E_RNA) where: Base-Base interactions energy: -208.609 where: short stacking energy: -79.563 Base-Backbone interact. energy: 0.335 local terms energy: -100.120173 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -19.724 flat angles C4'-P-C4' energy: -26.761 flat angles P-C4'-P energy: -14.929 tors. eta vs tors. theta energy: -19.072 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 857 Temperature: 1.350000 Total energy: -264.446164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.446164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.421000 (E_RNA) where: Base-Base interactions energy: -191.730 where: short stacking energy: -72.255 Base-Backbone interact. energy: -0.613 local terms energy: -79.077509 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -23.463 flat angles C4'-P-C4' energy: -10.328 flat angles P-C4'-P energy: -15.496 tors. eta vs tors. theta energy: -7.968 Dist. restrs. and SS energy: 6.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 858 Temperature: 0.900000 Total energy: -408.210547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.210547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.450036 (E_RNA) where: Base-Base interactions energy: -280.066 where: short stacking energy: -115.095 Base-Backbone interact. energy: -1.823 local terms energy: -126.561240 where: bonds (distance) C4'-P energy: -25.656 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -23.871 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: -28.497 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 858 Temperature: 0.950000 Total energy: -398.118320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.118320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.168228 (E_RNA) where: Base-Base interactions energy: -289.298 where: short stacking energy: -117.510 Base-Backbone interact. energy: -0.773 local terms energy: -108.097975 where: bonds (distance) C4'-P energy: -26.854 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -24.854 flat angles P-C4'-P energy: -9.314 tors. eta vs tors. theta energy: -23.119 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 858 Temperature: 1.000000 Total energy: -388.965039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.965039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.031347 (E_RNA) where: Base-Base interactions energy: -264.261 where: short stacking energy: -112.722 Base-Backbone interact. energy: -0.904 local terms energy: -123.866646 where: bonds (distance) C4'-P energy: -25.935 bonds (distance) P-C4' energy: -23.452 flat angles C4'-P-C4' energy: -24.903 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -28.884 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 858 Temperature: 1.050000 Total energy: -354.783506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.783506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.963200 (E_RNA) where: Base-Base interactions energy: -240.322 where: short stacking energy: -95.529 Base-Backbone interact. energy: -0.312 local terms energy: -114.329162 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -26.468 flat angles C4'-P-C4' energy: -22.618 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -25.954 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 858 Temperature: 1.100000 Total energy: -347.811066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.811066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.924085 (E_RNA) where: Base-Base interactions energy: -248.243 where: short stacking energy: -100.203 Base-Backbone interact. energy: -0.544 local terms energy: -99.137260 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -18.998 flat angles C4'-P-C4' energy: -26.949 flat angles P-C4'-P energy: -12.743 tors. eta vs tors. theta energy: -17.319 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 858 Temperature: 1.150000 Total energy: -334.592636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.592636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.673712 (E_RNA) where: Base-Base interactions energy: -230.582 where: short stacking energy: -85.225 Base-Backbone interact. energy: -0.833 local terms energy: -103.803819 where: bonds (distance) C4'-P energy: -24.469 bonds (distance) P-C4' energy: -21.052 flat angles C4'-P-C4' energy: -23.757 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -17.230 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 858 Temperature: 1.200000 Total energy: -359.300001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.300001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.378419 (E_RNA) where: Base-Base interactions energy: -254.209 where: short stacking energy: -100.863 Base-Backbone interact. energy: -1.210 local terms energy: -103.959942 where: bonds (distance) C4'-P energy: -20.635 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -19.194 flat angles P-C4'-P energy: -14.544 tors. eta vs tors. theta energy: -22.360 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 858 Temperature: 1.250000 Total energy: -308.727510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.727510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.841408 (E_RNA) where: Base-Base interactions energy: -217.888 where: short stacking energy: -79.369 Base-Backbone interact. energy: -1.085 local terms energy: -89.868245 where: bonds (distance) C4'-P energy: -22.619 bonds (distance) P-C4' energy: -22.414 flat angles C4'-P-C4' energy: -14.119 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -11.444 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 858 Temperature: 1.300000 Total energy: -281.190305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.190305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.842342 (E_RNA) where: Base-Base interactions energy: -192.798 where: short stacking energy: -78.439 Base-Backbone interact. energy: -0.615 local terms energy: -93.429080 where: bonds (distance) C4'-P energy: -26.062 bonds (distance) P-C4' energy: -20.646 flat angles C4'-P-C4' energy: -23.870 flat angles P-C4'-P energy: -12.455 tors. eta vs tors. theta energy: -10.396 Dist. restrs. and SS energy: 5.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 858 Temperature: 1.350000 Total energy: -304.727607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.727607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.093543 (E_RNA) where: Base-Base interactions energy: -204.885 where: short stacking energy: -77.991 Base-Backbone interact. energy: -1.081 local terms energy: -99.127329 where: bonds (distance) C4'-P energy: -27.625 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -26.577 flat angles P-C4'-P energy: -7.899 tors. eta vs tors. theta energy: -9.756 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 859 Temperature: 0.900000 Total energy: -420.880951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.880951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.970777 (E_RNA) where: Base-Base interactions energy: -292.309 where: short stacking energy: -125.104 Base-Backbone interact. energy: -2.668 local terms energy: -125.993468 where: bonds (distance) C4'-P energy: -21.636 bonds (distance) P-C4' energy: -27.443 flat angles C4'-P-C4' energy: -27.429 flat angles P-C4'-P energy: -17.776 tors. eta vs tors. theta energy: -31.709 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 859 Temperature: 0.950000 Total energy: -389.287942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.287942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.507552 (E_RNA) where: Base-Base interactions energy: -273.124 where: short stacking energy: -119.128 Base-Backbone interact. energy: 1.504 local terms energy: -117.886919 where: bonds (distance) C4'-P energy: -17.943 bonds (distance) P-C4' energy: -21.749 flat angles C4'-P-C4' energy: -27.369 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -30.780 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 859 Temperature: 1.000000 Total energy: -389.910042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.910042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.996468 (E_RNA) where: Base-Base interactions energy: -281.035 where: short stacking energy: -116.358 Base-Backbone interact. energy: -1.380 local terms energy: -107.581656 where: bonds (distance) C4'-P energy: -12.768 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -24.321 flat angles P-C4'-P energy: -15.469 tors. eta vs tors. theta energy: -28.284 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 859 Temperature: 1.050000 Total energy: -356.998094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.998094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.126348 (E_RNA) where: Base-Base interactions energy: -244.558 where: short stacking energy: -100.203 Base-Backbone interact. energy: -1.009 local terms energy: -111.559221 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -24.727 flat angles C4'-P-C4' energy: -19.393 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -25.576 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 859 Temperature: 1.100000 Total energy: -365.916584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.916584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.077126 (E_RNA) where: Base-Base interactions energy: -250.678 where: short stacking energy: -108.299 Base-Backbone interact. energy: -0.851 local terms energy: -114.547927 where: bonds (distance) C4'-P energy: -20.272 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -14.832 tors. eta vs tors. theta energy: -25.133 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 859 Temperature: 1.150000 Total energy: -337.668813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.668813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.792492 (E_RNA) where: Base-Base interactions energy: -232.702 where: short stacking energy: -90.202 Base-Backbone interact. energy: -0.258 local terms energy: -104.832622 where: bonds (distance) C4'-P energy: -21.521 bonds (distance) P-C4' energy: -19.942 flat angles C4'-P-C4' energy: -27.045 flat angles P-C4'-P energy: -15.799 tors. eta vs tors. theta energy: -20.526 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 859 Temperature: 1.200000 Total energy: -345.288405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.288405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.340648 (E_RNA) where: Base-Base interactions energy: -249.314 where: short stacking energy: -97.884 Base-Backbone interact. energy: -0.241 local terms energy: -96.287844 where: bonds (distance) C4'-P energy: -19.359 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -19.023 flat angles P-C4'-P energy: -11.737 tors. eta vs tors. theta energy: -20.585 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 859 Temperature: 1.250000 Total energy: -278.148658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.148658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.178666 (E_RNA) where: Base-Base interactions energy: -200.918 where: short stacking energy: -81.659 Base-Backbone interact. energy: -1.558 local terms energy: -83.702731 where: bonds (distance) C4'-P energy: -17.142 bonds (distance) P-C4' energy: -15.756 flat angles C4'-P-C4' energy: -19.313 flat angles P-C4'-P energy: -15.205 tors. eta vs tors. theta energy: -16.286 Dist. restrs. and SS energy: 8.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 859 Temperature: 1.300000 Total energy: -303.759000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.759000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.865371 (E_RNA) where: Base-Base interactions energy: -204.532 where: short stacking energy: -82.512 Base-Backbone interact. energy: -0.820 local terms energy: -98.513325 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -24.019 flat angles C4'-P-C4' energy: -19.451 flat angles P-C4'-P energy: -9.556 tors. eta vs tors. theta energy: -19.418 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 859 Temperature: 1.350000 Total energy: -282.119014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.119014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.571194 (E_RNA) where: Base-Base interactions energy: -196.519 where: short stacking energy: -71.451 Base-Backbone interact. energy: 6.695 local terms energy: -93.557190 where: bonds (distance) C4'-P energy: -17.205 bonds (distance) P-C4' energy: -30.951 flat angles C4'-P-C4' energy: -19.145 flat angles P-C4'-P energy: -12.974 tors. eta vs tors. theta energy: -13.282 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.810 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 860 Temperature: 0.900000 Total energy: -402.971428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.971428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.096312 (E_RNA) where: Base-Base interactions energy: -273.889 where: short stacking energy: -117.352 Base-Backbone interact. energy: -1.215 local terms energy: -127.991833 where: bonds (distance) C4'-P energy: -21.653 bonds (distance) P-C4' energy: -30.937 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -26.678 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 860 Temperature: 0.950000 Total energy: -415.153938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.153938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.153938 (E_RNA) where: Base-Base interactions energy: -288.277 where: short stacking energy: -119.242 Base-Backbone interact. energy: -0.639 local terms energy: -126.238024 where: bonds (distance) C4'-P energy: -21.252 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -26.752 flat angles P-C4'-P energy: -18.846 tors. eta vs tors. theta energy: -29.883 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 860 Temperature: 1.000000 Total energy: -383.392487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.392487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.518299 (E_RNA) where: Base-Base interactions energy: -265.086 where: short stacking energy: -113.332 Base-Backbone interact. energy: 3.157 local terms energy: -121.589088 where: bonds (distance) C4'-P energy: -23.082 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -27.196 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -24.438 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 860 Temperature: 1.050000 Total energy: -380.027622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.027622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.062594 (E_RNA) where: Base-Base interactions energy: -270.462 where: short stacking energy: -102.230 Base-Backbone interact. energy: -1.366 local terms energy: -108.234175 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -25.986 flat angles P-C4'-P energy: -9.924 tors. eta vs tors. theta energy: -24.331 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 860 Temperature: 1.100000 Total energy: -352.764405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.764405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.004428 (E_RNA) where: Base-Base interactions energy: -240.203 where: short stacking energy: -102.372 Base-Backbone interact. energy: -0.427 local terms energy: -112.374453 where: bonds (distance) C4'-P energy: -22.341 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -23.091 flat angles P-C4'-P energy: -11.693 tors. eta vs tors. theta energy: -27.612 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 860 Temperature: 1.150000 Total energy: -332.542943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.542943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.200279 (E_RNA) where: Base-Base interactions energy: -230.999 where: short stacking energy: -98.658 Base-Backbone interact. energy: -1.065 local terms energy: -101.178889 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -19.226 flat angles C4'-P-C4' energy: -19.014 flat angles P-C4'-P energy: -15.357 tors. eta vs tors. theta energy: -26.137 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 860 Temperature: 1.200000 Total energy: -344.618856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.618856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.670937 (E_RNA) where: Base-Base interactions energy: -242.057 where: short stacking energy: -95.326 Base-Backbone interact. energy: -1.359 local terms energy: -101.254582 where: bonds (distance) C4'-P energy: -19.847 bonds (distance) P-C4' energy: -21.947 flat angles C4'-P-C4' energy: -23.844 flat angles P-C4'-P energy: -9.556 tors. eta vs tors. theta energy: -26.060 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 860 Temperature: 1.250000 Total energy: -278.452953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.452953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.188993 (E_RNA) where: Base-Base interactions energy: -199.499 where: short stacking energy: -79.073 Base-Backbone interact. energy: -0.946 local terms energy: -86.743929 where: bonds (distance) C4'-P energy: -19.689 bonds (distance) P-C4' energy: -21.502 flat angles C4'-P-C4' energy: -22.372 flat angles P-C4'-P energy: -7.556 tors. eta vs tors. theta energy: -15.625 Dist. restrs. and SS energy: 8.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 860 Temperature: 1.300000 Total energy: -303.745605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.745605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.205502 (E_RNA) where: Base-Base interactions energy: -215.176 where: short stacking energy: -85.816 Base-Backbone interact. energy: -0.368 local terms energy: -88.661427 where: bonds (distance) C4'-P energy: -19.080 bonds (distance) P-C4' energy: -21.101 flat angles C4'-P-C4' energy: -22.292 flat angles P-C4'-P energy: -11.816 tors. eta vs tors. theta energy: -14.373 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 860 Temperature: 1.350000 Total energy: -286.283703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.283703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.850436 (E_RNA) where: Base-Base interactions energy: -189.188 where: short stacking energy: -73.562 Base-Backbone interact. energy: 0.825 local terms energy: -99.179739 where: bonds (distance) C4'-P energy: -23.951 bonds (distance) P-C4' energy: -23.743 flat angles C4'-P-C4' energy: -27.075 flat angles P-C4'-P energy: -16.326 tors. eta vs tors. theta energy: -8.086 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.692 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 861 Temperature: 0.900000 Total energy: -410.755772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.755772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.782398 (E_RNA) where: Base-Base interactions energy: -282.633 where: short stacking energy: -127.017 Base-Backbone interact. energy: -1.418 local terms energy: -126.870159 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -29.076 flat angles P-C4'-P energy: -10.214 tors. eta vs tors. theta energy: -31.521 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 861 Temperature: 0.950000 Total energy: -412.814336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.814336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.012352 (E_RNA) where: Base-Base interactions energy: -289.387 where: short stacking energy: -117.711 Base-Backbone interact. energy: -0.426 local terms energy: -123.199220 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -16.589 tors. eta vs tors. theta energy: -28.588 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 861 Temperature: 1.000000 Total energy: -388.387928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.387928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.395009 (E_RNA) where: Base-Base interactions energy: -261.943 where: short stacking energy: -114.071 Base-Backbone interact. energy: 0.550 local terms energy: -127.001552 where: bonds (distance) C4'-P energy: -27.661 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -28.800 flat angles P-C4'-P energy: -16.419 tors. eta vs tors. theta energy: -27.778 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 861 Temperature: 1.050000 Total energy: -398.849200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.849200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.946751 (E_RNA) where: Base-Base interactions energy: -277.603 where: short stacking energy: -120.628 Base-Backbone interact. energy: -1.971 local terms energy: -119.372587 where: bonds (distance) C4'-P energy: -25.765 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -24.735 flat angles P-C4'-P energy: -17.495 tors. eta vs tors. theta energy: -28.209 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 861 Temperature: 1.100000 Total energy: -363.836454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.836454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.113316 (E_RNA) where: Base-Base interactions energy: -244.419 where: short stacking energy: -106.569 Base-Backbone interact. energy: 0.672 local terms energy: -120.366748 where: bonds (distance) C4'-P energy: -27.722 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -25.392 flat angles P-C4'-P energy: -14.315 tors. eta vs tors. theta energy: -26.607 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 861 Temperature: 1.150000 Total energy: -349.657607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.657607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.731406 (E_RNA) where: Base-Base interactions energy: -240.744 where: short stacking energy: -104.506 Base-Backbone interact. energy: -0.755 local terms energy: -108.232402 where: bonds (distance) C4'-P energy: -17.598 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -23.323 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -24.950 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 861 Temperature: 1.200000 Total energy: -339.145292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.145292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.301430 (E_RNA) where: Base-Base interactions energy: -233.552 where: short stacking energy: -97.314 Base-Backbone interact. energy: -1.284 local terms energy: -104.920492 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -19.864 flat angles C4'-P-C4' energy: -25.702 flat angles P-C4'-P energy: -15.318 tors. eta vs tors. theta energy: -23.071 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 861 Temperature: 1.250000 Total energy: -306.875422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.875422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.997825 (E_RNA) where: Base-Base interactions energy: -215.317 where: short stacking energy: -74.739 Base-Backbone interact. energy: -1.026 local terms energy: -90.654525 where: bonds (distance) C4'-P energy: -16.873 bonds (distance) P-C4' energy: -22.269 flat angles C4'-P-C4' energy: -23.018 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: -11.132 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 861 Temperature: 1.300000 Total energy: -284.335422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.335422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.781446 (E_RNA) where: Base-Base interactions energy: -201.281 where: short stacking energy: -81.759 Base-Backbone interact. energy: -1.330 local terms energy: -88.170898 where: bonds (distance) C4'-P energy: -17.729 bonds (distance) P-C4' energy: -23.279 flat angles C4'-P-C4' energy: -20.082 flat angles P-C4'-P energy: -11.536 tors. eta vs tors. theta energy: -15.545 Dist. restrs. and SS energy: 6.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 861 Temperature: 1.350000 Total energy: -281.586526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.586526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.379363 (E_RNA) where: Base-Base interactions energy: -196.579 where: short stacking energy: -76.710 Base-Backbone interact. energy: 0.452 local terms energy: -87.125158 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -20.620 flat angles C4'-P-C4' energy: -18.495 flat angles P-C4'-P energy: -11.188 tors. eta vs tors. theta energy: -13.973 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.873 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 862 Temperature: 0.900000 Total energy: -430.420741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.420741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.479009 (E_RNA) where: Base-Base interactions energy: -298.551 where: short stacking energy: -127.438 Base-Backbone interact. energy: 0.304 local terms energy: -132.248654 where: bonds (distance) C4'-P energy: -24.589 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -30.960 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 862 Temperature: 0.950000 Total energy: -394.353306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.353306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.761820 (E_RNA) where: Base-Base interactions energy: -268.775 where: short stacking energy: -124.053 Base-Backbone interact. energy: -0.861 local terms energy: -125.126360 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -23.321 flat angles P-C4'-P energy: -16.095 tors. eta vs tors. theta energy: -30.207 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 862 Temperature: 1.000000 Total energy: -401.675659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.675659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.681197 (E_RNA) where: Base-Base interactions energy: -282.948 where: short stacking energy: -115.571 Base-Backbone interact. energy: -1.783 local terms energy: -116.949640 where: bonds (distance) C4'-P energy: -21.607 bonds (distance) P-C4' energy: -24.157 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -16.849 tors. eta vs tors. theta energy: -27.288 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 862 Temperature: 1.050000 Total energy: -358.284866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.284866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.412255 (E_RNA) where: Base-Base interactions energy: -251.470 where: short stacking energy: -104.710 Base-Backbone interact. energy: -0.238 local terms energy: -106.703866 where: bonds (distance) C4'-P energy: -24.998 bonds (distance) P-C4' energy: -20.513 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -11.160 tors. eta vs tors. theta energy: -23.974 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 862 Temperature: 1.100000 Total energy: -348.647407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.647407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.739364 (E_RNA) where: Base-Base interactions energy: -247.403 where: short stacking energy: -107.358 Base-Backbone interact. energy: -0.423 local terms energy: -100.913019 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -13.230 flat angles P-C4'-P energy: -13.224 tors. eta vs tors. theta energy: -26.946 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 862 Temperature: 1.150000 Total energy: -356.316907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.316907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.415630 (E_RNA) where: Base-Base interactions energy: -239.331 where: short stacking energy: -97.436 Base-Backbone interact. energy: 0.836 local terms energy: -117.920560 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -28.714 flat angles C4'-P-C4' energy: -26.767 flat angles P-C4'-P energy: -15.334 tors. eta vs tors. theta energy: -23.153 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 862 Temperature: 1.200000 Total energy: -340.368619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.368619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.382458 (E_RNA) where: Base-Base interactions energy: -242.412 where: short stacking energy: -98.285 Base-Backbone interact. energy: -1.412 local terms energy: -97.457680 where: bonds (distance) C4'-P energy: -14.003 bonds (distance) P-C4' energy: -22.506 flat angles C4'-P-C4' energy: -25.140 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -15.796 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.900 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 862 Temperature: 1.250000 Total energy: -317.224678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.224678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.472944 (E_RNA) where: Base-Base interactions energy: -220.342 where: short stacking energy: -90.588 Base-Backbone interact. energy: -1.023 local terms energy: -96.108495 where: bonds (distance) C4'-P energy: -19.013 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -23.747 flat angles P-C4'-P energy: -15.523 tors. eta vs tors. theta energy: -15.737 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 862 Temperature: 1.300000 Total energy: -303.930807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.930807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.092475 (E_RNA) where: Base-Base interactions energy: -216.897 where: short stacking energy: -86.197 Base-Backbone interact. energy: -0.723 local terms energy: -87.937497 where: bonds (distance) C4'-P energy: -20.219 bonds (distance) P-C4' energy: -19.117 flat angles C4'-P-C4' energy: -17.954 flat angles P-C4'-P energy: -14.253 tors. eta vs tors. theta energy: -16.393 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.465 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 862 Temperature: 1.350000 Total energy: -281.953088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.953088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.567465 (E_RNA) where: Base-Base interactions energy: -208.628 where: short stacking energy: -84.405 Base-Backbone interact. energy: -0.643 local terms energy: -81.296592 where: bonds (distance) C4'-P energy: -15.776 bonds (distance) P-C4' energy: -18.671 flat angles C4'-P-C4' energy: -20.934 flat angles P-C4'-P energy: -11.386 tors. eta vs tors. theta energy: -14.531 Dist. restrs. and SS energy: 8.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 863 Temperature: 0.900000 Total energy: -422.175103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.175103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.284649 (E_RNA) where: Base-Base interactions energy: -295.116 where: short stacking energy: -124.020 Base-Backbone interact. energy: -0.665 local terms energy: -126.503557 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -27.642 flat angles P-C4'-P energy: -18.415 tors. eta vs tors. theta energy: -29.467 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 863 Temperature: 0.950000 Total energy: -411.769776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.769776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.858009 (E_RNA) where: Base-Base interactions energy: -282.150 where: short stacking energy: -112.278 Base-Backbone interact. energy: -2.015 local terms energy: -127.692564 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -25.691 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -19.399 tors. eta vs tors. theta energy: -29.507 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 863 Temperature: 1.000000 Total energy: -374.719194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.719194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.948365 (E_RNA) where: Base-Base interactions energy: -251.606 where: short stacking energy: -107.740 Base-Backbone interact. energy: -1.473 local terms energy: -121.869356 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -25.316 flat angles C4'-P-C4' energy: -27.032 flat angles P-C4'-P energy: -15.915 tors. eta vs tors. theta energy: -26.849 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 863 Temperature: 1.050000 Total energy: -360.705210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.705210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.158206 (E_RNA) where: Base-Base interactions energy: -242.839 where: short stacking energy: -106.958 Base-Backbone interact. energy: -1.032 local terms energy: -117.287805 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -25.743 flat angles C4'-P-C4' energy: -20.592 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -28.430 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 863 Temperature: 1.100000 Total energy: -361.543139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.543139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.842507 (E_RNA) where: Base-Base interactions energy: -253.021 where: short stacking energy: -109.962 Base-Backbone interact. energy: -0.148 local terms energy: -108.673839 where: bonds (distance) C4'-P energy: -22.246 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -23.483 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: -19.225 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 863 Temperature: 1.150000 Total energy: -366.258972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.258972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.524828 (E_RNA) where: Base-Base interactions energy: -243.947 where: short stacking energy: -97.773 Base-Backbone interact. energy: 0.202 local terms energy: -122.779847 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -21.941 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -28.826 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 863 Temperature: 1.200000 Total energy: -327.333004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.333004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.990610 (E_RNA) where: Base-Base interactions energy: -218.667 where: short stacking energy: -85.005 Base-Backbone interact. energy: -0.635 local terms energy: -109.903231 where: bonds (distance) C4'-P energy: -20.717 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -13.184 tors. eta vs tors. theta energy: -20.389 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.215 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 863 Temperature: 1.250000 Total energy: -315.763240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.763240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.088402 (E_RNA) where: Base-Base interactions energy: -212.932 where: short stacking energy: -92.528 Base-Backbone interact. energy: 0.863 local terms energy: -105.515222 where: bonds (distance) C4'-P energy: -13.923 bonds (distance) P-C4' energy: -29.586 flat angles C4'-P-C4' energy: -25.827 flat angles P-C4'-P energy: -17.934 tors. eta vs tors. theta energy: -18.245 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.497 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 863 Temperature: 1.300000 Total energy: -317.904094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.904094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.993979 (E_RNA) where: Base-Base interactions energy: -220.179 where: short stacking energy: -89.521 Base-Backbone interact. energy: -0.583 local terms energy: -97.231692 where: bonds (distance) C4'-P energy: -17.977 bonds (distance) P-C4' energy: -22.360 flat angles C4'-P-C4' energy: -24.660 flat angles P-C4'-P energy: -14.540 tors. eta vs tors. theta energy: -17.695 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 863 Temperature: 1.350000 Total energy: -277.038482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.038482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.426263 (E_RNA) where: Base-Base interactions energy: -200.107 where: short stacking energy: -78.436 Base-Backbone interact. energy: -0.118 local terms energy: -83.201184 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -20.016 flat angles C4'-P-C4' energy: -21.380 flat angles P-C4'-P energy: -11.412 tors. eta vs tors. theta energy: -7.334 Dist. restrs. and SS energy: 6.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 864 Temperature: 0.900000 Total energy: -421.616982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.616982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.706745 (E_RNA) where: Base-Base interactions energy: -297.520 where: short stacking energy: -122.556 Base-Backbone interact. energy: -0.987 local terms energy: -123.326839 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -25.376 flat angles P-C4'-P energy: -15.787 tors. eta vs tors. theta energy: -30.161 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 864 Temperature: 0.950000 Total energy: -404.795660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.795660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.894950 (E_RNA) where: Base-Base interactions energy: -284.916 where: short stacking energy: -114.972 Base-Backbone interact. energy: 0.104 local terms energy: -120.083475 where: bonds (distance) C4'-P energy: -20.201 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -13.573 tors. eta vs tors. theta energy: -30.405 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 864 Temperature: 1.000000 Total energy: -375.170647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.170647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.237691 (E_RNA) where: Base-Base interactions energy: -257.303 where: short stacking energy: -114.329 Base-Backbone interact. energy: -1.366 local terms energy: -116.568325 where: bonds (distance) C4'-P energy: -25.454 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -21.128 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -26.366 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 864 Temperature: 1.050000 Total energy: -363.881681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.881681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.136130 (E_RNA) where: Base-Base interactions energy: -256.224 where: short stacking energy: -113.911 Base-Backbone interact. energy: -2.213 local terms energy: -105.699085 where: bonds (distance) C4'-P energy: -16.354 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -21.461 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -25.028 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 864 Temperature: 1.100000 Total energy: -358.834129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.834129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.085074 (E_RNA) where: Base-Base interactions energy: -246.866 where: short stacking energy: -98.656 Base-Backbone interact. energy: -1.999 local terms energy: -110.220099 where: bonds (distance) C4'-P energy: -29.602 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -20.666 flat angles P-C4'-P energy: -11.825 tors. eta vs tors. theta energy: -20.504 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 864 Temperature: 1.150000 Total energy: -354.742742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.742742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.831352 (E_RNA) where: Base-Base interactions energy: -229.106 where: short stacking energy: -93.915 Base-Backbone interact. energy: -0.437 local terms energy: -125.288280 where: bonds (distance) C4'-P energy: -28.312 bonds (distance) P-C4' energy: -31.428 flat angles C4'-P-C4' energy: -20.508 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -25.773 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 864 Temperature: 1.200000 Total energy: -326.245352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.245352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.504708 (E_RNA) where: Base-Base interactions energy: -227.615 where: short stacking energy: -89.194 Base-Backbone interact. energy: -0.615 local terms energy: -98.688945 where: bonds (distance) C4'-P energy: -15.444 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -10.512 tors. eta vs tors. theta energy: -15.627 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 864 Temperature: 1.250000 Total energy: -333.981191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.981191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.034725 (E_RNA) where: Base-Base interactions energy: -234.273 where: short stacking energy: -101.631 Base-Backbone interact. energy: 0.867 local terms energy: -102.420263 where: bonds (distance) C4'-P energy: -20.587 bonds (distance) P-C4' energy: -21.433 flat angles C4'-P-C4' energy: -25.040 flat angles P-C4'-P energy: -10.560 tors. eta vs tors. theta energy: -24.801 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.792 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 864 Temperature: 1.300000 Total energy: -305.466252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.466252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.858180 (E_RNA) where: Base-Base interactions energy: -233.602 where: short stacking energy: -96.909 Base-Backbone interact. energy: -0.654 local terms energy: -71.602368 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -16.480 flat angles C4'-P-C4' energy: -10.492 flat angles P-C4'-P energy: -2.244 tors. eta vs tors. theta energy: -21.546 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 864 Temperature: 1.350000 Total energy: -288.486070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.486070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.950807 (E_RNA) where: Base-Base interactions energy: -206.761 where: short stacking energy: -85.808 Base-Backbone interact. energy: 0.954 local terms energy: -89.143722 where: bonds (distance) C4'-P energy: -14.660 bonds (distance) P-C4' energy: -18.841 flat angles C4'-P-C4' energy: -22.354 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -14.008 Dist. restrs. and SS energy: 6.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 865 Temperature: 0.900000 Total energy: -429.630265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.630265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.760789 (E_RNA) where: Base-Base interactions energy: -295.603 where: short stacking energy: -129.759 Base-Backbone interact. energy: -2.531 local terms energy: -131.626815 where: bonds (distance) C4'-P energy: -25.035 bonds (distance) P-C4' energy: -29.362 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -18.857 tors. eta vs tors. theta energy: -30.600 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 865 Temperature: 0.950000 Total energy: -427.268130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.268130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.472396 (E_RNA) where: Base-Base interactions energy: -296.936 where: short stacking energy: -127.093 Base-Backbone interact. energy: -0.455 local terms energy: -130.081136 where: bonds (distance) C4'-P energy: -21.125 bonds (distance) P-C4' energy: -29.157 flat angles C4'-P-C4' energy: -27.423 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -31.467 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 865 Temperature: 1.000000 Total energy: -364.645352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.645352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.847049 (E_RNA) where: Base-Base interactions energy: -246.222 where: short stacking energy: -108.005 Base-Backbone interact. energy: -0.726 local terms energy: -117.898147 where: bonds (distance) C4'-P energy: -19.455 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -13.648 tors. eta vs tors. theta energy: -29.936 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 865 Temperature: 1.050000 Total energy: -373.749815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.749815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.784654 (E_RNA) where: Base-Base interactions energy: -260.686 where: short stacking energy: -108.799 Base-Backbone interact. energy: -1.632 local terms energy: -111.466639 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -28.859 flat angles C4'-P-C4' energy: -22.264 flat angles P-C4'-P energy: -15.513 tors. eta vs tors. theta energy: -23.100 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 865 Temperature: 1.100000 Total energy: -367.287890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.287890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.439274 (E_RNA) where: Base-Base interactions energy: -250.422 where: short stacking energy: -101.359 Base-Backbone interact. energy: -1.351 local terms energy: -115.666593 where: bonds (distance) C4'-P energy: -19.403 bonds (distance) P-C4' energy: -31.968 flat angles C4'-P-C4' energy: -24.391 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -20.743 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 865 Temperature: 1.150000 Total energy: -330.458251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.458251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.722145 (E_RNA) where: Base-Base interactions energy: -222.723 where: short stacking energy: -90.862 Base-Backbone interact. energy: -1.474 local terms energy: -106.524963 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -31.061 flat angles C4'-P-C4' energy: -24.418 flat angles P-C4'-P energy: -13.404 tors. eta vs tors. theta energy: -20.040 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 865 Temperature: 1.200000 Total energy: -320.524699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.524699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.765267 (E_RNA) where: Base-Base interactions energy: -224.221 where: short stacking energy: -89.438 Base-Backbone interact. energy: 0.598 local terms energy: -97.142970 where: bonds (distance) C4'-P energy: -19.148 bonds (distance) P-C4' energy: -20.164 flat angles C4'-P-C4' energy: -22.996 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -16.928 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 865 Temperature: 1.250000 Total energy: -323.740523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.740523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.978996 (E_RNA) where: Base-Base interactions energy: -221.497 where: short stacking energy: -106.948 Base-Backbone interact. energy: 0.442 local terms energy: -102.924189 where: bonds (distance) C4'-P energy: -15.203 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -13.687 tors. eta vs tors. theta energy: -23.838 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 865 Temperature: 1.300000 Total energy: -318.862047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.862047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.959962 (E_RNA) where: Base-Base interactions energy: -219.118 where: short stacking energy: -78.098 Base-Backbone interact. energy: -2.000 local terms energy: -97.842340 where: bonds (distance) C4'-P energy: -18.983 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -21.918 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: -14.608 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 865 Temperature: 1.350000 Total energy: -274.071036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.071036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.994089 (E_RNA) where: Base-Base interactions energy: -197.564 where: short stacking energy: -78.576 Base-Backbone interact. energy: -0.387 local terms energy: -83.043517 where: bonds (distance) C4'-P energy: -16.416 bonds (distance) P-C4' energy: -18.237 flat angles C4'-P-C4' energy: -20.964 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -10.629 Dist. restrs. and SS energy: 6.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 866 Temperature: 0.900000 Total energy: -423.629344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.629344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.885314 (E_RNA) where: Base-Base interactions energy: -299.064 where: short stacking energy: -122.521 Base-Backbone interact. energy: -1.075 local terms energy: -123.746279 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -24.399 flat angles C4'-P-C4' energy: -26.502 flat angles P-C4'-P energy: -13.814 tors. eta vs tors. theta energy: -32.830 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 866 Temperature: 0.950000 Total energy: -421.678002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.678002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.741256 (E_RNA) where: Base-Base interactions energy: -295.086 where: short stacking energy: -127.546 Base-Backbone interact. energy: -1.873 local terms energy: -124.781759 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -17.460 tors. eta vs tors. theta energy: -31.261 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 866 Temperature: 1.000000 Total energy: -366.980729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.980729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.070838 (E_RNA) where: Base-Base interactions energy: -250.163 where: short stacking energy: -101.087 Base-Backbone interact. energy: -1.475 local terms energy: -115.433370 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -31.042 flat angles C4'-P-C4' energy: -25.843 flat angles P-C4'-P energy: -6.665 tors. eta vs tors. theta energy: -25.615 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 866 Temperature: 1.050000 Total energy: -368.594030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.594030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.601152 (E_RNA) where: Base-Base interactions energy: -250.282 where: short stacking energy: -115.894 Base-Backbone interact. energy: -0.133 local terms energy: -118.332215 where: bonds (distance) C4'-P energy: -24.626 bonds (distance) P-C4' energy: -24.428 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -22.689 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 866 Temperature: 1.100000 Total energy: -339.140333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.140333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.475026 (E_RNA) where: Base-Base interactions energy: -233.735 where: short stacking energy: -96.641 Base-Backbone interact. energy: -0.942 local terms energy: -104.797640 where: bonds (distance) C4'-P energy: -16.744 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -25.192 flat angles P-C4'-P energy: -16.015 tors. eta vs tors. theta energy: -20.660 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 866 Temperature: 1.150000 Total energy: -358.480956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.480956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.999273 (E_RNA) where: Base-Base interactions energy: -246.455 where: short stacking energy: -95.771 Base-Backbone interact. energy: -1.088 local terms energy: -111.456606 where: bonds (distance) C4'-P energy: -16.061 bonds (distance) P-C4' energy: -27.392 flat angles C4'-P-C4' energy: -27.011 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -23.208 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 866 Temperature: 1.200000 Total energy: -333.229419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.229419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.326115 (E_RNA) where: Base-Base interactions energy: -235.163 where: short stacking energy: -87.503 Base-Backbone interact. energy: -0.491 local terms energy: -97.672132 where: bonds (distance) C4'-P energy: -19.275 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -23.322 flat angles P-C4'-P energy: -16.341 tors. eta vs tors. theta energy: -15.087 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 866 Temperature: 1.250000 Total energy: -329.917858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.917858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.301486 (E_RNA) where: Base-Base interactions energy: -229.484 where: short stacking energy: -96.420 Base-Backbone interact. energy: -0.691 local terms energy: -101.301095 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -17.073 flat angles C4'-P-C4' energy: -21.251 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: -24.499 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.174 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 866 Temperature: 1.300000 Total energy: -309.649312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.649312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.753945 (E_RNA) where: Base-Base interactions energy: -206.456 where: short stacking energy: -84.686 Base-Backbone interact. energy: -1.571 local terms energy: -101.726887 where: bonds (distance) C4'-P energy: -14.268 bonds (distance) P-C4' energy: -24.664 flat angles C4'-P-C4' energy: -22.977 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -18.368 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 866 Temperature: 1.350000 Total energy: -270.111064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.111064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.093930 (E_RNA) where: Base-Base interactions energy: -193.627 where: short stacking energy: -77.986 Base-Backbone interact. energy: -0.690 local terms energy: -82.777154 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -18.468 flat angles C4'-P-C4' energy: -20.821 flat angles P-C4'-P energy: -11.468 tors. eta vs tors. theta energy: -12.154 Dist. restrs. and SS energy: 6.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 867 Temperature: 0.900000 Total energy: -420.512893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.512893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.651891 (E_RNA) where: Base-Base interactions energy: -290.882 where: short stacking energy: -120.658 Base-Backbone interact. energy: -1.210 local terms energy: -128.559853 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -19.056 tors. eta vs tors. theta energy: -28.803 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 867 Temperature: 0.950000 Total energy: -407.707243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.707243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.867962 (E_RNA) where: Base-Base interactions energy: -280.777 where: short stacking energy: -116.619 Base-Backbone interact. energy: -1.798 local terms energy: -125.292676 where: bonds (distance) C4'-P energy: -23.695 bonds (distance) P-C4' energy: -23.692 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -17.231 tors. eta vs tors. theta energy: -30.465 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 867 Temperature: 1.000000 Total energy: -352.725022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.725022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.725022 (E_RNA) where: Base-Base interactions energy: -244.307 where: short stacking energy: -100.489 Base-Backbone interact. energy: 1.209 local terms energy: -109.968679 where: bonds (distance) C4'-P energy: -27.322 bonds (distance) P-C4' energy: -29.017 flat angles C4'-P-C4' energy: -20.391 flat angles P-C4'-P energy: -16.794 tors. eta vs tors. theta energy: -16.445 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 867 Temperature: 1.050000 Total energy: -342.194581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.194581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.498137 (E_RNA) where: Base-Base interactions energy: -236.638 where: short stacking energy: -100.820 Base-Backbone interact. energy: -0.528 local terms energy: -105.332559 where: bonds (distance) C4'-P energy: -16.419 bonds (distance) P-C4' energy: -28.337 flat angles C4'-P-C4' energy: -24.281 flat angles P-C4'-P energy: -14.931 tors. eta vs tors. theta energy: -21.364 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 867 Temperature: 1.100000 Total energy: -369.310437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.310437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.631231 (E_RNA) where: Base-Base interactions energy: -250.335 where: short stacking energy: -106.151 Base-Backbone interact. energy: -0.291 local terms energy: -119.986026 where: bonds (distance) C4'-P energy: -21.028 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -22.437 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: -30.070 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.981 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 867 Temperature: 1.150000 Total energy: -366.761076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.761076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.831282 (E_RNA) where: Base-Base interactions energy: -252.375 where: short stacking energy: -95.670 Base-Backbone interact. energy: -0.651 local terms energy: -113.804820 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -18.914 flat angles C4'-P-C4' energy: -25.310 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -26.413 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 867 Temperature: 1.200000 Total energy: -347.613590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.613590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.178673 (E_RNA) where: Base-Base interactions energy: -240.098 where: short stacking energy: -84.561 Base-Backbone interact. energy: -1.172 local terms energy: -106.908669 where: bonds (distance) C4'-P energy: -16.799 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -21.773 flat angles P-C4'-P energy: -16.161 tors. eta vs tors. theta energy: -24.255 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 867 Temperature: 1.250000 Total energy: -327.925568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.925568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.226135 (E_RNA) where: Base-Base interactions energy: -227.841 where: short stacking energy: -94.115 Base-Backbone interact. energy: -0.262 local terms energy: -100.390100 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -17.736 flat angles C4'-P-C4' energy: -20.362 flat angles P-C4'-P energy: -17.076 tors. eta vs tors. theta energy: -22.193 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 867 Temperature: 1.300000 Total energy: -306.924468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.924468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.002906 (E_RNA) where: Base-Base interactions energy: -211.476 where: short stacking energy: -73.917 Base-Backbone interact. energy: -1.210 local terms energy: -94.316093 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -17.812 flat angles P-C4'-P energy: -12.436 tors. eta vs tors. theta energy: -11.801 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 867 Temperature: 1.350000 Total energy: -262.822564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.822564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.897395 (E_RNA) where: Base-Base interactions energy: -188.522 where: short stacking energy: -67.866 Base-Backbone interact. energy: -0.657 local terms energy: -79.719052 where: bonds (distance) C4'-P energy: -17.265 bonds (distance) P-C4' energy: -23.164 flat angles C4'-P-C4' energy: -17.254 flat angles P-C4'-P energy: -13.903 tors. eta vs tors. theta energy: -8.134 Dist. restrs. and SS energy: 6.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 868 Temperature: 0.900000 Total energy: -403.275691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.275691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.545145 (E_RNA) where: Base-Base interactions energy: -274.292 where: short stacking energy: -116.302 Base-Backbone interact. energy: -1.981 local terms energy: -127.271625 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: -27.562 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 868 Temperature: 0.950000 Total energy: -417.012139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.012139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.077784 (E_RNA) where: Base-Base interactions energy: -282.717 where: short stacking energy: -118.032 Base-Backbone interact. energy: -2.366 local terms energy: -131.994653 where: bonds (distance) C4'-P energy: -29.547 bonds (distance) P-C4' energy: -30.257 flat angles C4'-P-C4' energy: -26.106 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: -27.249 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 868 Temperature: 1.000000 Total energy: -358.295160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.295160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.444802 (E_RNA) where: Base-Base interactions energy: -244.808 where: short stacking energy: -103.838 Base-Backbone interact. energy: -0.197 local terms energy: -113.439962 where: bonds (distance) C4'-P energy: -21.330 bonds (distance) P-C4' energy: -23.603 flat angles C4'-P-C4' energy: -26.633 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -21.300 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 868 Temperature: 1.050000 Total energy: -367.876731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.876731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.020313 (E_RNA) where: Base-Base interactions energy: -256.379 where: short stacking energy: -95.690 Base-Backbone interact. energy: -1.338 local terms energy: -111.487366 where: bonds (distance) C4'-P energy: -17.211 bonds (distance) P-C4' energy: -28.897 flat angles C4'-P-C4' energy: -24.849 flat angles P-C4'-P energy: -15.886 tors. eta vs tors. theta energy: -24.644 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.184 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 868 Temperature: 1.100000 Total energy: -359.394980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.394980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.580863 (E_RNA) where: Base-Base interactions energy: -247.897 where: short stacking energy: -94.473 Base-Backbone interact. energy: -1.832 local terms energy: -109.852617 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -20.399 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -18.611 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 868 Temperature: 1.150000 Total energy: -330.399601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.399601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.720986 (E_RNA) where: Base-Base interactions energy: -230.818 where: short stacking energy: -94.465 Base-Backbone interact. energy: -0.196 local terms energy: -99.889306 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -20.344 flat angles C4'-P-C4' energy: -17.379 flat angles P-C4'-P energy: -17.028 tors. eta vs tors. theta energy: -23.426 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 868 Temperature: 1.200000 Total energy: -341.479826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.479826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.769750 (E_RNA) where: Base-Base interactions energy: -235.745 where: short stacking energy: -90.550 Base-Backbone interact. energy: -1.549 local terms energy: -104.475776 where: bonds (distance) C4'-P energy: -19.833 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -23.923 flat angles P-C4'-P energy: -15.170 tors. eta vs tors. theta energy: -21.043 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 868 Temperature: 1.250000 Total energy: -303.220300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.220300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.549647 (E_RNA) where: Base-Base interactions energy: -215.380 where: short stacking energy: -86.237 Base-Backbone interact. energy: 1.235 local terms energy: -89.609980 where: bonds (distance) C4'-P energy: -25.549 bonds (distance) P-C4' energy: -19.101 flat angles C4'-P-C4' energy: -17.554 flat angles P-C4'-P energy: -11.184 tors. eta vs tors. theta energy: -16.221 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 868 Temperature: 1.300000 Total energy: -268.139837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.139837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.559636 (E_RNA) where: Base-Base interactions energy: -187.767 where: short stacking energy: -72.088 Base-Backbone interact. energy: 6.432 local terms energy: -92.224540 where: bonds (distance) C4'-P energy: -19.051 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -22.406 flat angles P-C4'-P energy: -15.422 tors. eta vs tors. theta energy: -12.617 Dist. restrs. and SS energy: 5.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 868 Temperature: 1.350000 Total energy: -307.328851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.328851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.381249 (E_RNA) where: Base-Base interactions energy: -216.655 where: short stacking energy: -78.422 Base-Backbone interact. energy: -1.281 local terms energy: -89.444955 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -16.728 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -14.666 tors. eta vs tors. theta energy: -7.093 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 869 Temperature: 0.900000 Total energy: -409.048585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.048585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.384131 (E_RNA) where: Base-Base interactions energy: -277.899 where: short stacking energy: -112.726 Base-Backbone interact. energy: -2.791 local terms energy: -128.693644 where: bonds (distance) C4'-P energy: -28.381 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -26.601 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -27.696 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 869 Temperature: 0.950000 Total energy: -420.515603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.515603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.619734 (E_RNA) where: Base-Base interactions energy: -301.564 where: short stacking energy: -126.029 Base-Backbone interact. energy: -2.907 local terms energy: -116.149338 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -25.293 flat angles P-C4'-P energy: -11.455 tors. eta vs tors. theta energy: -28.828 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 869 Temperature: 1.000000 Total energy: -366.798574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.798574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.798574 (E_RNA) where: Base-Base interactions energy: -252.066 where: short stacking energy: -109.053 Base-Backbone interact. energy: -0.188 local terms energy: -114.544692 where: bonds (distance) C4'-P energy: -27.492 bonds (distance) P-C4' energy: -24.644 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -11.674 tors. eta vs tors. theta energy: -22.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 869 Temperature: 1.050000 Total energy: -377.569506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.569506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.710616 (E_RNA) where: Base-Base interactions energy: -262.238 where: short stacking energy: -116.307 Base-Backbone interact. energy: 1.181 local terms energy: -116.652759 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -24.375 flat angles C4'-P-C4' energy: -25.523 flat angles P-C4'-P energy: -15.447 tors. eta vs tors. theta energy: -25.047 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 869 Temperature: 1.100000 Total energy: -373.804913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.804913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.966176 (E_RNA) where: Base-Base interactions energy: -257.454 where: short stacking energy: -107.622 Base-Backbone interact. energy: -0.870 local terms energy: -115.642611 where: bonds (distance) C4'-P energy: -19.667 bonds (distance) P-C4' energy: -26.759 flat angles C4'-P-C4' energy: -27.146 flat angles P-C4'-P energy: -17.816 tors. eta vs tors. theta energy: -24.255 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 869 Temperature: 1.150000 Total energy: -335.775586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.775586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.868616 (E_RNA) where: Base-Base interactions energy: -237.951 where: short stacking energy: -97.436 Base-Backbone interact. energy: -1.156 local terms energy: -96.762376 where: bonds (distance) C4'-P energy: -20.660 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -22.758 flat angles P-C4'-P energy: -11.885 tors. eta vs tors. theta energy: -18.706 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 869 Temperature: 1.200000 Total energy: -335.781669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.781669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.831871 (E_RNA) where: Base-Base interactions energy: -237.214 where: short stacking energy: -93.954 Base-Backbone interact. energy: -0.389 local terms energy: -98.228468 where: bonds (distance) C4'-P energy: -19.722 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -23.221 flat angles P-C4'-P energy: -12.142 tors. eta vs tors. theta energy: -20.526 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 869 Temperature: 1.250000 Total energy: -297.110463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.110463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.908416 (E_RNA) where: Base-Base interactions energy: -215.733 where: short stacking energy: -89.884 Base-Backbone interact. energy: -0.577 local terms energy: -87.598457 where: bonds (distance) C4'-P energy: -20.930 bonds (distance) P-C4' energy: -20.300 flat angles C4'-P-C4' energy: -20.516 flat angles P-C4'-P energy: -10.577 tors. eta vs tors. theta energy: -15.274 Dist. restrs. and SS energy: 6.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 869 Temperature: 1.300000 Total energy: -295.530512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.530512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.632096 (E_RNA) where: Base-Base interactions energy: -212.729 where: short stacking energy: -78.342 Base-Backbone interact. energy: -0.778 local terms energy: -82.707685 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -8.594 flat angles C4'-P-C4' energy: -18.676 flat angles P-C4'-P energy: -13.498 tors. eta vs tors. theta energy: -18.056 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 869 Temperature: 1.350000 Total energy: -258.170847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.170847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.880123 (E_RNA) where: Base-Base interactions energy: -186.850 where: short stacking energy: -65.590 Base-Backbone interact. energy: 2.709 local terms energy: -74.739743 where: bonds (distance) C4'-P energy: -15.795 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -15.935 flat angles P-C4'-P energy: -6.795 tors. eta vs tors. theta energy: -13.050 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 870 Temperature: 0.900000 Total energy: -422.186804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.186804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.196563 (E_RNA) where: Base-Base interactions energy: -298.675 where: short stacking energy: -126.194 Base-Backbone interact. energy: -1.299 local terms energy: -122.222703 where: bonds (distance) C4'-P energy: -20.767 bonds (distance) P-C4' energy: -29.412 flat angles C4'-P-C4' energy: -22.667 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -30.696 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 870 Temperature: 0.950000 Total energy: -409.728598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.728598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.792830 (E_RNA) where: Base-Base interactions energy: -284.527 where: short stacking energy: -116.406 Base-Backbone interact. energy: -2.977 local terms energy: -122.289151 where: bonds (distance) C4'-P energy: -24.183 bonds (distance) P-C4' energy: -27.237 flat angles C4'-P-C4' energy: -25.502 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -27.644 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 870 Temperature: 1.000000 Total energy: -377.150192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.150192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.268275 (E_RNA) where: Base-Base interactions energy: -266.841 where: short stacking energy: -109.197 Base-Backbone interact. energy: 0.088 local terms energy: -110.515552 where: bonds (distance) C4'-P energy: -19.924 bonds (distance) P-C4' energy: -26.488 flat angles C4'-P-C4' energy: -19.918 flat angles P-C4'-P energy: -15.198 tors. eta vs tors. theta energy: -28.988 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 870 Temperature: 1.050000 Total energy: -338.112520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.112520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.253338 (E_RNA) where: Base-Base interactions energy: -237.151 where: short stacking energy: -100.667 Base-Backbone interact. energy: 1.403 local terms energy: -102.505479 where: bonds (distance) C4'-P energy: -22.076 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -17.995 flat angles P-C4'-P energy: -15.615 tors. eta vs tors. theta energy: -22.837 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 870 Temperature: 1.100000 Total energy: -359.727489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.727489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.919501 (E_RNA) where: Base-Base interactions energy: -255.137 where: short stacking energy: -106.627 Base-Backbone interact. energy: -0.893 local terms energy: -103.889791 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -17.730 flat angles C4'-P-C4' energy: -21.910 flat angles P-C4'-P energy: -17.143 tors. eta vs tors. theta energy: -24.084 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 870 Temperature: 1.150000 Total energy: -340.758759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.758759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.800842 (E_RNA) where: Base-Base interactions energy: -239.506 where: short stacking energy: -97.427 Base-Backbone interact. energy: -1.070 local terms energy: -100.224513 where: bonds (distance) C4'-P energy: -16.130 bonds (distance) P-C4' energy: -20.660 flat angles C4'-P-C4' energy: -26.941 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: -19.344 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 870 Temperature: 1.200000 Total energy: -305.300734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.300734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.880637 (E_RNA) where: Base-Base interactions energy: -206.357 where: short stacking energy: -79.641 Base-Backbone interact. energy: -0.622 local terms energy: -104.901377 where: bonds (distance) C4'-P energy: -24.155 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -24.055 flat angles P-C4'-P energy: -20.004 tors. eta vs tors. theta energy: -15.735 Dist. restrs. and SS energy: 6.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 870 Temperature: 1.250000 Total energy: -322.774003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.774003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.283284 (E_RNA) where: Base-Base interactions energy: -229.237 where: short stacking energy: -94.062 Base-Backbone interact. energy: -0.424 local terms energy: -93.622126 where: bonds (distance) C4'-P energy: -16.270 bonds (distance) P-C4' energy: -8.630 flat angles C4'-P-C4' energy: -26.589 flat angles P-C4'-P energy: -16.004 tors. eta vs tors. theta energy: -26.128 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 870 Temperature: 1.300000 Total energy: -287.400191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.400191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.861835 (E_RNA) where: Base-Base interactions energy: -196.680 where: short stacking energy: -76.231 Base-Backbone interact. energy: -0.787 local terms energy: -90.571454 where: bonds (distance) C4'-P energy: -19.319 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -22.111 flat angles P-C4'-P energy: -11.438 tors. eta vs tors. theta energy: -16.190 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 870 Temperature: 1.350000 Total energy: -275.141319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.141319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.475980 (E_RNA) where: Base-Base interactions energy: -191.301 where: short stacking energy: -81.080 Base-Backbone interact. energy: -1.584 local terms energy: -82.590662 where: bonds (distance) C4'-P energy: -18.064 bonds (distance) P-C4' energy: -23.304 flat angles C4'-P-C4' energy: -15.667 flat angles P-C4'-P energy: -13.841 tors. eta vs tors. theta energy: -11.715 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 871 Temperature: 0.900000 Total energy: -421.091366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.091366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.209776 (E_RNA) where: Base-Base interactions energy: -292.179 where: short stacking energy: -121.289 Base-Backbone interact. energy: -0.759 local terms energy: -128.271138 where: bonds (distance) C4'-P energy: -26.302 bonds (distance) P-C4' energy: -25.274 flat angles C4'-P-C4' energy: -26.590 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -30.822 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 871 Temperature: 0.950000 Total energy: -416.439299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.439299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.627794 (E_RNA) where: Base-Base interactions energy: -283.014 where: short stacking energy: -119.859 Base-Backbone interact. energy: -2.733 local terms energy: -130.880931 where: bonds (distance) C4'-P energy: -28.099 bonds (distance) P-C4' energy: -29.270 flat angles C4'-P-C4' energy: -27.717 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -26.765 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 871 Temperature: 1.000000 Total energy: -363.497290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.497290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.539067 (E_RNA) where: Base-Base interactions energy: -245.418 where: short stacking energy: -99.064 Base-Backbone interact. energy: -1.433 local terms energy: -116.688354 where: bonds (distance) C4'-P energy: -19.955 bonds (distance) P-C4' energy: -27.506 flat angles C4'-P-C4' energy: -27.214 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: -25.647 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 871 Temperature: 1.050000 Total energy: -347.417840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.417840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.516761 (E_RNA) where: Base-Base interactions energy: -243.949 where: short stacking energy: -92.245 Base-Backbone interact. energy: -1.401 local terms energy: -102.165991 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -15.933 flat angles P-C4'-P energy: -10.525 tors. eta vs tors. theta energy: -19.477 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 871 Temperature: 1.100000 Total energy: -344.226727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.226727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.351994 (E_RNA) where: Base-Base interactions energy: -221.213 where: short stacking energy: -86.211 Base-Backbone interact. energy: -0.368 local terms energy: -122.770527 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: -19.425 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 871 Temperature: 1.150000 Total energy: -304.199414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.199414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.692462 (E_RNA) where: Base-Base interactions energy: -209.686 where: short stacking energy: -85.346 Base-Backbone interact. energy: 0.724 local terms energy: -101.729752 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -22.301 flat angles C4'-P-C4' energy: -24.973 flat angles P-C4'-P energy: -15.666 tors. eta vs tors. theta energy: -15.625 Dist. restrs. and SS energy: 6.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 871 Temperature: 1.200000 Total energy: -327.362641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.362641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.548639 (E_RNA) where: Base-Base interactions energy: -234.108 where: short stacking energy: -87.741 Base-Backbone interact. energy: -0.742 local terms energy: -92.697981 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -18.306 flat angles C4'-P-C4' energy: -18.961 flat angles P-C4'-P energy: -14.818 tors. eta vs tors. theta energy: -17.819 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 871 Temperature: 1.250000 Total energy: -333.620058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.620058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.856035 (E_RNA) where: Base-Base interactions energy: -236.974 where: short stacking energy: -105.484 Base-Backbone interact. energy: -0.555 local terms energy: -96.327228 where: bonds (distance) C4'-P energy: -17.484 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -21.501 flat angles P-C4'-P energy: -9.594 tors. eta vs tors. theta energy: -24.519 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 871 Temperature: 1.300000 Total energy: -297.575916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.575916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.746710 (E_RNA) where: Base-Base interactions energy: -211.431 where: short stacking energy: -82.418 Base-Backbone interact. energy: -0.669 local terms energy: -86.391067 where: bonds (distance) C4'-P energy: -14.217 bonds (distance) P-C4' energy: -25.891 flat angles C4'-P-C4' energy: -21.015 flat angles P-C4'-P energy: -10.816 tors. eta vs tors. theta energy: -14.452 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.745 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 871 Temperature: 1.350000 Total energy: -283.540125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.540125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.036288 (E_RNA) where: Base-Base interactions energy: -195.897 where: short stacking energy: -71.046 Base-Backbone interact. energy: -0.758 local terms energy: -88.380919 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -21.285 flat angles P-C4'-P energy: -7.543 tors. eta vs tors. theta energy: -10.003 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 872 Temperature: 0.900000 Total energy: -409.774634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.774634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.882395 (E_RNA) where: Base-Base interactions energy: -272.756 where: short stacking energy: -113.394 Base-Backbone interact. energy: -1.863 local terms energy: -135.263568 where: bonds (distance) C4'-P energy: -27.657 bonds (distance) P-C4' energy: -29.247 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -29.333 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 872 Temperature: 0.950000 Total energy: -419.304261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.304261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.569406 (E_RNA) where: Base-Base interactions energy: -293.839 where: short stacking energy: -120.182 Base-Backbone interact. energy: -1.463 local terms energy: -124.266539 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -25.914 flat angles P-C4'-P energy: -13.729 tors. eta vs tors. theta energy: -31.297 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 872 Temperature: 1.000000 Total energy: -375.977028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.977028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.033606 (E_RNA) where: Base-Base interactions energy: -257.085 where: short stacking energy: -104.995 Base-Backbone interact. energy: -1.243 local terms energy: -117.705038 where: bonds (distance) C4'-P energy: -23.442 bonds (distance) P-C4' energy: -20.617 flat angles C4'-P-C4' energy: -27.592 flat angles P-C4'-P energy: -17.105 tors. eta vs tors. theta energy: -28.949 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 872 Temperature: 1.050000 Total energy: -353.702864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.702864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.805463 (E_RNA) where: Base-Base interactions energy: -249.380 where: short stacking energy: -104.987 Base-Backbone interact. energy: -1.008 local terms energy: -103.417498 where: bonds (distance) C4'-P energy: -20.158 bonds (distance) P-C4' energy: -23.956 flat angles C4'-P-C4' energy: -24.626 flat angles P-C4'-P energy: -16.994 tors. eta vs tors. theta energy: -17.684 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 872 Temperature: 1.100000 Total energy: -331.492769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.492769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.609114 (E_RNA) where: Base-Base interactions energy: -223.238 where: short stacking energy: -89.994 Base-Backbone interact. energy: -0.633 local terms energy: -107.737492 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -23.960 flat angles P-C4'-P energy: -14.264 tors. eta vs tors. theta energy: -15.260 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 872 Temperature: 1.150000 Total energy: -324.332646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.332646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.025060 (E_RNA) where: Base-Base interactions energy: -221.763 where: short stacking energy: -98.982 Base-Backbone interact. energy: -0.655 local terms energy: -109.606729 where: bonds (distance) C4'-P energy: -26.766 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -20.321 flat angles P-C4'-P energy: -12.904 tors. eta vs tors. theta energy: -22.278 Dist. restrs. and SS energy: 7.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 872 Temperature: 1.200000 Total energy: -332.189665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.189665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.413160 (E_RNA) where: Base-Base interactions energy: -238.684 where: short stacking energy: -92.479 Base-Backbone interact. energy: 0.686 local terms energy: -94.415292 where: bonds (distance) C4'-P energy: -18.025 bonds (distance) P-C4' energy: -23.886 flat angles C4'-P-C4' energy: -17.133 flat angles P-C4'-P energy: -17.725 tors. eta vs tors. theta energy: -17.647 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 872 Temperature: 1.250000 Total energy: -343.263299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.263299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.469889 (E_RNA) where: Base-Base interactions energy: -246.628 where: short stacking energy: -105.113 Base-Backbone interact. energy: -0.699 local terms energy: -96.143123 where: bonds (distance) C4'-P energy: -20.680 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -22.105 flat angles P-C4'-P energy: -11.163 tors. eta vs tors. theta energy: -19.100 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 872 Temperature: 1.300000 Total energy: -281.236028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.236028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.643684 (E_RNA) where: Base-Base interactions energy: -200.744 where: short stacking energy: -74.977 Base-Backbone interact. energy: 1.216 local terms energy: -82.115599 where: bonds (distance) C4'-P energy: -18.610 bonds (distance) P-C4' energy: -15.915 flat angles C4'-P-C4' energy: -21.035 flat angles P-C4'-P energy: -17.544 tors. eta vs tors. theta energy: -9.012 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 872 Temperature: 1.350000 Total energy: -298.392244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.392244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.636340 (E_RNA) where: Base-Base interactions energy: -213.105 where: short stacking energy: -81.216 Base-Backbone interact. energy: 5.427 local terms energy: -90.957564 where: bonds (distance) C4'-P energy: -19.161 bonds (distance) P-C4' energy: -18.696 flat angles C4'-P-C4' energy: -21.730 flat angles P-C4'-P energy: -14.499 tors. eta vs tors. theta energy: -16.871 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 873 Temperature: 0.900000 Total energy: -403.586120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.586120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.623710 (E_RNA) where: Base-Base interactions energy: -272.463 where: short stacking energy: -116.849 Base-Backbone interact. energy: -2.047 local terms energy: -129.114123 where: bonds (distance) C4'-P energy: -26.370 bonds (distance) P-C4' energy: -30.024 flat angles C4'-P-C4' energy: -28.086 flat angles P-C4'-P energy: -16.384 tors. eta vs tors. theta energy: -28.251 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 873 Temperature: 0.950000 Total energy: -407.978766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.978766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.312076 (E_RNA) where: Base-Base interactions energy: -279.987 where: short stacking energy: -114.948 Base-Backbone interact. energy: -1.002 local terms energy: -127.322985 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -25.649 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -32.732 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 873 Temperature: 1.000000 Total energy: -376.899692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.899692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.969944 (E_RNA) where: Base-Base interactions energy: -257.906 where: short stacking energy: -100.759 Base-Backbone interact. energy: -0.747 local terms energy: -118.316833 where: bonds (distance) C4'-P energy: -22.266 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -28.257 flat angles P-C4'-P energy: -13.109 tors. eta vs tors. theta energy: -28.874 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 873 Temperature: 1.050000 Total energy: -357.657158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.657158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.974475 (E_RNA) where: Base-Base interactions energy: -238.817 where: short stacking energy: -98.871 Base-Backbone interact. energy: 0.096 local terms energy: -119.253634 where: bonds (distance) C4'-P energy: -23.203 bonds (distance) P-C4' energy: -24.166 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -16.872 tors. eta vs tors. theta energy: -23.172 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 873 Temperature: 1.100000 Total energy: -334.140636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.140636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.395133 (E_RNA) where: Base-Base interactions energy: -242.540 where: short stacking energy: -92.218 Base-Backbone interact. energy: -0.746 local terms energy: -91.108237 where: bonds (distance) C4'-P energy: -16.245 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -23.559 flat angles P-C4'-P energy: -12.681 tors. eta vs tors. theta energy: -13.983 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 873 Temperature: 1.150000 Total energy: -356.627775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.627775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.949908 (E_RNA) where: Base-Base interactions energy: -249.895 where: short stacking energy: -100.881 Base-Backbone interact. energy: 1.387 local terms energy: -108.442560 where: bonds (distance) C4'-P energy: -21.815 bonds (distance) P-C4' energy: -21.227 flat angles C4'-P-C4' energy: -24.734 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -21.264 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 873 Temperature: 1.200000 Total energy: -311.576337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.576337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.478110 (E_RNA) where: Base-Base interactions energy: -210.274 where: short stacking energy: -86.476 Base-Backbone interact. energy: 1.544 local terms energy: -109.748097 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -24.983 flat angles P-C4'-P energy: -17.074 tors. eta vs tors. theta energy: -19.644 Dist. restrs. and SS energy: 6.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 873 Temperature: 1.250000 Total energy: -308.004794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.004794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.172984 (E_RNA) where: Base-Base interactions energy: -215.948 where: short stacking energy: -84.785 Base-Backbone interact. energy: 0.737 local terms energy: -92.962392 where: bonds (distance) C4'-P energy: -17.604 bonds (distance) P-C4' energy: -19.329 flat angles C4'-P-C4' energy: -21.037 flat angles P-C4'-P energy: -16.717 tors. eta vs tors. theta energy: -18.276 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 873 Temperature: 1.300000 Total energy: -302.798054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.798054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.216207 (E_RNA) where: Base-Base interactions energy: -201.620 where: short stacking energy: -73.159 Base-Backbone interact. energy: 0.638 local terms energy: -102.234170 where: bonds (distance) C4'-P energy: -19.660 bonds (distance) P-C4' energy: -29.284 flat angles C4'-P-C4' energy: -24.891 flat angles P-C4'-P energy: -17.103 tors. eta vs tors. theta energy: -11.296 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 873 Temperature: 1.350000 Total energy: -277.774560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.774560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.023784 (E_RNA) where: Base-Base interactions energy: -205.278 where: short stacking energy: -78.921 Base-Backbone interact. energy: 4.750 local terms energy: -77.954407 where: bonds (distance) C4'-P energy: -10.884 bonds (distance) P-C4' energy: -16.335 flat angles C4'-P-C4' energy: -18.461 flat angles P-C4'-P energy: -16.484 tors. eta vs tors. theta energy: -15.791 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 874 Temperature: 0.900000 Total energy: -419.270629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.270629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.414857 (E_RNA) where: Base-Base interactions energy: -287.000 where: short stacking energy: -121.469 Base-Backbone interact. energy: 0.122 local terms energy: -132.537163 where: bonds (distance) C4'-P energy: -26.564 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -16.113 tors. eta vs tors. theta energy: -32.476 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 874 Temperature: 0.950000 Total energy: -400.652351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.652351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.722412 (E_RNA) where: Base-Base interactions energy: -274.477 where: short stacking energy: -113.782 Base-Backbone interact. energy: -0.883 local terms energy: -125.362890 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -17.538 tors. eta vs tors. theta energy: -30.236 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 874 Temperature: 1.000000 Total energy: -387.256718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.256718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.379753 (E_RNA) where: Base-Base interactions energy: -265.064 where: short stacking energy: -114.902 Base-Backbone interact. energy: -0.723 local terms energy: -121.592441 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -26.347 flat angles P-C4'-P energy: -14.268 tors. eta vs tors. theta energy: -28.972 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 874 Temperature: 1.050000 Total energy: -370.183822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.183822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.268880 (E_RNA) where: Base-Base interactions energy: -262.099 where: short stacking energy: -103.754 Base-Backbone interact. energy: 0.097 local terms energy: -108.806732 where: bonds (distance) C4'-P energy: -20.855 bonds (distance) P-C4' energy: -18.423 flat angles C4'-P-C4' energy: -25.248 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -23.828 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 874 Temperature: 1.100000 Total energy: -352.963188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.963188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.397124 (E_RNA) where: Base-Base interactions energy: -248.917 where: short stacking energy: -98.705 Base-Backbone interact. energy: -1.524 local terms energy: -102.956160 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -15.796 flat angles C4'-P-C4' energy: -26.331 flat angles P-C4'-P energy: -15.603 tors. eta vs tors. theta energy: -19.149 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 874 Temperature: 1.150000 Total energy: -320.857839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.857839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.146451 (E_RNA) where: Base-Base interactions energy: -215.160 where: short stacking energy: -86.503 Base-Backbone interact. energy: -0.464 local terms energy: -105.521958 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -23.809 flat angles P-C4'-P energy: -16.369 tors. eta vs tors. theta energy: -15.575 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 874 Temperature: 1.200000 Total energy: -331.858171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.858171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.951290 (E_RNA) where: Base-Base interactions energy: -227.755 where: short stacking energy: -94.289 Base-Backbone interact. energy: -1.258 local terms energy: -102.937799 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -23.780 flat angles C4'-P-C4' energy: -18.927 flat angles P-C4'-P energy: -16.634 tors. eta vs tors. theta energy: -20.889 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 874 Temperature: 1.250000 Total energy: -289.140749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.140749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.018329 (E_RNA) where: Base-Base interactions energy: -212.614 where: short stacking energy: -83.218 Base-Backbone interact. energy: -0.644 local terms energy: -82.760668 where: bonds (distance) C4'-P energy: -17.753 bonds (distance) P-C4' energy: -18.768 flat angles C4'-P-C4' energy: -17.235 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: -12.261 Dist. restrs. and SS energy: 6.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 874 Temperature: 1.300000 Total energy: -299.848810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.848810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.801676 (E_RNA) where: Base-Base interactions energy: -211.461 where: short stacking energy: -82.411 Base-Backbone interact. energy: 1.589 local terms energy: -90.929685 where: bonds (distance) C4'-P energy: -18.414 bonds (distance) P-C4' energy: -22.064 flat angles C4'-P-C4' energy: -22.613 flat angles P-C4'-P energy: -12.031 tors. eta vs tors. theta energy: -15.807 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 874 Temperature: 1.350000 Total energy: -306.963627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.963627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.072122 (E_RNA) where: Base-Base interactions energy: -226.288 where: short stacking energy: -84.361 Base-Backbone interact. energy: 1.236 local terms energy: -82.020170 where: bonds (distance) C4'-P energy: -21.673 bonds (distance) P-C4' energy: -13.007 flat angles C4'-P-C4' energy: -19.872 flat angles P-C4'-P energy: -10.910 tors. eta vs tors. theta energy: -16.557 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 875 Temperature: 0.900000 Total energy: -425.284524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.284524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.390356 (E_RNA) where: Base-Base interactions energy: -294.355 where: short stacking energy: -121.881 Base-Backbone interact. energy: -1.710 local terms energy: -129.325408 where: bonds (distance) C4'-P energy: -23.372 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -16.370 tors. eta vs tors. theta energy: -31.357 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 875 Temperature: 0.950000 Total energy: -403.838694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.838694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.913842 (E_RNA) where: Base-Base interactions energy: -277.402 where: short stacking energy: -111.781 Base-Backbone interact. energy: -1.885 local terms energy: -124.627229 where: bonds (distance) C4'-P energy: -21.766 bonds (distance) P-C4' energy: -24.003 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -29.001 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 875 Temperature: 1.000000 Total energy: -393.353665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.353665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.501548 (E_RNA) where: Base-Base interactions energy: -263.874 where: short stacking energy: -118.089 Base-Backbone interact. energy: -0.731 local terms energy: -128.895893 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -27.146 flat angles C4'-P-C4' energy: -26.966 flat angles P-C4'-P energy: -17.691 tors. eta vs tors. theta energy: -31.961 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 875 Temperature: 1.050000 Total energy: -376.910033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.910033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.343601 (E_RNA) where: Base-Base interactions energy: -261.418 where: short stacking energy: -104.487 Base-Backbone interact. energy: -1.103 local terms energy: -115.142292 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -21.542 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -23.443 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 875 Temperature: 1.100000 Total energy: -342.111782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.111782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.250515 (E_RNA) where: Base-Base interactions energy: -239.167 where: short stacking energy: -92.805 Base-Backbone interact. energy: 1.427 local terms energy: -104.510813 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -24.237 flat angles P-C4'-P energy: -11.502 tors. eta vs tors. theta energy: -18.343 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 875 Temperature: 1.150000 Total energy: -335.494447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.494447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.524260 (E_RNA) where: Base-Base interactions energy: -239.053 where: short stacking energy: -90.090 Base-Backbone interact. energy: -0.584 local terms energy: -95.887662 where: bonds (distance) C4'-P energy: -14.583 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -25.362 flat angles P-C4'-P energy: -14.074 tors. eta vs tors. theta energy: -19.766 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 875 Temperature: 1.200000 Total energy: -342.347061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.347061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.373287 (E_RNA) where: Base-Base interactions energy: -234.446 where: short stacking energy: -90.523 Base-Backbone interact. energy: -0.695 local terms energy: -107.232230 where: bonds (distance) C4'-P energy: -20.775 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -23.206 flat angles P-C4'-P energy: -15.488 tors. eta vs tors. theta energy: -22.297 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 875 Temperature: 1.250000 Total energy: -305.244610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.244610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.585265 (E_RNA) where: Base-Base interactions energy: -211.472 where: short stacking energy: -85.284 Base-Backbone interact. energy: -0.171 local terms energy: -93.942429 where: bonds (distance) C4'-P energy: -19.215 bonds (distance) P-C4' energy: -20.811 flat angles C4'-P-C4' energy: -21.336 flat angles P-C4'-P energy: -12.414 tors. eta vs tors. theta energy: -20.167 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 875 Temperature: 1.300000 Total energy: -291.798680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.798680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.161612 (E_RNA) where: Base-Base interactions energy: -210.622 where: short stacking energy: -81.288 Base-Backbone interact. energy: -1.287 local terms energy: -88.461836 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -18.979 flat angles C4'-P-C4' energy: -23.038 flat angles P-C4'-P energy: -13.623 tors. eta vs tors. theta energy: -9.091 Dist. restrs. and SS energy: 7.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.210 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 875 Temperature: 1.350000 Total energy: -289.112606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.112606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.255362 (E_RNA) where: Base-Base interactions energy: -207.836 where: short stacking energy: -78.859 Base-Backbone interact. energy: -1.023 local terms energy: -80.396367 where: bonds (distance) C4'-P energy: -16.718 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -24.056 flat angles P-C4'-P energy: -1.987 tors. eta vs tors. theta energy: -16.827 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 876 Temperature: 0.900000 Total energy: -410.124247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.124247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.264719 (E_RNA) where: Base-Base interactions energy: -283.955 where: short stacking energy: -119.267 Base-Backbone interact. energy: -1.836 local terms energy: -124.473731 where: bonds (distance) C4'-P energy: -28.248 bonds (distance) P-C4' energy: -22.298 flat angles C4'-P-C4' energy: -27.298 flat angles P-C4'-P energy: -15.142 tors. eta vs tors. theta energy: -31.488 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 876 Temperature: 0.950000 Total energy: -407.763347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.763347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.794876 (E_RNA) where: Base-Base interactions energy: -292.849 where: short stacking energy: -120.811 Base-Backbone interact. energy: -1.067 local terms energy: -113.878879 where: bonds (distance) C4'-P energy: -22.705 bonds (distance) P-C4' energy: -24.382 flat angles C4'-P-C4' energy: -20.465 flat angles P-C4'-P energy: -16.751 tors. eta vs tors. theta energy: -29.576 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 876 Temperature: 1.000000 Total energy: -381.471379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.471379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.503904 (E_RNA) where: Base-Base interactions energy: -266.134 where: short stacking energy: -110.728 Base-Backbone interact. energy: -1.648 local terms energy: -113.722238 where: bonds (distance) C4'-P energy: -28.851 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -24.856 flat angles P-C4'-P energy: -14.681 tors. eta vs tors. theta energy: -24.147 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 876 Temperature: 1.050000 Total energy: -399.654309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.654309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.078103 (E_RNA) where: Base-Base interactions energy: -282.578 where: short stacking energy: -129.385 Base-Backbone interact. energy: -1.161 local terms energy: -116.339013 where: bonds (distance) C4'-P energy: -16.018 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -24.093 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -31.188 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 876 Temperature: 1.100000 Total energy: -358.347444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.347444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.691976 (E_RNA) where: Base-Base interactions energy: -248.065 where: short stacking energy: -98.684 Base-Backbone interact. energy: -0.084 local terms energy: -110.543314 where: bonds (distance) C4'-P energy: -23.570 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -27.378 flat angles P-C4'-P energy: -16.435 tors. eta vs tors. theta energy: -19.759 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 876 Temperature: 1.150000 Total energy: -330.026826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.026826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.130107 (E_RNA) where: Base-Base interactions energy: -228.260 where: short stacking energy: -93.035 Base-Backbone interact. energy: -0.361 local terms energy: -101.509418 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -21.965 flat angles P-C4'-P energy: -12.891 tors. eta vs tors. theta energy: -18.917 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 876 Temperature: 1.200000 Total energy: -310.417720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.417720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.509315 (E_RNA) where: Base-Base interactions energy: -214.685 where: short stacking energy: -84.795 Base-Backbone interact. energy: -0.738 local terms energy: -95.086327 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -15.664 flat angles P-C4'-P energy: -13.641 tors. eta vs tors. theta energy: -16.311 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 876 Temperature: 1.250000 Total energy: -304.251312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.251312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.385151 (E_RNA) where: Base-Base interactions energy: -196.797 where: short stacking energy: -75.403 Base-Backbone interact. energy: 0.862 local terms energy: -108.450007 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -24.915 flat angles C4'-P-C4' energy: -24.887 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -13.805 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 876 Temperature: 1.300000 Total energy: -280.391931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.391931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.318098 (E_RNA) where: Base-Base interactions energy: -193.194 where: short stacking energy: -73.545 Base-Backbone interact. energy: -1.262 local terms energy: -86.862367 where: bonds (distance) C4'-P energy: -21.161 bonds (distance) P-C4' energy: -24.826 flat angles C4'-P-C4' energy: -18.802 flat angles P-C4'-P energy: -11.245 tors. eta vs tors. theta energy: -10.828 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 876 Temperature: 1.350000 Total energy: -274.368201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.368201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.349583 (E_RNA) where: Base-Base interactions energy: -201.947 where: short stacking energy: -87.560 Base-Backbone interact. energy: -1.048 local terms energy: -79.354395 where: bonds (distance) C4'-P energy: -17.172 bonds (distance) P-C4' energy: -12.453 flat angles C4'-P-C4' energy: -20.630 flat angles P-C4'-P energy: -13.379 tors. eta vs tors. theta energy: -15.721 Dist. restrs. and SS energy: 7.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 877 Temperature: 0.900000 Total energy: -419.303863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.303863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.376570 (E_RNA) where: Base-Base interactions energy: -294.306 where: short stacking energy: -127.335 Base-Backbone interact. energy: -1.010 local terms energy: -124.061413 where: bonds (distance) C4'-P energy: -17.198 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -24.925 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -33.098 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 877 Temperature: 0.950000 Total energy: -418.330542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.330542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.429648 (E_RNA) where: Base-Base interactions energy: -294.311 where: short stacking energy: -121.705 Base-Backbone interact. energy: -1.250 local terms energy: -122.868967 where: bonds (distance) C4'-P energy: -29.034 bonds (distance) P-C4' energy: -19.280 flat angles C4'-P-C4' energy: -24.409 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -33.245 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 877 Temperature: 1.000000 Total energy: -366.483267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.483267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.749737 (E_RNA) where: Base-Base interactions energy: -251.289 where: short stacking energy: -94.069 Base-Backbone interact. energy: 0.036 local terms energy: -115.497660 where: bonds (distance) C4'-P energy: -22.166 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: -19.689 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 877 Temperature: 1.050000 Total energy: -360.853372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.853372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.414359 (E_RNA) where: Base-Base interactions energy: -248.173 where: short stacking energy: -95.131 Base-Backbone interact. energy: -1.128 local terms energy: -112.113751 where: bonds (distance) C4'-P energy: -17.594 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -21.159 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 877 Temperature: 1.100000 Total energy: -382.843557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.843557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.015822 (E_RNA) where: Base-Base interactions energy: -264.788 where: short stacking energy: -109.906 Base-Backbone interact. energy: -1.140 local terms energy: -117.237837 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -22.086 flat angles C4'-P-C4' energy: -22.394 flat angles P-C4'-P energy: -17.863 tors. eta vs tors. theta energy: -29.422 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 877 Temperature: 1.150000 Total energy: -342.669425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.669425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.836695 (E_RNA) where: Base-Base interactions energy: -238.464 where: short stacking energy: -97.234 Base-Backbone interact. energy: -0.078 local terms energy: -104.295507 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -23.794 flat angles C4'-P-C4' energy: -21.016 flat angles P-C4'-P energy: -13.961 tors. eta vs tors. theta energy: -20.744 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 877 Temperature: 1.200000 Total energy: -310.323534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.323534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.550480 (E_RNA) where: Base-Base interactions energy: -211.514 where: short stacking energy: -78.298 Base-Backbone interact. energy: 2.467 local terms energy: -101.875953 where: bonds (distance) C4'-P energy: -23.169 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -23.010 flat angles P-C4'-P energy: -16.123 tors. eta vs tors. theta energy: -15.803 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 877 Temperature: 1.250000 Total energy: -287.793202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.793202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.891713 (E_RNA) where: Base-Base interactions energy: -203.711 where: short stacking energy: -72.789 Base-Backbone interact. energy: 2.210 local terms energy: -86.390241 where: bonds (distance) C4'-P energy: -17.717 bonds (distance) P-C4' energy: -25.459 flat angles C4'-P-C4' energy: -21.464 flat angles P-C4'-P energy: -14.238 tors. eta vs tors. theta energy: -7.513 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 877 Temperature: 1.300000 Total energy: -311.299353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.299353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.397029 (E_RNA) where: Base-Base interactions energy: -217.502 where: short stacking energy: -91.177 Base-Backbone interact. energy: -0.555 local terms energy: -93.340526 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -20.972 flat angles C4'-P-C4' energy: -21.734 flat angles P-C4'-P energy: -6.031 tors. eta vs tors. theta energy: -20.049 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 877 Temperature: 1.350000 Total energy: -260.355644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.355644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.711856 (E_RNA) where: Base-Base interactions energy: -190.409 where: short stacking energy: -73.179 Base-Backbone interact. energy: 2.511 local terms energy: -79.813579 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -21.604 flat angles C4'-P-C4' energy: -14.282 flat angles P-C4'-P energy: -11.018 tors. eta vs tors. theta energy: -9.950 Dist. restrs. and SS energy: 7.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 878 Temperature: 0.900000 Total energy: -425.000095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.000095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.070967 (E_RNA) where: Base-Base interactions energy: -296.012 where: short stacking energy: -128.253 Base-Backbone interact. energy: -1.320 local terms energy: -127.738198 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -24.668 flat angles P-C4'-P energy: -17.800 tors. eta vs tors. theta energy: -29.869 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 878 Temperature: 0.950000 Total energy: -417.399500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.399500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.663698 (E_RNA) where: Base-Base interactions energy: -296.020 where: short stacking energy: -128.810 Base-Backbone interact. energy: -1.890 local terms energy: -119.754392 where: bonds (distance) C4'-P energy: -20.473 bonds (distance) P-C4' energy: -20.121 flat angles C4'-P-C4' energy: -23.683 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -33.745 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 878 Temperature: 1.000000 Total energy: -379.620513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.620513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.739962 (E_RNA) where: Base-Base interactions energy: -260.293 where: short stacking energy: -104.565 Base-Backbone interact. energy: -1.037 local terms energy: -118.409412 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -23.851 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 878 Temperature: 1.050000 Total energy: -355.286104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.286104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.435590 (E_RNA) where: Base-Base interactions energy: -246.121 where: short stacking energy: -88.092 Base-Backbone interact. energy: 0.292 local terms energy: -109.938852 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -20.247 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -18.381 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 878 Temperature: 1.100000 Total energy: -358.799131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.799131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.870379 (E_RNA) where: Base-Base interactions energy: -248.032 where: short stacking energy: -99.746 Base-Backbone interact. energy: -1.186 local terms energy: -109.651690 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -21.602 flat angles C4'-P-C4' energy: -19.685 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -23.073 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 878 Temperature: 1.150000 Total energy: -347.885373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.885373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.097518 (E_RNA) where: Base-Base interactions energy: -237.342 where: short stacking energy: -98.489 Base-Backbone interact. energy: -0.436 local terms energy: -110.319608 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -24.340 flat angles P-C4'-P energy: -14.322 tors. eta vs tors. theta energy: -20.410 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 878 Temperature: 1.200000 Total energy: -308.110994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.110994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.110994 (E_RNA) where: Base-Base interactions energy: -208.435 where: short stacking energy: -76.779 Base-Backbone interact. energy: -0.986 local terms energy: -98.690195 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -22.115 flat angles C4'-P-C4' energy: -25.801 flat angles P-C4'-P energy: -14.883 tors. eta vs tors. theta energy: -11.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 878 Temperature: 1.250000 Total energy: -290.540311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.540311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.540612 (E_RNA) where: Base-Base interactions energy: -196.689 where: short stacking energy: -68.518 Base-Backbone interact. energy: -0.265 local terms energy: -95.587091 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -18.455 flat angles P-C4'-P energy: -15.746 tors. eta vs tors. theta energy: -13.580 Dist. restrs. and SS energy: 2.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 878 Temperature: 1.300000 Total energy: -262.783893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.783893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.341644 (E_RNA) where: Base-Base interactions energy: -186.256 where: short stacking energy: -79.379 Base-Backbone interact. energy: 0.003 local terms energy: -83.088829 where: bonds (distance) C4'-P energy: -17.023 bonds (distance) P-C4' energy: -22.857 flat angles C4'-P-C4' energy: -16.264 flat angles P-C4'-P energy: -14.119 tors. eta vs tors. theta energy: -12.825 Dist. restrs. and SS energy: 6.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 878 Temperature: 1.350000 Total energy: -280.110960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.110960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.216389 (E_RNA) where: Base-Base interactions energy: -195.070 where: short stacking energy: -70.757 Base-Backbone interact. energy: -1.594 local terms energy: -83.552316 where: bonds (distance) C4'-P energy: -16.370 bonds (distance) P-C4' energy: -23.602 flat angles C4'-P-C4' energy: -16.919 flat angles P-C4'-P energy: -10.251 tors. eta vs tors. theta energy: -16.410 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 879 Temperature: 0.900000 Total energy: -434.529523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.529523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.702457 (E_RNA) where: Base-Base interactions energy: -295.697 where: short stacking energy: -117.177 Base-Backbone interact. energy: -0.850 local terms energy: -138.155196 where: bonds (distance) C4'-P energy: -29.245 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -29.615 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 879 Temperature: 0.950000 Total energy: -395.754871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.754871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.840646 (E_RNA) where: Base-Base interactions energy: -266.230 where: short stacking energy: -104.283 Base-Backbone interact. energy: 0.492 local terms energy: -130.102915 where: bonds (distance) C4'-P energy: -27.173 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -28.105 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 879 Temperature: 1.000000 Total energy: -408.052002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.052002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.128015 (E_RNA) where: Base-Base interactions energy: -284.724 where: short stacking energy: -116.615 Base-Backbone interact. energy: -2.753 local terms energy: -120.651073 where: bonds (distance) C4'-P energy: -20.104 bonds (distance) P-C4' energy: -27.745 flat angles C4'-P-C4' energy: -24.144 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -28.213 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 879 Temperature: 1.050000 Total energy: -364.214058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.214058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.482325 (E_RNA) where: Base-Base interactions energy: -261.223 where: short stacking energy: -113.004 Base-Backbone interact. energy: -0.795 local terms energy: -102.464388 where: bonds (distance) C4'-P energy: -18.802 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -21.701 flat angles P-C4'-P energy: -10.629 tors. eta vs tors. theta energy: -25.028 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 879 Temperature: 1.100000 Total energy: -343.578422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.578422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.851230 (E_RNA) where: Base-Base interactions energy: -240.860 where: short stacking energy: -90.287 Base-Backbone interact. energy: 1.245 local terms energy: -104.235728 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -23.062 flat angles C4'-P-C4' energy: -21.646 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -16.699 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 879 Temperature: 1.150000 Total energy: -346.240750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.240750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.439878 (E_RNA) where: Base-Base interactions energy: -229.189 where: short stacking energy: -92.212 Base-Backbone interact. energy: -0.810 local terms energy: -116.440646 where: bonds (distance) C4'-P energy: -23.678 bonds (distance) P-C4' energy: -23.445 flat angles C4'-P-C4' energy: -20.695 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -27.191 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 879 Temperature: 1.200000 Total energy: -319.759825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.759825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.790371 (E_RNA) where: Base-Base interactions energy: -216.780 where: short stacking energy: -89.922 Base-Backbone interact. energy: 6.656 local terms energy: -109.666891 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -21.815 flat angles C4'-P-C4' energy: -20.546 flat angles P-C4'-P energy: -17.481 tors. eta vs tors. theta energy: -23.242 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 879 Temperature: 1.250000 Total energy: -277.695345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.695345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.544398 (E_RNA) where: Base-Base interactions energy: -194.708 where: short stacking energy: -72.289 Base-Backbone interact. energy: -0.651 local terms energy: -91.185333 where: bonds (distance) C4'-P energy: -19.774 bonds (distance) P-C4' energy: -19.290 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -15.539 tors. eta vs tors. theta energy: -8.282 Dist. restrs. and SS energy: 8.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 879 Temperature: 1.300000 Total energy: -282.553987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.553987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.038725 (E_RNA) where: Base-Base interactions energy: -195.581 where: short stacking energy: -70.105 Base-Backbone interact. energy: 0.446 local terms energy: -87.903693 where: bonds (distance) C4'-P energy: -13.888 bonds (distance) P-C4' energy: -22.635 flat angles C4'-P-C4' energy: -25.360 flat angles P-C4'-P energy: -16.194 tors. eta vs tors. theta energy: -9.827 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 879 Temperature: 1.350000 Total energy: -295.388915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.388915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.479332 (E_RNA) where: Base-Base interactions energy: -209.776 where: short stacking energy: -86.824 Base-Backbone interact. energy: -0.073 local terms energy: -85.630533 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -25.827 flat angles C4'-P-C4' energy: -15.471 flat angles P-C4'-P energy: -9.808 tors. eta vs tors. theta energy: -16.466 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 880 Temperature: 0.900000 Total energy: -407.959782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.959782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.066574 (E_RNA) where: Base-Base interactions energy: -296.130 where: short stacking energy: -127.074 Base-Backbone interact. energy: -2.210 local terms energy: -109.726761 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -18.567 flat angles C4'-P-C4' energy: -20.825 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -26.572 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 880 Temperature: 0.950000 Total energy: -400.317638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.317638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.474116 (E_RNA) where: Base-Base interactions energy: -272.973 where: short stacking energy: -110.255 Base-Backbone interact. energy: -1.069 local terms energy: -126.432517 where: bonds (distance) C4'-P energy: -23.756 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -19.155 tors. eta vs tors. theta energy: -26.303 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 880 Temperature: 1.000000 Total energy: -395.010392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.010392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.027988 (E_RNA) where: Base-Base interactions energy: -276.901 where: short stacking energy: -109.391 Base-Backbone interact. energy: -1.720 local terms energy: -116.407024 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -18.677 flat angles C4'-P-C4' energy: -24.307 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: -27.637 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 880 Temperature: 1.050000 Total energy: -376.804004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.804004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.952240 (E_RNA) where: Base-Base interactions energy: -261.509 where: short stacking energy: -108.634 Base-Backbone interact. energy: -0.953 local terms energy: -114.489486 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -22.364 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -14.791 tors. eta vs tors. theta energy: -26.899 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 880 Temperature: 1.100000 Total energy: -351.524916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.524916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.662580 (E_RNA) where: Base-Base interactions energy: -246.244 where: short stacking energy: -101.623 Base-Backbone interact. energy: -0.393 local terms energy: -105.026118 where: bonds (distance) C4'-P energy: -25.094 bonds (distance) P-C4' energy: -22.381 flat angles C4'-P-C4' energy: -19.539 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -20.588 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 880 Temperature: 1.150000 Total energy: -337.025941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.025941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.282228 (E_RNA) where: Base-Base interactions energy: -230.904 where: short stacking energy: -90.690 Base-Backbone interact. energy: -0.814 local terms energy: -107.852613 where: bonds (distance) C4'-P energy: -19.376 bonds (distance) P-C4' energy: -25.307 flat angles C4'-P-C4' energy: -24.600 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -19.888 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.288 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 880 Temperature: 1.200000 Total energy: -297.802154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.802154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.907499 (E_RNA) where: Base-Base interactions energy: -217.003 where: short stacking energy: -88.550 Base-Backbone interact. energy: -0.086 local terms energy: -90.818114 where: bonds (distance) C4'-P energy: -19.518 bonds (distance) P-C4' energy: -21.885 flat angles C4'-P-C4' energy: -22.402 flat angles P-C4'-P energy: -11.974 tors. eta vs tors. theta energy: -15.040 Dist. restrs. and SS energy: 10.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 880 Temperature: 1.250000 Total energy: -324.477923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.477923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.530117 (E_RNA) where: Base-Base interactions energy: -223.147 where: short stacking energy: -94.167 Base-Backbone interact. energy: -0.881 local terms energy: -100.502836 where: bonds (distance) C4'-P energy: -13.369 bonds (distance) P-C4' energy: -24.344 flat angles C4'-P-C4' energy: -23.247 flat angles P-C4'-P energy: -18.224 tors. eta vs tors. theta energy: -21.319 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 880 Temperature: 1.300000 Total energy: -303.176931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.176931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.190192 (E_RNA) where: Base-Base interactions energy: -207.849 where: short stacking energy: -79.902 Base-Backbone interact. energy: 0.012 local terms energy: -95.353823 where: bonds (distance) C4'-P energy: -15.638 bonds (distance) P-C4' energy: -17.078 flat angles C4'-P-C4' energy: -25.040 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -19.643 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 880 Temperature: 1.350000 Total energy: -310.270847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.270847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.454790 (E_RNA) where: Base-Base interactions energy: -214.891 where: short stacking energy: -78.520 Base-Backbone interact. energy: 0.051 local terms energy: -95.614195 where: bonds (distance) C4'-P energy: -28.973 bonds (distance) P-C4' energy: -23.716 flat angles C4'-P-C4' energy: -20.542 flat angles P-C4'-P energy: -11.427 tors. eta vs tors. theta energy: -10.957 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 881 Temperature: 0.900000 Total energy: -422.079478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.079478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.132579 (E_RNA) where: Base-Base interactions energy: -302.894 where: short stacking energy: -130.453 Base-Backbone interact. energy: -0.999 local terms energy: -118.238817 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -23.607 flat angles C4'-P-C4' energy: -24.777 flat angles P-C4'-P energy: -15.106 tors. eta vs tors. theta energy: -29.131 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 881 Temperature: 0.950000 Total energy: -397.376432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.376432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.403676 (E_RNA) where: Base-Base interactions energy: -279.426 where: short stacking energy: -116.117 Base-Backbone interact. energy: -2.580 local terms energy: -115.397770 where: bonds (distance) C4'-P energy: -17.136 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -13.422 tors. eta vs tors. theta energy: -29.330 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 881 Temperature: 1.000000 Total energy: -387.445850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.445850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.591390 (E_RNA) where: Base-Base interactions energy: -269.205 where: short stacking energy: -108.013 Base-Backbone interact. energy: -0.978 local terms energy: -117.408441 where: bonds (distance) C4'-P energy: -20.738 bonds (distance) P-C4' energy: -27.978 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -15.918 tors. eta vs tors. theta energy: -22.769 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 881 Temperature: 1.050000 Total energy: -381.758328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.758328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.066648 (E_RNA) where: Base-Base interactions energy: -270.568 where: short stacking energy: -113.142 Base-Backbone interact. energy: -0.623 local terms energy: -110.875542 where: bonds (distance) C4'-P energy: -19.143 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -23.661 flat angles P-C4'-P energy: -13.385 tors. eta vs tors. theta energy: -30.673 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 881 Temperature: 1.100000 Total energy: -340.140390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.140390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.257803 (E_RNA) where: Base-Base interactions energy: -236.673 where: short stacking energy: -96.970 Base-Backbone interact. energy: -0.263 local terms energy: -103.321366 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -20.659 flat angles P-C4'-P energy: -14.833 tors. eta vs tors. theta energy: -19.774 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 881 Temperature: 1.150000 Total energy: -349.209985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.209985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.312732 (E_RNA) where: Base-Base interactions energy: -241.049 where: short stacking energy: -97.951 Base-Backbone interact. energy: -0.342 local terms energy: -113.593349 where: bonds (distance) C4'-P energy: -27.669 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -24.816 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -15.234 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.672 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 881 Temperature: 1.200000 Total energy: -281.552074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.552074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.255073 (E_RNA) where: Base-Base interactions energy: -196.990 where: short stacking energy: -79.821 Base-Backbone interact. energy: -0.947 local terms energy: -90.317716 where: bonds (distance) C4'-P energy: -21.247 bonds (distance) P-C4' energy: -18.965 flat angles C4'-P-C4' energy: -25.534 flat angles P-C4'-P energy: -12.146 tors. eta vs tors. theta energy: -12.426 Dist. restrs. and SS energy: 6.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 881 Temperature: 1.250000 Total energy: -308.642631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.642631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.013496 (E_RNA) where: Base-Base interactions energy: -217.754 where: short stacking energy: -83.487 Base-Backbone interact. energy: 2.528 local terms energy: -93.787941 where: bonds (distance) C4'-P energy: -18.062 bonds (distance) P-C4' energy: -20.844 flat angles C4'-P-C4' energy: -24.613 flat angles P-C4'-P energy: -12.397 tors. eta vs tors. theta energy: -17.873 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 881 Temperature: 1.300000 Total energy: -294.272344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.272344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.636859 (E_RNA) where: Base-Base interactions energy: -206.435 where: short stacking energy: -83.463 Base-Backbone interact. energy: 0.960 local terms energy: -89.161975 where: bonds (distance) C4'-P energy: -15.355 bonds (distance) P-C4' energy: -21.094 flat angles C4'-P-C4' energy: -21.884 flat angles P-C4'-P energy: -15.359 tors. eta vs tors. theta energy: -15.470 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 881 Temperature: 1.350000 Total energy: -296.478837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.478837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.761312 (E_RNA) where: Base-Base interactions energy: -212.545 where: short stacking energy: -85.303 Base-Backbone interact. energy: 1.195 local terms energy: -85.411280 where: bonds (distance) C4'-P energy: -18.829 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -14.271 flat angles P-C4'-P energy: -10.819 tors. eta vs tors. theta energy: -14.086 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 882 Temperature: 0.900000 Total energy: -425.511463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.511463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.798281 (E_RNA) where: Base-Base interactions energy: -294.900 where: short stacking energy: -129.641 Base-Backbone interact. energy: -2.044 local terms energy: -129.660180 where: bonds (distance) C4'-P energy: -28.754 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -25.318 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -30.638 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.806 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 882 Temperature: 0.950000 Total energy: -423.211703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.211703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.253400 (E_RNA) where: Base-Base interactions energy: -287.446 where: short stacking energy: -119.396 Base-Backbone interact. energy: -1.719 local terms energy: -134.089061 where: bonds (distance) C4'-P energy: -26.605 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -29.810 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -32.808 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 882 Temperature: 1.000000 Total energy: -392.004947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.004947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.045000 (E_RNA) where: Base-Base interactions energy: -264.977 where: short stacking energy: -114.704 Base-Backbone interact. energy: -0.672 local terms energy: -126.395993 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -24.003 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -18.256 tors. eta vs tors. theta energy: -30.402 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 882 Temperature: 1.050000 Total energy: -377.224593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.224593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.232911 (E_RNA) where: Base-Base interactions energy: -260.509 where: short stacking energy: -107.742 Base-Backbone interact. energy: -1.895 local terms energy: -114.828470 where: bonds (distance) C4'-P energy: -20.473 bonds (distance) P-C4' energy: -20.487 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -18.932 tors. eta vs tors. theta energy: -25.265 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 882 Temperature: 1.100000 Total energy: -350.683230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.683230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.834981 (E_RNA) where: Base-Base interactions energy: -242.517 where: short stacking energy: -91.720 Base-Backbone interact. energy: -0.643 local terms energy: -114.174865 where: bonds (distance) C4'-P energy: -24.845 bonds (distance) P-C4' energy: -26.894 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -12.104 tors. eta vs tors. theta energy: -21.817 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.500 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 882 Temperature: 1.150000 Total energy: -339.559671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.559671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.881956 (E_RNA) where: Base-Base interactions energy: -236.411 where: short stacking energy: -99.785 Base-Backbone interact. energy: 0.857 local terms energy: -104.327235 where: bonds (distance) C4'-P energy: -16.278 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -25.336 flat angles P-C4'-P energy: -14.705 tors. eta vs tors. theta energy: -21.267 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 882 Temperature: 1.200000 Total energy: -294.919573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.919573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.492850 (E_RNA) where: Base-Base interactions energy: -208.915 where: short stacking energy: -91.177 Base-Backbone interact. energy: 1.002 local terms energy: -94.579348 where: bonds (distance) C4'-P energy: -21.152 bonds (distance) P-C4' energy: -20.420 flat angles C4'-P-C4' energy: -23.522 flat angles P-C4'-P energy: -12.955 tors. eta vs tors. theta energy: -16.531 Dist. restrs. and SS energy: 7.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 882 Temperature: 1.250000 Total energy: -322.532110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.532110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.687588 (E_RNA) where: Base-Base interactions energy: -219.159 where: short stacking energy: -87.724 Base-Backbone interact. energy: 0.824 local terms energy: -104.353332 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -22.912 flat angles P-C4'-P energy: -14.254 tors. eta vs tors. theta energy: -17.649 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 882 Temperature: 1.300000 Total energy: -309.240866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.240866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.403628 (E_RNA) where: Base-Base interactions energy: -211.981 where: short stacking energy: -77.219 Base-Backbone interact. energy: 0.488 local terms energy: -98.490748 where: bonds (distance) C4'-P energy: -16.440 bonds (distance) P-C4' energy: -21.602 flat angles C4'-P-C4' energy: -21.768 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -19.254 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.580 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 882 Temperature: 1.350000 Total energy: -285.752551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.752551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.337171 (E_RNA) where: Base-Base interactions energy: -211.069 where: short stacking energy: -78.652 Base-Backbone interact. energy: 0.824 local terms energy: -76.092906 where: bonds (distance) C4'-P energy: -17.716 bonds (distance) P-C4' energy: -18.244 flat angles C4'-P-C4' energy: -17.405 flat angles P-C4'-P energy: -7.782 tors. eta vs tors. theta energy: -14.947 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 883 Temperature: 0.900000 Total energy: -425.679362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.679362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.774179 (E_RNA) where: Base-Base interactions energy: -293.120 where: short stacking energy: -121.866 Base-Backbone interact. energy: -2.403 local terms energy: -130.481070 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -32.084 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 883 Temperature: 0.950000 Total energy: -425.773881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.773881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.008982 (E_RNA) where: Base-Base interactions energy: -293.761 where: short stacking energy: -123.563 Base-Backbone interact. energy: -0.705 local terms energy: -131.542727 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -26.391 flat angles P-C4'-P energy: -16.444 tors. eta vs tors. theta energy: -32.504 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 883 Temperature: 1.000000 Total energy: -383.201566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.201566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.376316 (E_RNA) where: Base-Base interactions energy: -261.392 where: short stacking energy: -114.603 Base-Backbone interact. energy: -1.055 local terms energy: -120.928896 where: bonds (distance) C4'-P energy: -26.046 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -20.947 flat angles P-C4'-P energy: -14.736 tors. eta vs tors. theta energy: -32.765 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 883 Temperature: 1.050000 Total energy: -379.957742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.957742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.964907 (E_RNA) where: Base-Base interactions energy: -268.609 where: short stacking energy: -102.782 Base-Backbone interact. energy: -1.078 local terms energy: -110.278028 where: bonds (distance) C4'-P energy: -23.798 bonds (distance) P-C4' energy: -16.593 flat angles C4'-P-C4' energy: -23.788 flat angles P-C4'-P energy: -16.888 tors. eta vs tors. theta energy: -29.211 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 883 Temperature: 1.100000 Total energy: -370.988945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.988945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.092037 (E_RNA) where: Base-Base interactions energy: -257.047 where: short stacking energy: -113.440 Base-Backbone interact. energy: -1.077 local terms energy: -115.763452 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -23.909 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -25.970 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.795 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 883 Temperature: 1.150000 Total energy: -327.963990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.963990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.066418 (E_RNA) where: Base-Base interactions energy: -230.612 where: short stacking energy: -94.089 Base-Backbone interact. energy: -0.533 local terms energy: -96.921322 where: bonds (distance) C4'-P energy: -27.180 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -15.473 flat angles P-C4'-P energy: -10.207 tors. eta vs tors. theta energy: -19.724 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 883 Temperature: 1.200000 Total energy: -286.077792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.077792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.066386 (E_RNA) where: Base-Base interactions energy: -197.746 where: short stacking energy: -77.706 Base-Backbone interact. energy: 2.289 local terms energy: -101.609115 where: bonds (distance) C4'-P energy: -15.046 bonds (distance) P-C4' energy: -29.182 flat angles C4'-P-C4' energy: -26.290 flat angles P-C4'-P energy: -13.238 tors. eta vs tors. theta energy: -17.853 Dist. restrs. and SS energy: 10.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 883 Temperature: 1.250000 Total energy: -305.808666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.808666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.285071 (E_RNA) where: Base-Base interactions energy: -200.949 where: short stacking energy: -71.494 Base-Backbone interact. energy: -0.124 local terms energy: -105.212208 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -27.090 flat angles C4'-P-C4' energy: -18.781 flat angles P-C4'-P energy: -14.993 tors. eta vs tors. theta energy: -18.845 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 883 Temperature: 1.300000 Total energy: -318.886399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.886399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.133417 (E_RNA) where: Base-Base interactions energy: -205.805 where: short stacking energy: -79.918 Base-Backbone interact. energy: -0.538 local terms energy: -112.789552 where: bonds (distance) C4'-P energy: -16.507 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -27.152 flat angles P-C4'-P energy: -17.927 tors. eta vs tors. theta energy: -22.898 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 883 Temperature: 1.350000 Total energy: -282.514169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.514169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.352135 (E_RNA) where: Base-Base interactions energy: -203.015 where: short stacking energy: -70.840 Base-Backbone interact. energy: -0.679 local terms energy: -79.658492 where: bonds (distance) C4'-P energy: -19.167 bonds (distance) P-C4' energy: -18.256 flat angles C4'-P-C4' energy: -15.417 flat angles P-C4'-P energy: -11.111 tors. eta vs tors. theta energy: -15.708 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 884 Temperature: 0.900000 Total energy: -430.679901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.679901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.955213 (E_RNA) where: Base-Base interactions energy: -294.648 where: short stacking energy: -125.530 Base-Backbone interact. energy: -1.472 local terms energy: -134.834539 where: bonds (distance) C4'-P energy: -28.269 bonds (distance) P-C4' energy: -31.289 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -11.933 tors. eta vs tors. theta energy: -34.869 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 884 Temperature: 0.950000 Total energy: -419.630055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.630055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.891761 (E_RNA) where: Base-Base interactions energy: -296.190 where: short stacking energy: -132.663 Base-Backbone interact. energy: -2.305 local terms energy: -122.105030 where: bonds (distance) C4'-P energy: -22.257 bonds (distance) P-C4' energy: -24.659 flat angles C4'-P-C4' energy: -24.742 flat angles P-C4'-P energy: -18.040 tors. eta vs tors. theta energy: -32.407 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.708 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 884 Temperature: 1.000000 Total energy: -375.801640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.801640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.044639 (E_RNA) where: Base-Base interactions energy: -256.094 where: short stacking energy: -106.893 Base-Backbone interact. energy: -1.800 local terms energy: -118.150859 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -19.478 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -24.941 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 884 Temperature: 1.050000 Total energy: -392.163529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.163529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.360870 (E_RNA) where: Base-Base interactions energy: -269.662 where: short stacking energy: -116.106 Base-Backbone interact. energy: -0.805 local terms energy: -121.893629 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -30.401 flat angles C4'-P-C4' energy: -23.602 flat angles P-C4'-P energy: -11.466 tors. eta vs tors. theta energy: -33.074 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 884 Temperature: 1.100000 Total energy: -353.150103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.150103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.150103 (E_RNA) where: Base-Base interactions energy: -240.587 where: short stacking energy: -101.626 Base-Backbone interact. energy: -0.448 local terms energy: -112.115342 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -20.859 flat angles C4'-P-C4' energy: -27.283 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: -24.530 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 884 Temperature: 1.150000 Total energy: -320.740526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.740526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.770708 (E_RNA) where: Base-Base interactions energy: -233.823 where: short stacking energy: -88.328 Base-Backbone interact. energy: -1.843 local terms energy: -85.143020 where: bonds (distance) C4'-P energy: -16.771 bonds (distance) P-C4' energy: -21.497 flat angles C4'-P-C4' energy: -14.417 flat angles P-C4'-P energy: -14.985 tors. eta vs tors. theta energy: -17.472 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 884 Temperature: 1.200000 Total energy: -323.939179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.939179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.263857 (E_RNA) where: Base-Base interactions energy: -212.874 where: short stacking energy: -86.048 Base-Backbone interact. energy: 0.546 local terms energy: -111.935501 where: bonds (distance) C4'-P energy: -21.264 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -27.598 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -19.421 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 884 Temperature: 1.250000 Total energy: -270.051297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.051297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.755699 (E_RNA) where: Base-Base interactions energy: -190.108 where: short stacking energy: -79.974 Base-Backbone interact. energy: -1.732 local terms energy: -83.915118 where: bonds (distance) C4'-P energy: -9.642 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -20.662 flat angles P-C4'-P energy: -14.565 tors. eta vs tors. theta energy: -10.787 Dist. restrs. and SS energy: 5.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 884 Temperature: 1.300000 Total energy: -315.802765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.802765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.947185 (E_RNA) where: Base-Base interactions energy: -219.358 where: short stacking energy: -86.719 Base-Backbone interact. energy: -0.273 local terms energy: -96.316564 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -21.967 flat angles C4'-P-C4' energy: -23.032 flat angles P-C4'-P energy: -12.911 tors. eta vs tors. theta energy: -17.231 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 884 Temperature: 1.350000 Total energy: -286.352500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.352500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.449140 (E_RNA) where: Base-Base interactions energy: -194.756 where: short stacking energy: -75.015 Base-Backbone interact. energy: 1.856 local terms energy: -93.548576 where: bonds (distance) C4'-P energy: -24.758 bonds (distance) P-C4' energy: -24.549 flat angles C4'-P-C4' energy: -24.802 flat angles P-C4'-P energy: -5.929 tors. eta vs tors. theta energy: -13.511 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 885 Temperature: 0.900000 Total energy: -422.995463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.995463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.040922 (E_RNA) where: Base-Base interactions energy: -293.634 where: short stacking energy: -124.451 Base-Backbone interact. energy: -1.862 local terms energy: -127.545384 where: bonds (distance) C4'-P energy: -22.895 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -18.600 tors. eta vs tors. theta energy: -30.228 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 885 Temperature: 0.950000 Total energy: -418.441516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.441516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.565315 (E_RNA) where: Base-Base interactions energy: -290.982 where: short stacking energy: -120.096 Base-Backbone interact. energy: -3.103 local terms energy: -124.735836 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -20.065 flat angles P-C4'-P energy: -16.977 tors. eta vs tors. theta energy: -32.334 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 885 Temperature: 1.000000 Total energy: -373.842034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.842034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.931785 (E_RNA) where: Base-Base interactions energy: -261.985 where: short stacking energy: -103.398 Base-Backbone interact. energy: -1.664 local terms energy: -110.282741 where: bonds (distance) C4'-P energy: -19.976 bonds (distance) P-C4' energy: -21.786 flat angles C4'-P-C4' energy: -25.134 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -22.230 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 885 Temperature: 1.050000 Total energy: -363.522417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.522417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.672374 (E_RNA) where: Base-Base interactions energy: -241.970 where: short stacking energy: -102.152 Base-Backbone interact. energy: -0.632 local terms energy: -121.524186 where: bonds (distance) C4'-P energy: -28.302 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -22.710 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -24.055 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 885 Temperature: 1.100000 Total energy: -380.092717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.092717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.292596 (E_RNA) where: Base-Base interactions energy: -269.619 where: short stacking energy: -107.124 Base-Backbone interact. energy: -0.913 local terms energy: -109.761086 where: bonds (distance) C4'-P energy: -21.203 bonds (distance) P-C4' energy: -23.847 flat angles C4'-P-C4' energy: -25.104 flat angles P-C4'-P energy: -15.416 tors. eta vs tors. theta energy: -24.192 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 885 Temperature: 1.150000 Total energy: -317.950310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.950310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.007189 (E_RNA) where: Base-Base interactions energy: -225.519 where: short stacking energy: -95.674 Base-Backbone interact. energy: -0.695 local terms energy: -91.793556 where: bonds (distance) C4'-P energy: -18.747 bonds (distance) P-C4' energy: -23.074 flat angles C4'-P-C4' energy: -18.597 flat angles P-C4'-P energy: -11.156 tors. eta vs tors. theta energy: -20.219 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 885 Temperature: 1.200000 Total energy: -321.325607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.325607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.621645 (E_RNA) where: Base-Base interactions energy: -217.546 where: short stacking energy: -83.145 Base-Backbone interact. energy: -0.251 local terms energy: -103.824843 where: bonds (distance) C4'-P energy: -18.858 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -23.206 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -20.072 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 885 Temperature: 1.250000 Total energy: -317.192706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.192706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.332147 (E_RNA) where: Base-Base interactions energy: -215.982 where: short stacking energy: -84.421 Base-Backbone interact. energy: -0.754 local terms energy: -100.596848 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -22.478 flat angles C4'-P-C4' energy: -26.246 flat angles P-C4'-P energy: -16.168 tors. eta vs tors. theta energy: -14.743 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 885 Temperature: 1.300000 Total energy: -276.700444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.700444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.715451 (E_RNA) where: Base-Base interactions energy: -189.802 where: short stacking energy: -72.616 Base-Backbone interact. energy: -0.729 local terms energy: -93.185190 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -27.417 flat angles C4'-P-C4' energy: -21.296 flat angles P-C4'-P energy: -13.319 tors. eta vs tors. theta energy: -7.279 Dist. restrs. and SS energy: 7.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 885 Temperature: 1.350000 Total energy: -288.679278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.679278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.467966 (E_RNA) where: Base-Base interactions energy: -196.966 where: short stacking energy: -79.216 Base-Backbone interact. energy: -1.171 local terms energy: -91.331308 where: bonds (distance) C4'-P energy: -16.193 bonds (distance) P-C4' energy: -22.516 flat angles C4'-P-C4' energy: -21.741 flat angles P-C4'-P energy: -15.248 tors. eta vs tors. theta energy: -15.633 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 886 Temperature: 0.900000 Total energy: -434.225864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.225864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.327452 (E_RNA) where: Base-Base interactions energy: -301.148 where: short stacking energy: -131.997 Base-Backbone interact. energy: -1.202 local terms energy: -131.977977 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -14.751 tors. eta vs tors. theta energy: -34.533 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 886 Temperature: 0.950000 Total energy: -412.147428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.147428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.426810 (E_RNA) where: Base-Base interactions energy: -285.974 where: short stacking energy: -123.860 Base-Backbone interact. energy: -1.730 local terms energy: -124.723007 where: bonds (distance) C4'-P energy: -19.438 bonds (distance) P-C4' energy: -24.647 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -33.339 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 886 Temperature: 1.000000 Total energy: -375.394163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.394163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.793527 (E_RNA) where: Base-Base interactions energy: -253.340 where: short stacking energy: -111.152 Base-Backbone interact. energy: -0.905 local terms energy: -121.879139 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -31.166 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -13.822 tors. eta vs tors. theta energy: -25.408 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 886 Temperature: 1.050000 Total energy: -372.922143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.922143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.981622 (E_RNA) where: Base-Base interactions energy: -256.046 where: short stacking energy: -107.203 Base-Backbone interact. energy: -0.985 local terms energy: -115.949843 where: bonds (distance) C4'-P energy: -23.840 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -25.691 flat angles P-C4'-P energy: -15.925 tors. eta vs tors. theta energy: -24.900 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 886 Temperature: 1.100000 Total energy: -374.075223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.075223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.192119 (E_RNA) where: Base-Base interactions energy: -275.423 where: short stacking energy: -115.308 Base-Backbone interact. energy: -0.847 local terms energy: -97.921348 where: bonds (distance) C4'-P energy: -19.149 bonds (distance) P-C4' energy: -20.667 flat angles C4'-P-C4' energy: -20.208 flat angles P-C4'-P energy: -12.076 tors. eta vs tors. theta energy: -25.821 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 886 Temperature: 1.150000 Total energy: -319.110956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.110956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.130611 (E_RNA) where: Base-Base interactions energy: -212.949 where: short stacking energy: -80.331 Base-Backbone interact. energy: -0.442 local terms energy: -105.739487 where: bonds (distance) C4'-P energy: -22.978 bonds (distance) P-C4' energy: -28.200 flat angles C4'-P-C4' energy: -23.487 flat angles P-C4'-P energy: -16.770 tors. eta vs tors. theta energy: -14.305 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 886 Temperature: 1.200000 Total energy: -332.569310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.569310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.650471 (E_RNA) where: Base-Base interactions energy: -227.297 where: short stacking energy: -87.936 Base-Backbone interact. energy: -0.563 local terms energy: -104.790542 where: bonds (distance) C4'-P energy: -17.507 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -24.453 flat angles P-C4'-P energy: -12.655 tors. eta vs tors. theta energy: -22.621 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 886 Temperature: 1.250000 Total energy: -327.643744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.643744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.891641 (E_RNA) where: Base-Base interactions energy: -229.219 where: short stacking energy: -90.666 Base-Backbone interact. energy: -0.130 local terms energy: -98.542837 where: bonds (distance) C4'-P energy: -18.195 bonds (distance) P-C4' energy: -23.298 flat angles C4'-P-C4' energy: -22.760 flat angles P-C4'-P energy: -15.493 tors. eta vs tors. theta energy: -18.797 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 886 Temperature: 1.300000 Total energy: -305.100163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.100163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.136797 (E_RNA) where: Base-Base interactions energy: -213.080 where: short stacking energy: -72.065 Base-Backbone interact. energy: -1.521 local terms energy: -90.535891 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -21.341 flat angles C4'-P-C4' energy: -23.828 flat angles P-C4'-P energy: -9.133 tors. eta vs tors. theta energy: -13.630 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 886 Temperature: 1.350000 Total energy: -261.262444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.262444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.069953 (E_RNA) where: Base-Base interactions energy: -186.242 where: short stacking energy: -75.803 Base-Backbone interact. energy: 0.016 local terms energy: -82.844514 where: bonds (distance) C4'-P energy: -9.448 bonds (distance) P-C4' energy: -24.304 flat angles C4'-P-C4' energy: -22.198 flat angles P-C4'-P energy: -10.264 tors. eta vs tors. theta energy: -16.630 Dist. restrs. and SS energy: 7.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 887 Temperature: 0.900000 Total energy: -439.897244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.897244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.999279 (E_RNA) where: Base-Base interactions energy: -300.854 where: short stacking energy: -128.953 Base-Backbone interact. energy: -2.196 local terms energy: -137.053124 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -34.612 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 887 Temperature: 0.950000 Total energy: -410.919717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.919717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.146681 (E_RNA) where: Base-Base interactions energy: -279.036 where: short stacking energy: -123.919 Base-Backbone interact. energy: -1.950 local terms energy: -130.160973 where: bonds (distance) C4'-P energy: -20.267 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -27.997 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -34.108 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 887 Temperature: 1.000000 Total energy: -367.185971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.185971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.688247 (E_RNA) where: Base-Base interactions energy: -245.017 where: short stacking energy: -98.550 Base-Backbone interact. energy: -0.652 local terms energy: -122.113208 where: bonds (distance) C4'-P energy: -22.352 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -28.650 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -23.433 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 887 Temperature: 1.050000 Total energy: -380.395377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.395377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.395377 (E_RNA) where: Base-Base interactions energy: -263.062 where: short stacking energy: -108.388 Base-Backbone interact. energy: -1.304 local terms energy: -116.028671 where: bonds (distance) C4'-P energy: -19.496 bonds (distance) P-C4' energy: -29.158 flat angles C4'-P-C4' energy: -27.495 flat angles P-C4'-P energy: -13.039 tors. eta vs tors. theta energy: -26.841 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 887 Temperature: 1.100000 Total energy: -371.742552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.742552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.026927 (E_RNA) where: Base-Base interactions energy: -266.140 where: short stacking energy: -107.535 Base-Backbone interact. energy: -1.248 local terms energy: -104.639058 where: bonds (distance) C4'-P energy: -17.296 bonds (distance) P-C4' energy: -24.323 flat angles C4'-P-C4' energy: -25.315 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -19.920 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 887 Temperature: 1.150000 Total energy: -326.963477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.963477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.214208 (E_RNA) where: Base-Base interactions energy: -225.619 where: short stacking energy: -91.932 Base-Backbone interact. energy: -1.282 local terms energy: -100.313483 where: bonds (distance) C4'-P energy: -19.155 bonds (distance) P-C4' energy: -19.045 flat angles C4'-P-C4' energy: -24.853 flat angles P-C4'-P energy: -15.515 tors. eta vs tors. theta energy: -21.746 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 887 Temperature: 1.200000 Total energy: -314.742334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.742334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.978193 (E_RNA) where: Base-Base interactions energy: -226.553 where: short stacking energy: -89.150 Base-Backbone interact. energy: -0.156 local terms energy: -88.269384 where: bonds (distance) C4'-P energy: -7.908 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -19.876 flat angles P-C4'-P energy: -12.685 tors. eta vs tors. theta energy: -21.406 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 887 Temperature: 1.250000 Total energy: -304.506967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.506967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.933667 (E_RNA) where: Base-Base interactions energy: -214.035 where: short stacking energy: -80.861 Base-Backbone interact. energy: 0.729 local terms energy: -91.627392 where: bonds (distance) C4'-P energy: -15.761 bonds (distance) P-C4' energy: -18.963 flat angles C4'-P-C4' energy: -17.725 flat angles P-C4'-P energy: -17.961 tors. eta vs tors. theta energy: -21.218 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 887 Temperature: 1.300000 Total energy: -285.764811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.764811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.177411 (E_RNA) where: Base-Base interactions energy: -199.541 where: short stacking energy: -73.956 Base-Backbone interact. energy: -1.206 local terms energy: -85.430432 where: bonds (distance) C4'-P energy: -14.986 bonds (distance) P-C4' energy: -22.219 flat angles C4'-P-C4' energy: -26.642 flat angles P-C4'-P energy: -7.498 tors. eta vs tors. theta energy: -14.085 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 887 Temperature: 1.350000 Total energy: -293.548205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.548205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.180295 (E_RNA) where: Base-Base interactions energy: -211.311 where: short stacking energy: -93.171 Base-Backbone interact. energy: -0.886 local terms energy: -87.983578 where: bonds (distance) C4'-P energy: -20.920 bonds (distance) P-C4' energy: -21.660 flat angles C4'-P-C4' energy: -15.574 flat angles P-C4'-P energy: -11.350 tors. eta vs tors. theta energy: -18.480 Dist. restrs. and SS energy: 6.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 888 Temperature: 0.900000 Total energy: -420.381403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.381403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.453008 (E_RNA) where: Base-Base interactions energy: -296.465 where: short stacking energy: -123.197 Base-Backbone interact. energy: -2.258 local terms energy: -121.729332 where: bonds (distance) C4'-P energy: -24.258 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -25.654 flat angles P-C4'-P energy: -15.817 tors. eta vs tors. theta energy: -30.813 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 888 Temperature: 0.950000 Total energy: -423.264222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.264222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.424164 (E_RNA) where: Base-Base interactions energy: -287.441 where: short stacking energy: -128.365 Base-Backbone interact. energy: -2.542 local terms energy: -134.184667 where: bonds (distance) C4'-P energy: -29.082 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -31.421 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.743 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 888 Temperature: 1.000000 Total energy: -382.912602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.912602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.991394 (E_RNA) where: Base-Base interactions energy: -273.298 where: short stacking energy: -121.741 Base-Backbone interact. energy: -1.011 local terms energy: -108.682031 where: bonds (distance) C4'-P energy: -16.383 bonds (distance) P-C4' energy: -21.139 flat angles C4'-P-C4' energy: -20.949 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -29.858 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 888 Temperature: 1.050000 Total energy: -352.705064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.705064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.198897 (E_RNA) where: Base-Base interactions energy: -241.980 where: short stacking energy: -91.289 Base-Backbone interact. energy: -0.607 local terms energy: -110.611656 where: bonds (distance) C4'-P energy: -25.500 bonds (distance) P-C4' energy: -28.139 flat angles C4'-P-C4' energy: -21.980 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -17.136 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 888 Temperature: 1.100000 Total energy: -343.042114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.042114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.159701 (E_RNA) where: Base-Base interactions energy: -249.019 where: short stacking energy: -94.736 Base-Backbone interact. energy: -0.099 local terms energy: -94.041452 where: bonds (distance) C4'-P energy: -19.938 bonds (distance) P-C4' energy: -13.916 flat angles C4'-P-C4' energy: -22.499 flat angles P-C4'-P energy: -14.666 tors. eta vs tors. theta energy: -23.022 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 888 Temperature: 1.150000 Total energy: -318.556062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.556062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.746446 (E_RNA) where: Base-Base interactions energy: -228.913 where: short stacking energy: -90.180 Base-Backbone interact. energy: -0.568 local terms energy: -89.331479 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -22.804 flat angles C4'-P-C4' energy: -20.775 flat angles P-C4'-P energy: -1.658 tors. eta vs tors. theta energy: -20.337 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 888 Temperature: 1.200000 Total energy: -333.897401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.897401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.113711 (E_RNA) where: Base-Base interactions energy: -233.945 where: short stacking energy: -88.608 Base-Backbone interact. energy: -0.542 local terms energy: -99.626402 where: bonds (distance) C4'-P energy: -19.607 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -23.265 flat angles P-C4'-P energy: -15.776 tors. eta vs tors. theta energy: -20.341 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 888 Temperature: 1.250000 Total energy: -322.954989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.954989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.290666 (E_RNA) where: Base-Base interactions energy: -211.853 where: short stacking energy: -99.562 Base-Backbone interact. energy: -0.115 local terms energy: -111.322636 where: bonds (distance) C4'-P energy: -22.837 bonds (distance) P-C4' energy: -24.857 flat angles C4'-P-C4' energy: -24.652 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -20.565 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 888 Temperature: 1.300000 Total energy: -291.695593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.695593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.827875 (E_RNA) where: Base-Base interactions energy: -204.316 where: short stacking energy: -85.154 Base-Backbone interact. energy: -0.518 local terms energy: -93.147939 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -16.138 flat angles C4'-P-C4' energy: -22.163 flat angles P-C4'-P energy: -11.720 tors. eta vs tors. theta energy: -19.678 Dist. restrs. and SS energy: 6.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 888 Temperature: 1.350000 Total energy: -289.946945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.946945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.063251 (E_RNA) where: Base-Base interactions energy: -202.084 where: short stacking energy: -83.346 Base-Backbone interact. energy: -1.974 local terms energy: -87.005319 where: bonds (distance) C4'-P energy: -15.253 bonds (distance) P-C4' energy: -31.836 flat angles C4'-P-C4' energy: -20.002 flat angles P-C4'-P energy: -5.379 tors. eta vs tors. theta energy: -14.535 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 889 Temperature: 0.900000 Total energy: -415.552562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.552562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.593568 (E_RNA) where: Base-Base interactions energy: -289.522 where: short stacking energy: -117.200 Base-Backbone interact. energy: -1.649 local terms energy: -124.422528 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -26.902 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -29.304 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 889 Temperature: 0.950000 Total energy: -430.452710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.452710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.611532 (E_RNA) where: Base-Base interactions energy: -296.735 where: short stacking energy: -121.871 Base-Backbone interact. energy: -3.156 local terms energy: -131.968500 where: bonds (distance) C4'-P energy: -26.336 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -26.210 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -32.219 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.248 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 889 Temperature: 1.000000 Total energy: -388.004187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.004187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.208311 (E_RNA) where: Base-Base interactions energy: -272.350 where: short stacking energy: -113.106 Base-Backbone interact. energy: -1.281 local terms energy: -114.576859 where: bonds (distance) C4'-P energy: -29.634 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -20.460 flat angles P-C4'-P energy: -15.590 tors. eta vs tors. theta energy: -24.801 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 889 Temperature: 1.050000 Total energy: -356.108403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.108403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.375173 (E_RNA) where: Base-Base interactions energy: -242.428 where: short stacking energy: -100.297 Base-Backbone interact. energy: -0.647 local terms energy: -113.897551 where: bonds (distance) C4'-P energy: -25.350 bonds (distance) P-C4' energy: -29.807 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -14.906 tors. eta vs tors. theta energy: -15.405 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.598 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 889 Temperature: 1.100000 Total energy: -352.702850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.702850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.023096 (E_RNA) where: Base-Base interactions energy: -237.965 where: short stacking energy: -88.961 Base-Backbone interact. energy: -1.141 local terms energy: -113.917065 where: bonds (distance) C4'-P energy: -24.751 bonds (distance) P-C4' energy: -30.295 flat angles C4'-P-C4' energy: -22.398 flat angles P-C4'-P energy: -14.785 tors. eta vs tors. theta energy: -21.689 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 889 Temperature: 1.150000 Total energy: -333.744027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.744027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.935452 (E_RNA) where: Base-Base interactions energy: -233.535 where: short stacking energy: -87.533 Base-Backbone interact. energy: -0.544 local terms energy: -99.856976 where: bonds (distance) C4'-P energy: -16.255 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -20.850 flat angles P-C4'-P energy: -17.364 tors. eta vs tors. theta energy: -20.554 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 889 Temperature: 1.200000 Total energy: -318.227934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.227934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.398146 (E_RNA) where: Base-Base interactions energy: -208.737 where: short stacking energy: -81.048 Base-Backbone interact. energy: 2.170 local terms energy: -111.831113 where: bonds (distance) C4'-P energy: -24.605 bonds (distance) P-C4' energy: -27.626 flat angles C4'-P-C4' energy: -25.150 flat angles P-C4'-P energy: -17.242 tors. eta vs tors. theta energy: -17.209 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 889 Temperature: 1.250000 Total energy: -282.022372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.022372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.652650 (E_RNA) where: Base-Base interactions energy: -192.149 where: short stacking energy: -71.696 Base-Backbone interact. energy: -0.493 local terms energy: -98.011142 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -23.237 flat angles C4'-P-C4' energy: -18.835 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -8.603 Dist. restrs. and SS energy: 8.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 889 Temperature: 1.300000 Total energy: -314.962917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.962917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.036287 (E_RNA) where: Base-Base interactions energy: -226.351 where: short stacking energy: -99.561 Base-Backbone interact. energy: -0.042 local terms energy: -88.643034 where: bonds (distance) C4'-P energy: -15.153 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -16.032 flat angles P-C4'-P energy: -15.998 tors. eta vs tors. theta energy: -18.666 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 889 Temperature: 1.350000 Total energy: -283.132063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.132063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.734071 (E_RNA) where: Base-Base interactions energy: -204.745 where: short stacking energy: -74.582 Base-Backbone interact. energy: -1.050 local terms energy: -77.938318 where: bonds (distance) C4'-P energy: -16.900 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -14.634 flat angles P-C4'-P energy: -10.598 tors. eta vs tors. theta energy: -9.538 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 890 Temperature: 0.900000 Total energy: -424.419667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.419667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.482063 (E_RNA) where: Base-Base interactions energy: -293.300 where: short stacking energy: -120.252 Base-Backbone interact. energy: -2.368 local terms energy: -128.813988 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -28.435 flat angles P-C4'-P energy: -16.812 tors. eta vs tors. theta energy: -32.306 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 890 Temperature: 0.950000 Total energy: -405.222271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.222271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.445290 (E_RNA) where: Base-Base interactions energy: -284.746 where: short stacking energy: -119.694 Base-Backbone interact. energy: -2.947 local terms energy: -118.567690 where: bonds (distance) C4'-P energy: -19.421 bonds (distance) P-C4' energy: -22.860 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -29.111 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.816 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 890 Temperature: 1.000000 Total energy: -390.250372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.250372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.350255 (E_RNA) where: Base-Base interactions energy: -270.316 where: short stacking energy: -115.556 Base-Backbone interact. energy: -0.156 local terms energy: -119.878633 where: bonds (distance) C4'-P energy: -26.676 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -25.371 flat angles P-C4'-P energy: -12.147 tors. eta vs tors. theta energy: -26.908 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 890 Temperature: 1.050000 Total energy: -354.840791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.840791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.022107 (E_RNA) where: Base-Base interactions energy: -244.709 where: short stacking energy: -89.224 Base-Backbone interact. energy: -0.457 local terms energy: -109.856148 where: bonds (distance) C4'-P energy: -21.335 bonds (distance) P-C4' energy: -22.128 flat angles C4'-P-C4' energy: -24.589 flat angles P-C4'-P energy: -19.909 tors. eta vs tors. theta energy: -21.896 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 890 Temperature: 1.100000 Total energy: -342.597587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.597587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.696261 (E_RNA) where: Base-Base interactions energy: -244.536 where: short stacking energy: -89.906 Base-Backbone interact. energy: -1.274 local terms energy: -96.886158 where: bonds (distance) C4'-P energy: -17.916 bonds (distance) P-C4' energy: -15.800 flat angles C4'-P-C4' energy: -22.659 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -18.190 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 890 Temperature: 1.150000 Total energy: -328.965488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.965488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.091141 (E_RNA) where: Base-Base interactions energy: -223.122 where: short stacking energy: -84.370 Base-Backbone interact. energy: 2.091 local terms energy: -108.060461 where: bonds (distance) C4'-P energy: -19.033 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -25.061 flat angles P-C4'-P energy: -16.538 tors. eta vs tors. theta energy: -22.174 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 890 Temperature: 1.200000 Total energy: -318.901199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.901199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.986632 (E_RNA) where: Base-Base interactions energy: -219.998 where: short stacking energy: -82.370 Base-Backbone interact. energy: -0.385 local terms energy: -102.380636 where: bonds (distance) C4'-P energy: -24.170 bonds (distance) P-C4' energy: -22.201 flat angles C4'-P-C4' energy: -19.265 flat angles P-C4'-P energy: -18.538 tors. eta vs tors. theta energy: -18.206 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.777 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 890 Temperature: 1.250000 Total energy: -294.353475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.353475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.539370 (E_RNA) where: Base-Base interactions energy: -205.930 where: short stacking energy: -82.860 Base-Backbone interact. energy: 0.248 local terms energy: -95.857121 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -19.858 flat angles C4'-P-C4' energy: -24.154 flat angles P-C4'-P energy: -11.059 tors. eta vs tors. theta energy: -13.947 Dist. restrs. and SS energy: 7.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 890 Temperature: 1.300000 Total energy: -318.176127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.176127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.337188 (E_RNA) where: Base-Base interactions energy: -206.320 where: short stacking energy: -79.614 Base-Backbone interact. energy: -0.884 local terms energy: -111.133532 where: bonds (distance) C4'-P energy: -29.776 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -26.964 flat angles P-C4'-P energy: -18.398 tors. eta vs tors. theta energy: -16.904 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 890 Temperature: 1.350000 Total energy: -294.830334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.830334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.903785 (E_RNA) where: Base-Base interactions energy: -206.664 where: short stacking energy: -74.512 Base-Backbone interact. energy: -0.517 local terms energy: -87.722703 where: bonds (distance) C4'-P energy: -15.455 bonds (distance) P-C4' energy: -22.680 flat angles C4'-P-C4' energy: -24.165 flat angles P-C4'-P energy: -13.726 tors. eta vs tors. theta energy: -11.697 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 891 Temperature: 0.900000 Total energy: -414.083133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.083133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.150032 (E_RNA) where: Base-Base interactions energy: -285.372 where: short stacking energy: -115.097 Base-Backbone interact. energy: -1.766 local terms energy: -127.011543 where: bonds (distance) C4'-P energy: -28.575 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -11.793 tors. eta vs tors. theta energy: -28.979 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 891 Temperature: 0.950000 Total energy: -405.917666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.917666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.928222 (E_RNA) where: Base-Base interactions energy: -287.471 where: short stacking energy: -114.270 Base-Backbone interact. energy: -2.571 local terms energy: -115.886294 where: bonds (distance) C4'-P energy: -19.679 bonds (distance) P-C4' energy: -23.535 flat angles C4'-P-C4' energy: -24.071 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -26.284 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 891 Temperature: 1.000000 Total energy: -371.057507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.057507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.195272 (E_RNA) where: Base-Base interactions energy: -260.018 where: short stacking energy: -108.901 Base-Backbone interact. energy: -0.143 local terms energy: -111.034757 where: bonds (distance) C4'-P energy: -15.833 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -25.369 flat angles P-C4'-P energy: -14.582 tors. eta vs tors. theta energy: -27.619 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 891 Temperature: 1.050000 Total energy: -357.557424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.557424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.578958 (E_RNA) where: Base-Base interactions energy: -250.886 where: short stacking energy: -96.591 Base-Backbone interact. energy: -1.388 local terms energy: -105.305428 where: bonds (distance) C4'-P energy: -16.109 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -17.400 tors. eta vs tors. theta energy: -19.529 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 891 Temperature: 1.100000 Total energy: -354.300649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.300649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.456719 (E_RNA) where: Base-Base interactions energy: -241.639 where: short stacking energy: -96.258 Base-Backbone interact. energy: 1.337 local terms energy: -114.520589 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -21.721 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -18.568 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 891 Temperature: 1.150000 Total energy: -343.329850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.329850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.539222 (E_RNA) where: Base-Base interactions energy: -233.030 where: short stacking energy: -104.058 Base-Backbone interact. energy: -0.026 local terms energy: -110.483347 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -17.360 flat angles P-C4'-P energy: -14.467 tors. eta vs tors. theta energy: -23.489 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 891 Temperature: 1.200000 Total energy: -316.879343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.879343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.961046 (E_RNA) where: Base-Base interactions energy: -218.073 where: short stacking energy: -80.122 Base-Backbone interact. energy: 1.536 local terms energy: -101.586780 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -20.929 flat angles P-C4'-P energy: -11.536 tors. eta vs tors. theta energy: -16.754 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.163 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 891 Temperature: 1.250000 Total energy: -314.671064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.671064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.237103 (E_RNA) where: Base-Base interactions energy: -201.353 where: short stacking energy: -81.593 Base-Backbone interact. energy: -0.340 local terms energy: -113.544321 where: bonds (distance) C4'-P energy: -28.045 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -24.260 flat angles P-C4'-P energy: -17.033 tors. eta vs tors. theta energy: -16.495 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 891 Temperature: 1.300000 Total energy: -284.825500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.825500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.745918 (E_RNA) where: Base-Base interactions energy: -201.326 where: short stacking energy: -75.652 Base-Backbone interact. energy: -0.380 local terms energy: -91.056616 where: bonds (distance) C4'-P energy: -16.878 bonds (distance) P-C4' energy: -27.918 flat angles C4'-P-C4' energy: -21.005 flat angles P-C4'-P energy: -14.460 tors. eta vs tors. theta energy: -10.796 Dist. restrs. and SS energy: 6.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.016 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 891 Temperature: 1.350000 Total energy: -312.110797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.110797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.219271 (E_RNA) where: Base-Base interactions energy: -221.478 where: short stacking energy: -91.145 Base-Backbone interact. energy: 1.218 local terms energy: -91.958841 where: bonds (distance) C4'-P energy: -23.471 bonds (distance) P-C4' energy: -18.310 flat angles C4'-P-C4' energy: -20.937 flat angles P-C4'-P energy: -13.152 tors. eta vs tors. theta energy: -16.088 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 892 Temperature: 0.900000 Total energy: -428.081655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.081655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.373694 (E_RNA) where: Base-Base interactions energy: -299.923 where: short stacking energy: -129.925 Base-Backbone interact. energy: -1.703 local terms energy: -126.935542 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -17.594 tors. eta vs tors. theta energy: -32.455 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 892 Temperature: 0.950000 Total energy: -398.140946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.140946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.175079 (E_RNA) where: Base-Base interactions energy: -284.696 where: short stacking energy: -117.545 Base-Backbone interact. energy: -1.655 local terms energy: -111.824305 where: bonds (distance) C4'-P energy: -17.137 bonds (distance) P-C4' energy: -19.624 flat angles C4'-P-C4' energy: -28.164 flat angles P-C4'-P energy: -12.435 tors. eta vs tors. theta energy: -34.465 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 892 Temperature: 1.000000 Total energy: -383.885043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.885043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.191227 (E_RNA) where: Base-Base interactions energy: -270.117 where: short stacking energy: -109.067 Base-Backbone interact. energy: -1.045 local terms energy: -113.029180 where: bonds (distance) C4'-P energy: -28.104 bonds (distance) P-C4' energy: -18.458 flat angles C4'-P-C4' energy: -26.366 flat angles P-C4'-P energy: -13.968 tors. eta vs tors. theta energy: -26.132 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 892 Temperature: 1.050000 Total energy: -344.158659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.158659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.486062 (E_RNA) where: Base-Base interactions energy: -235.825 where: short stacking energy: -86.693 Base-Backbone interact. energy: -1.925 local terms energy: -106.735146 where: bonds (distance) C4'-P energy: -13.991 bonds (distance) P-C4' energy: -31.826 flat angles C4'-P-C4' energy: -25.709 flat angles P-C4'-P energy: -18.052 tors. eta vs tors. theta energy: -17.156 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 892 Temperature: 1.100000 Total energy: -361.594129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.594129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.685559 (E_RNA) where: Base-Base interactions energy: -249.297 where: short stacking energy: -108.190 Base-Backbone interact. energy: -0.997 local terms energy: -111.391753 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -22.115 flat angles C4'-P-C4' energy: -22.679 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -26.848 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 892 Temperature: 1.150000 Total energy: -335.852995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.852995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.962306 (E_RNA) where: Base-Base interactions energy: -238.256 where: short stacking energy: -96.691 Base-Backbone interact. energy: 2.442 local terms energy: -100.353165 where: bonds (distance) C4'-P energy: -15.270 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -21.374 flat angles P-C4'-P energy: -17.108 tors. eta vs tors. theta energy: -20.650 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 892 Temperature: 1.200000 Total energy: -327.375984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.375984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.645570 (E_RNA) where: Base-Base interactions energy: -223.192 where: short stacking energy: -102.549 Base-Backbone interact. energy: 1.986 local terms energy: -106.439578 where: bonds (distance) C4'-P energy: -21.248 bonds (distance) P-C4' energy: -18.543 flat angles C4'-P-C4' energy: -23.975 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -23.175 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 892 Temperature: 1.250000 Total energy: -314.717851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.717851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.790535 (E_RNA) where: Base-Base interactions energy: -214.919 where: short stacking energy: -88.665 Base-Backbone interact. energy: -0.736 local terms energy: -99.311601 where: bonds (distance) C4'-P energy: -17.032 bonds (distance) P-C4' energy: -26.327 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -13.464 tors. eta vs tors. theta energy: -13.815 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 892 Temperature: 1.300000 Total energy: -309.037261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.037261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.297974 (E_RNA) where: Base-Base interactions energy: -218.558 where: short stacking energy: -87.148 Base-Backbone interact. energy: 0.392 local terms energy: -91.131767 where: bonds (distance) C4'-P energy: -16.594 bonds (distance) P-C4' energy: -18.852 flat angles C4'-P-C4' energy: -22.125 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -13.192 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 892 Temperature: 1.350000 Total energy: -256.651584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.651584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.900317 (E_RNA) where: Base-Base interactions energy: -183.845 where: short stacking energy: -78.770 Base-Backbone interact. energy: -0.343 local terms energy: -79.712619 where: bonds (distance) C4'-P energy: -14.177 bonds (distance) P-C4' energy: -17.164 flat angles C4'-P-C4' energy: -24.963 flat angles P-C4'-P energy: -11.545 tors. eta vs tors. theta energy: -11.864 Dist. restrs. and SS energy: 7.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 893 Temperature: 0.900000 Total energy: -412.057437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.057437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.133161 (E_RNA) where: Base-Base interactions energy: -296.757 where: short stacking energy: -120.092 Base-Backbone interact. energy: -2.529 local terms energy: -113.191348 where: bonds (distance) C4'-P energy: -21.699 bonds (distance) P-C4' energy: -23.372 flat angles C4'-P-C4' energy: -25.443 flat angles P-C4'-P energy: -16.182 tors. eta vs tors. theta energy: -26.495 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 893 Temperature: 0.950000 Total energy: -386.636472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.636472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.674078 (E_RNA) where: Base-Base interactions energy: -267.405 where: short stacking energy: -96.383 Base-Backbone interact. energy: -0.732 local terms energy: -118.537078 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -26.801 flat angles P-C4'-P energy: -16.767 tors. eta vs tors. theta energy: -22.705 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 893 Temperature: 1.000000 Total energy: -383.495100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.495100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.504565 (E_RNA) where: Base-Base interactions energy: -263.864 where: short stacking energy: -113.415 Base-Backbone interact. energy: -0.628 local terms energy: -119.011702 where: bonds (distance) C4'-P energy: -23.612 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -24.512 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -26.005 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 893 Temperature: 1.050000 Total energy: -345.804274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.804274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.040563 (E_RNA) where: Base-Base interactions energy: -241.507 where: short stacking energy: -104.796 Base-Backbone interact. energy: -0.217 local terms energy: -104.317002 where: bonds (distance) C4'-P energy: -22.461 bonds (distance) P-C4' energy: -25.507 flat angles C4'-P-C4' energy: -24.564 flat angles P-C4'-P energy: -7.981 tors. eta vs tors. theta energy: -23.804 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 893 Temperature: 1.100000 Total energy: -348.795696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.795696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.933204 (E_RNA) where: Base-Base interactions energy: -243.221 where: short stacking energy: -90.626 Base-Backbone interact. energy: -0.961 local terms energy: -104.751017 where: bonds (distance) C4'-P energy: -22.241 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -19.811 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -15.181 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 893 Temperature: 1.150000 Total energy: -359.435576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.435576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.471246 (E_RNA) where: Base-Base interactions energy: -246.597 where: short stacking energy: -101.131 Base-Backbone interact. energy: -1.436 local terms energy: -113.037326 where: bonds (distance) C4'-P energy: -19.165 bonds (distance) P-C4' energy: -21.794 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -23.122 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.599 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 893 Temperature: 1.200000 Total energy: -323.457720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.457720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.755430 (E_RNA) where: Base-Base interactions energy: -228.210 where: short stacking energy: -96.738 Base-Backbone interact. energy: -0.293 local terms energy: -95.252212 where: bonds (distance) C4'-P energy: -12.439 bonds (distance) P-C4' energy: -21.492 flat angles C4'-P-C4' energy: -25.253 flat angles P-C4'-P energy: -16.861 tors. eta vs tors. theta energy: -19.206 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 893 Temperature: 1.250000 Total energy: -309.897523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.897523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.969285 (E_RNA) where: Base-Base interactions energy: -216.053 where: short stacking energy: -81.504 Base-Backbone interact. energy: 1.316 local terms energy: -97.510956 where: bonds (distance) C4'-P energy: -21.484 bonds (distance) P-C4' energy: -19.062 flat angles C4'-P-C4' energy: -24.067 flat angles P-C4'-P energy: -18.830 tors. eta vs tors. theta energy: -14.068 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.279 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 893 Temperature: 1.300000 Total energy: -307.445105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.445105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.749645 (E_RNA) where: Base-Base interactions energy: -208.628 where: short stacking energy: -78.027 Base-Backbone interact. energy: -1.180 local terms energy: -97.941536 where: bonds (distance) C4'-P energy: -18.568 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -27.600 flat angles P-C4'-P energy: -13.531 tors. eta vs tors. theta energy: -11.615 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 893 Temperature: 1.350000 Total energy: -261.682606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.682606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.586926 (E_RNA) where: Base-Base interactions energy: -190.918 where: short stacking energy: -62.790 Base-Backbone interact. energy: -1.257 local terms energy: -76.412245 where: bonds (distance) C4'-P energy: -19.411 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -19.185 flat angles P-C4'-P energy: -8.221 tors. eta vs tors. theta energy: -4.189 Dist. restrs. and SS energy: 6.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 894 Temperature: 0.900000 Total energy: -408.150917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.150917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.177852 (E_RNA) where: Base-Base interactions energy: -288.523 where: short stacking energy: -121.918 Base-Backbone interact. energy: -1.628 local terms energy: -118.725986 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -28.218 flat angles P-C4'-P energy: -15.155 tors. eta vs tors. theta energy: -26.415 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.699 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 894 Temperature: 0.950000 Total energy: -391.834905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.834905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.839279 (E_RNA) where: Base-Base interactions energy: -272.800 where: short stacking energy: -102.993 Base-Backbone interact. energy: -1.515 local terms energy: -117.523907 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -30.383 flat angles C4'-P-C4' energy: -26.568 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: -23.064 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 894 Temperature: 1.000000 Total energy: -343.230533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.230533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.424904 (E_RNA) where: Base-Base interactions energy: -235.426 where: short stacking energy: -100.326 Base-Backbone interact. energy: -1.096 local terms energy: -106.902289 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -20.876 flat angles P-C4'-P energy: -18.507 tors. eta vs tors. theta energy: -18.696 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 894 Temperature: 1.050000 Total energy: -370.086381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.086381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.100052 (E_RNA) where: Base-Base interactions energy: -254.097 where: short stacking energy: -108.038 Base-Backbone interact. energy: 0.577 local terms energy: -116.579865 where: bonds (distance) C4'-P energy: -20.071 bonds (distance) P-C4' energy: -19.477 flat angles C4'-P-C4' energy: -27.999 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -26.949 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 894 Temperature: 1.100000 Total energy: -346.380537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.380537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.542233 (E_RNA) where: Base-Base interactions energy: -239.682 where: short stacking energy: -100.008 Base-Backbone interact. energy: -1.081 local terms energy: -108.198887 where: bonds (distance) C4'-P energy: -14.901 bonds (distance) P-C4' energy: -23.269 flat angles C4'-P-C4' energy: -23.104 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -23.855 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.420 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 894 Temperature: 1.150000 Total energy: -339.982608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.982608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.116642 (E_RNA) where: Base-Base interactions energy: -236.462 where: short stacking energy: -85.182 Base-Backbone interact. energy: -1.297 local terms energy: -102.358459 where: bonds (distance) C4'-P energy: -24.460 bonds (distance) P-C4' energy: -19.161 flat angles C4'-P-C4' energy: -26.709 flat angles P-C4'-P energy: -16.327 tors. eta vs tors. theta energy: -15.701 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 894 Temperature: 1.200000 Total energy: -332.831445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.831445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.285544 (E_RNA) where: Base-Base interactions energy: -229.763 where: short stacking energy: -93.954 Base-Backbone interact. energy: -0.187 local terms energy: -104.474383 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -23.214 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -11.106 tors. eta vs tors. theta energy: -17.213 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.138 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 894 Temperature: 1.250000 Total energy: -330.064745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.064745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.669374 (E_RNA) where: Base-Base interactions energy: -241.109 where: short stacking energy: -99.008 Base-Backbone interact. energy: -1.065 local terms energy: -88.495947 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -19.944 flat angles C4'-P-C4' energy: -20.582 flat angles P-C4'-P energy: -4.109 tors. eta vs tors. theta energy: -19.349 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 894 Temperature: 1.300000 Total energy: -275.883900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.883900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.061885 (E_RNA) where: Base-Base interactions energy: -195.288 where: short stacking energy: -74.158 Base-Backbone interact. energy: -0.693 local terms energy: -86.080059 where: bonds (distance) C4'-P energy: -17.204 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -19.558 flat angles P-C4'-P energy: -9.299 tors. eta vs tors. theta energy: -12.763 Dist. restrs. and SS energy: 6.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 894 Temperature: 1.350000 Total energy: -291.228729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.228729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.399569 (E_RNA) where: Base-Base interactions energy: -196.289 where: short stacking energy: -67.658 Base-Backbone interact. energy: -1.301 local terms energy: -93.809144 where: bonds (distance) C4'-P energy: -24.610 bonds (distance) P-C4' energy: -27.327 flat angles C4'-P-C4' energy: -23.776 flat angles P-C4'-P energy: -7.155 tors. eta vs tors. theta energy: -10.941 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 895 Temperature: 0.900000 Total energy: -415.114245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.114245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.155831 (E_RNA) where: Base-Base interactions energy: -298.509 where: short stacking energy: -119.971 Base-Backbone interact. energy: -1.722 local terms energy: -115.727864 where: bonds (distance) C4'-P energy: -22.780 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -22.523 flat angles P-C4'-P energy: -16.467 tors. eta vs tors. theta energy: -29.169 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.804 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 895 Temperature: 0.950000 Total energy: -397.078325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.078325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.193935 (E_RNA) where: Base-Base interactions energy: -279.873 where: short stacking energy: -114.597 Base-Backbone interact. energy: -2.064 local terms energy: -115.256378 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -26.265 flat angles P-C4'-P energy: -16.847 tors. eta vs tors. theta energy: -24.889 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 895 Temperature: 1.000000 Total energy: -342.997932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.997932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.176872 (E_RNA) where: Base-Base interactions energy: -246.667 where: short stacking energy: -102.204 Base-Backbone interact. energy: 3.692 local terms energy: -100.202418 where: bonds (distance) C4'-P energy: -18.763 bonds (distance) P-C4' energy: -25.763 flat angles C4'-P-C4' energy: -18.280 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: -19.470 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 895 Temperature: 1.050000 Total energy: -340.783213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.783213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.898228 (E_RNA) where: Base-Base interactions energy: -240.190 where: short stacking energy: -105.668 Base-Backbone interact. energy: 1.007 local terms energy: -103.990353 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -19.465 flat angles C4'-P-C4' energy: -21.915 flat angles P-C4'-P energy: -15.408 tors. eta vs tors. theta energy: -25.398 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.275 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 895 Temperature: 1.100000 Total energy: -352.647879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.647879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.700514 (E_RNA) where: Base-Base interactions energy: -230.486 where: short stacking energy: -94.258 Base-Backbone interact. energy: 0.039 local terms energy: -122.253564 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -31.753 flat angles C4'-P-C4' energy: -26.329 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: -25.544 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 895 Temperature: 1.150000 Total energy: -341.292630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.292630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.422119 (E_RNA) where: Base-Base interactions energy: -238.602 where: short stacking energy: -97.023 Base-Backbone interact. energy: 0.965 local terms energy: -103.784224 where: bonds (distance) C4'-P energy: -22.635 bonds (distance) P-C4' energy: -29.228 flat angles C4'-P-C4' energy: -21.662 flat angles P-C4'-P energy: -10.024 tors. eta vs tors. theta energy: -20.235 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 895 Temperature: 1.200000 Total energy: -347.979361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.979361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.054415 (E_RNA) where: Base-Base interactions energy: -243.661 where: short stacking energy: -105.277 Base-Backbone interact. energy: -0.657 local terms energy: -103.736400 where: bonds (distance) C4'-P energy: -20.133 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -25.127 flat angles P-C4'-P energy: -13.733 tors. eta vs tors. theta energy: -20.777 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 895 Temperature: 1.250000 Total energy: -307.334062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.334062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.853016 (E_RNA) where: Base-Base interactions energy: -209.500 where: short stacking energy: -82.811 Base-Backbone interact. energy: -0.576 local terms energy: -97.776631 where: bonds (distance) C4'-P energy: -25.856 bonds (distance) P-C4' energy: -19.062 flat angles C4'-P-C4' energy: -23.411 flat angles P-C4'-P energy: -12.433 tors. eta vs tors. theta energy: -17.015 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 895 Temperature: 1.300000 Total energy: -277.549406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.549406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.745134 (E_RNA) where: Base-Base interactions energy: -203.480 where: short stacking energy: -88.376 Base-Backbone interact. energy: -0.543 local terms energy: -79.722109 where: bonds (distance) C4'-P energy: -13.340 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -19.509 flat angles P-C4'-P energy: -8.172 tors. eta vs tors. theta energy: -15.485 Dist. restrs. and SS energy: 6.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 895 Temperature: 1.350000 Total energy: -308.560036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.560036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.878686 (E_RNA) where: Base-Base interactions energy: -220.033 where: short stacking energy: -76.232 Base-Backbone interact. energy: 1.095 local terms energy: -89.940997 where: bonds (distance) C4'-P energy: -18.622 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -25.903 flat angles P-C4'-P energy: -11.644 tors. eta vs tors. theta energy: -15.378 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 896 Temperature: 0.900000 Total energy: -408.247946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.247946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.308468 (E_RNA) where: Base-Base interactions energy: -286.098 where: short stacking energy: -110.821 Base-Backbone interact. energy: -1.930 local terms energy: -120.281358 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -26.386 flat angles C4'-P-C4' energy: -27.738 flat angles P-C4'-P energy: -18.854 tors. eta vs tors. theta energy: -23.199 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 896 Temperature: 0.950000 Total energy: -415.881275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.881275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.396167 (E_RNA) where: Base-Base interactions energy: -292.526 where: short stacking energy: -118.352 Base-Backbone interact. energy: 0.385 local terms energy: -125.226035 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -24.910 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -28.222 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.970 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 896 Temperature: 1.000000 Total energy: -357.262760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.262760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.425214 (E_RNA) where: Base-Base interactions energy: -238.389 where: short stacking energy: -93.921 Base-Backbone interact. energy: -2.255 local terms energy: -119.120681 where: bonds (distance) C4'-P energy: -23.106 bonds (distance) P-C4' energy: -29.212 flat angles C4'-P-C4' energy: -24.605 flat angles P-C4'-P energy: -18.925 tors. eta vs tors. theta energy: -23.273 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.339 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 896 Temperature: 1.050000 Total energy: -353.950891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.950891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.201154 (E_RNA) where: Base-Base interactions energy: -237.655 where: short stacking energy: -101.910 Base-Backbone interact. energy: -1.329 local terms energy: -115.216777 where: bonds (distance) C4'-P energy: -24.108 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -15.119 tors. eta vs tors. theta energy: -23.976 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 896 Temperature: 1.100000 Total energy: -348.427239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.427239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.583419 (E_RNA) where: Base-Base interactions energy: -235.594 where: short stacking energy: -90.736 Base-Backbone interact. energy: 1.005 local terms energy: -113.994853 where: bonds (distance) C4'-P energy: -18.810 bonds (distance) P-C4' energy: -28.169 flat angles C4'-P-C4' energy: -22.741 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: -23.174 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 896 Temperature: 1.150000 Total energy: -337.399179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.399179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.618886 (E_RNA) where: Base-Base interactions energy: -234.712 where: short stacking energy: -80.418 Base-Backbone interact. energy: -0.757 local terms energy: -102.149567 where: bonds (distance) C4'-P energy: -23.558 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -26.198 flat angles P-C4'-P energy: -15.722 tors. eta vs tors. theta energy: -17.363 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 896 Temperature: 1.200000 Total energy: -324.706526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.706526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.844258 (E_RNA) where: Base-Base interactions energy: -222.618 where: short stacking energy: -94.588 Base-Backbone interact. energy: -0.968 local terms energy: -101.258611 where: bonds (distance) C4'-P energy: -24.829 bonds (distance) P-C4' energy: -21.420 flat angles C4'-P-C4' energy: -19.394 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -17.330 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 896 Temperature: 1.250000 Total energy: -340.762454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.762454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.823866 (E_RNA) where: Base-Base interactions energy: -238.553 where: short stacking energy: -104.414 Base-Backbone interact. energy: -0.569 local terms energy: -101.974315 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -17.142 flat angles C4'-P-C4' energy: -25.941 flat angles P-C4'-P energy: -14.069 tors. eta vs tors. theta energy: -21.761 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 896 Temperature: 1.300000 Total energy: -329.773279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.773279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.114039 (E_RNA) where: Base-Base interactions energy: -231.966 where: short stacking energy: -95.605 Base-Backbone interact. energy: -0.908 local terms energy: -97.239621 where: bonds (distance) C4'-P energy: -16.032 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -21.998 flat angles P-C4'-P energy: -13.103 tors. eta vs tors. theta energy: -18.809 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 896 Temperature: 1.350000 Total energy: -281.802932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.802932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.765788 (E_RNA) where: Base-Base interactions energy: -208.616 where: short stacking energy: -83.528 Base-Backbone interact. energy: 0.686 local terms energy: -81.835066 where: bonds (distance) C4'-P energy: -12.429 bonds (distance) P-C4' energy: -23.431 flat angles C4'-P-C4' energy: -15.980 flat angles P-C4'-P energy: -13.685 tors. eta vs tors. theta energy: -16.310 Dist. restrs. and SS energy: 7.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 897 Temperature: 0.900000 Total energy: -396.808649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.808649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.896716 (E_RNA) where: Base-Base interactions energy: -281.736 where: short stacking energy: -108.581 Base-Backbone interact. energy: -1.338 local terms energy: -113.822878 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -27.538 flat angles P-C4'-P energy: -10.205 tors. eta vs tors. theta energy: -27.682 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 897 Temperature: 0.950000 Total energy: -415.756515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.756515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.894201 (E_RNA) where: Base-Base interactions energy: -294.365 where: short stacking energy: -117.600 Base-Backbone interact. energy: -1.717 local terms energy: -120.261152 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -23.450 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -28.281 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.449 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 897 Temperature: 1.000000 Total energy: -352.400814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.400814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.629018 (E_RNA) where: Base-Base interactions energy: -244.325 where: short stacking energy: -99.952 Base-Backbone interact. energy: 0.267 local terms energy: -109.141312 where: bonds (distance) C4'-P energy: -23.712 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -21.914 flat angles P-C4'-P energy: -18.573 tors. eta vs tors. theta energy: -19.896 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.569 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 897 Temperature: 1.050000 Total energy: -369.038716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.038716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.365989 (E_RNA) where: Base-Base interactions energy: -254.311 where: short stacking energy: -104.375 Base-Backbone interact. energy: 0.171 local terms energy: -115.226149 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -26.007 flat angles P-C4'-P energy: -13.752 tors. eta vs tors. theta energy: -24.007 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 897 Temperature: 1.100000 Total energy: -342.357382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.357382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.444321 (E_RNA) where: Base-Base interactions energy: -233.565 where: short stacking energy: -102.462 Base-Backbone interact. energy: -1.625 local terms energy: -107.254255 where: bonds (distance) C4'-P energy: -20.481 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -20.016 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -21.350 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 897 Temperature: 1.150000 Total energy: -337.698531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.698531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.861718 (E_RNA) where: Base-Base interactions energy: -226.590 where: short stacking energy: -94.983 Base-Backbone interact. energy: -0.176 local terms energy: -111.096120 where: bonds (distance) C4'-P energy: -13.403 bonds (distance) P-C4' energy: -28.553 flat angles C4'-P-C4' energy: -25.878 flat angles P-C4'-P energy: -18.954 tors. eta vs tors. theta energy: -24.308 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 897 Temperature: 1.200000 Total energy: -316.805229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.805229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.227090 (E_RNA) where: Base-Base interactions energy: -207.601 where: short stacking energy: -74.349 Base-Backbone interact. energy: 0.607 local terms energy: -110.232484 where: bonds (distance) C4'-P energy: -22.101 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -25.110 flat angles P-C4'-P energy: -19.031 tors. eta vs tors. theta energy: -17.553 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 897 Temperature: 1.250000 Total energy: -312.066787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.066787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.423096 (E_RNA) where: Base-Base interactions energy: -230.298 where: short stacking energy: -90.335 Base-Backbone interact. energy: -0.247 local terms energy: -81.877627 where: bonds (distance) C4'-P energy: -10.582 bonds (distance) P-C4' energy: -20.066 flat angles C4'-P-C4' energy: -18.295 flat angles P-C4'-P energy: -15.772 tors. eta vs tors. theta energy: -17.164 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 897 Temperature: 1.300000 Total energy: -301.348912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.348912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.656129 (E_RNA) where: Base-Base interactions energy: -215.710 where: short stacking energy: -77.807 Base-Backbone interact. energy: -0.218 local terms energy: -85.727965 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -21.879 flat angles C4'-P-C4' energy: -14.433 flat angles P-C4'-P energy: -12.805 tors. eta vs tors. theta energy: -12.436 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 897 Temperature: 1.350000 Total energy: -285.309092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.309092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.978726 (E_RNA) where: Base-Base interactions energy: -196.719 where: short stacking energy: -84.501 Base-Backbone interact. energy: -0.912 local terms energy: -95.347395 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -23.654 flat angles C4'-P-C4' energy: -19.083 flat angles P-C4'-P energy: -14.096 tors. eta vs tors. theta energy: -13.650 Dist. restrs. and SS energy: 7.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 898 Temperature: 0.900000 Total energy: -433.695060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.695060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.771456 (E_RNA) where: Base-Base interactions energy: -307.219 where: short stacking energy: -134.119 Base-Backbone interact. energy: -1.248 local terms energy: -125.304087 where: bonds (distance) C4'-P energy: -18.812 bonds (distance) P-C4' energy: -29.492 flat angles C4'-P-C4' energy: -24.289 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -32.541 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 898 Temperature: 0.950000 Total energy: -398.806135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.806135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.898723 (E_RNA) where: Base-Base interactions energy: -279.816 where: short stacking energy: -109.944 Base-Backbone interact. energy: -1.641 local terms energy: -117.441299 where: bonds (distance) C4'-P energy: -23.716 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -26.344 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -24.416 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 898 Temperature: 1.000000 Total energy: -388.486408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.486408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.550434 (E_RNA) where: Base-Base interactions energy: -265.872 where: short stacking energy: -113.020 Base-Backbone interact. energy: -0.525 local terms energy: -122.153758 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -27.555 flat angles P-C4'-P energy: -18.353 tors. eta vs tors. theta energy: -25.889 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 898 Temperature: 1.050000 Total energy: -352.462141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.462141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.545275 (E_RNA) where: Base-Base interactions energy: -246.682 where: short stacking energy: -98.907 Base-Backbone interact. energy: -1.059 local terms energy: -105.488265 where: bonds (distance) C4'-P energy: -20.759 bonds (distance) P-C4' energy: -22.345 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -15.101 tors. eta vs tors. theta energy: -18.827 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.684 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 898 Temperature: 1.100000 Total energy: -344.970647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.970647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.309317 (E_RNA) where: Base-Base interactions energy: -237.863 where: short stacking energy: -97.007 Base-Backbone interact. energy: -1.626 local terms energy: -105.820317 where: bonds (distance) C4'-P energy: -23.720 bonds (distance) P-C4' energy: -17.036 flat angles C4'-P-C4' energy: -25.816 flat angles P-C4'-P energy: -15.275 tors. eta vs tors. theta energy: -23.972 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 898 Temperature: 1.150000 Total energy: -353.166984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.166984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.608342 (E_RNA) where: Base-Base interactions energy: -240.078 where: short stacking energy: -103.664 Base-Backbone interact. energy: 1.932 local terms energy: -115.462296 where: bonds (distance) C4'-P energy: -25.035 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -26.767 flat angles P-C4'-P energy: -14.609 tors. eta vs tors. theta energy: -25.873 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 898 Temperature: 1.200000 Total energy: -315.427388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.427388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.492832 (E_RNA) where: Base-Base interactions energy: -230.257 where: short stacking energy: -102.109 Base-Backbone interact. energy: -0.703 local terms energy: -84.532705 where: bonds (distance) C4'-P energy: -5.387 bonds (distance) P-C4' energy: -20.733 flat angles C4'-P-C4' energy: -17.760 flat angles P-C4'-P energy: -14.047 tors. eta vs tors. theta energy: -26.605 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 898 Temperature: 1.250000 Total energy: -297.797087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.797087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.335553 (E_RNA) where: Base-Base interactions energy: -211.034 where: short stacking energy: -82.612 Base-Backbone interact. energy: -0.100 local terms energy: -87.202436 where: bonds (distance) C4'-P energy: -20.243 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -13.226 flat angles P-C4'-P energy: -14.008 tors. eta vs tors. theta energy: -11.358 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 898 Temperature: 1.300000 Total energy: -318.420330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.420330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.687444 (E_RNA) where: Base-Base interactions energy: -218.673 where: short stacking energy: -76.821 Base-Backbone interact. energy: 0.047 local terms energy: -100.061894 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -21.059 flat angles C4'-P-C4' energy: -24.068 flat angles P-C4'-P energy: -13.091 tors. eta vs tors. theta energy: -15.555 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 898 Temperature: 1.350000 Total energy: -274.784181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.784181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.059518 (E_RNA) where: Base-Base interactions energy: -188.241 where: short stacking energy: -74.998 Base-Backbone interact. energy: 0.172 local terms energy: -91.990910 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -18.534 flat angles C4'-P-C4' energy: -19.239 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -9.951 Dist. restrs. and SS energy: 5.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 899 Temperature: 0.900000 Total energy: -420.778150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.778150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.921704 (E_RNA) where: Base-Base interactions energy: -286.773 where: short stacking energy: -125.523 Base-Backbone interact. energy: -1.149 local terms energy: -132.999482 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -31.567 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 899 Temperature: 0.950000 Total energy: -417.453047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.453047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.485306 (E_RNA) where: Base-Base interactions energy: -281.839 where: short stacking energy: -106.999 Base-Backbone interact. energy: -2.013 local terms energy: -133.632826 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -29.574 flat angles C4'-P-C4' energy: -29.584 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: -29.288 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 899 Temperature: 1.000000 Total energy: -365.844695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.844695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.996475 (E_RNA) where: Base-Base interactions energy: -258.473 where: short stacking energy: -96.794 Base-Backbone interact. energy: -0.999 local terms energy: -106.525065 where: bonds (distance) C4'-P energy: -21.907 bonds (distance) P-C4' energy: -20.291 flat angles C4'-P-C4' energy: -26.625 flat angles P-C4'-P energy: -15.615 tors. eta vs tors. theta energy: -22.087 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 899 Temperature: 1.050000 Total energy: -350.302448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.302448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.371286 (E_RNA) where: Base-Base interactions energy: -245.372 where: short stacking energy: -105.418 Base-Backbone interact. energy: -0.774 local terms energy: -104.225322 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -20.181 flat angles C4'-P-C4' energy: -21.589 flat angles P-C4'-P energy: -17.711 tors. eta vs tors. theta energy: -22.173 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 899 Temperature: 1.100000 Total energy: -340.450085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.450085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.796997 (E_RNA) where: Base-Base interactions energy: -234.451 where: short stacking energy: -91.615 Base-Backbone interact. energy: -0.767 local terms energy: -105.687941 where: bonds (distance) C4'-P energy: -20.887 bonds (distance) P-C4' energy: -27.264 flat angles C4'-P-C4' energy: -25.610 flat angles P-C4'-P energy: -13.825 tors. eta vs tors. theta energy: -18.103 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 899 Temperature: 1.150000 Total energy: -338.022811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.022811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.520178 (E_RNA) where: Base-Base interactions energy: -226.954 where: short stacking energy: -103.836 Base-Backbone interact. energy: -0.210 local terms energy: -111.356477 where: bonds (distance) C4'-P energy: -22.245 bonds (distance) P-C4' energy: -24.659 flat angles C4'-P-C4' energy: -26.242 flat angles P-C4'-P energy: -12.899 tors. eta vs tors. theta energy: -25.312 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 899 Temperature: 1.200000 Total energy: -317.274940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.274940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.983857 (E_RNA) where: Base-Base interactions energy: -208.208 where: short stacking energy: -78.496 Base-Backbone interact. energy: -0.464 local terms energy: -109.312045 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -18.523 flat angles C4'-P-C4' energy: -21.713 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -19.359 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 899 Temperature: 1.250000 Total energy: -327.454604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.454604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.522789 (E_RNA) where: Base-Base interactions energy: -222.634 where: short stacking energy: -91.446 Base-Backbone interact. energy: -1.176 local terms energy: -103.712917 where: bonds (distance) C4'-P energy: -28.082 bonds (distance) P-C4' energy: -20.531 flat angles C4'-P-C4' energy: -20.562 flat angles P-C4'-P energy: -13.628 tors. eta vs tors. theta energy: -20.910 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 899 Temperature: 1.300000 Total energy: -312.114226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.114226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.259226 (E_RNA) where: Base-Base interactions energy: -217.293 where: short stacking energy: -80.689 Base-Backbone interact. energy: 1.242 local terms energy: -96.208009 where: bonds (distance) C4'-P energy: -19.086 bonds (distance) P-C4' energy: -17.102 flat angles C4'-P-C4' energy: -21.177 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -18.123 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 899 Temperature: 1.350000 Total energy: -272.235767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.235767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.860373 (E_RNA) where: Base-Base interactions energy: -189.510 where: short stacking energy: -79.157 Base-Backbone interact. energy: -0.898 local terms energy: -91.452330 where: bonds (distance) C4'-P energy: -18.973 bonds (distance) P-C4' energy: -22.012 flat angles C4'-P-C4' energy: -26.205 flat angles P-C4'-P energy: -11.380 tors. eta vs tors. theta energy: -12.883 Dist. restrs. and SS energy: 9.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 900 Temperature: 0.900000 Total energy: -420.099128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.099128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.524664 (E_RNA) where: Base-Base interactions energy: -287.787 where: short stacking energy: -119.554 Base-Backbone interact. energy: -0.815 local terms energy: -131.922744 where: bonds (distance) C4'-P energy: -28.745 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -22.246 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -30.403 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 900 Temperature: 0.950000 Total energy: -420.273735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.273735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.296252 (E_RNA) where: Base-Base interactions energy: -290.730 where: short stacking energy: -120.628 Base-Backbone interact. energy: -1.167 local terms energy: -128.398941 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -25.319 flat angles C4'-P-C4' energy: -24.741 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -34.466 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 900 Temperature: 1.000000 Total energy: -365.449643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.449643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.630955 (E_RNA) where: Base-Base interactions energy: -249.969 where: short stacking energy: -104.043 Base-Backbone interact. energy: -1.747 local terms energy: -113.915473 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -23.507 flat angles C4'-P-C4' energy: -21.609 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: -26.744 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 900 Temperature: 1.050000 Total energy: -341.422878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.422878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.730828 (E_RNA) where: Base-Base interactions energy: -228.149 where: short stacking energy: -89.267 Base-Backbone interact. energy: -1.049 local terms energy: -112.533091 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -18.856 flat angles C4'-P-C4' energy: -27.550 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -19.053 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 900 Temperature: 1.100000 Total energy: -343.000769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.000769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.043347 (E_RNA) where: Base-Base interactions energy: -231.988 where: short stacking energy: -87.389 Base-Backbone interact. energy: -0.743 local terms energy: -110.311683 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -20.887 flat angles C4'-P-C4' energy: -26.027 flat angles P-C4'-P energy: -14.333 tors. eta vs tors. theta energy: -22.287 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 900 Temperature: 1.150000 Total energy: -333.407228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.407228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.900881 (E_RNA) where: Base-Base interactions energy: -231.112 where: short stacking energy: -103.304 Base-Backbone interact. energy: -1.072 local terms energy: -103.184696 where: bonds (distance) C4'-P energy: -16.929 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -19.192 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -22.377 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.467 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 900 Temperature: 1.200000 Total energy: -344.794160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.794160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.845089 (E_RNA) where: Base-Base interactions energy: -234.524 where: short stacking energy: -96.592 Base-Backbone interact. energy: -0.110 local terms energy: -110.211082 where: bonds (distance) C4'-P energy: -30.976 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -22.402 flat angles P-C4'-P energy: -16.324 tors. eta vs tors. theta energy: -15.704 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 900 Temperature: 1.250000 Total energy: -301.549964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.549964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.747491 (E_RNA) where: Base-Base interactions energy: -219.458 where: short stacking energy: -94.878 Base-Backbone interact. energy: -0.535 local terms energy: -81.753827 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -15.019 flat angles C4'-P-C4' energy: -16.192 flat angles P-C4'-P energy: -11.014 tors. eta vs tors. theta energy: -17.002 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 900 Temperature: 1.300000 Total energy: -288.280043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.280043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.320162 (E_RNA) where: Base-Base interactions energy: -203.944 where: short stacking energy: -84.656 Base-Backbone interact. energy: -0.451 local terms energy: -89.925174 where: bonds (distance) C4'-P energy: -9.099 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -18.453 flat angles P-C4'-P energy: -16.115 tors. eta vs tors. theta energy: -20.415 Dist. restrs. and SS energy: 6.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 900 Temperature: 1.350000 Total energy: -300.803839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.803839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.974489 (E_RNA) where: Base-Base interactions energy: -213.511 where: short stacking energy: -77.629 Base-Backbone interact. energy: -1.269 local terms energy: -86.194002 where: bonds (distance) C4'-P energy: -10.343 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -23.776 flat angles P-C4'-P energy: -13.684 tors. eta vs tors. theta energy: -15.578 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 901 Temperature: 0.900000 Total energy: -410.894061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.894061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.101683 (E_RNA) where: Base-Base interactions energy: -282.932 where: short stacking energy: -120.245 Base-Backbone interact. energy: 1.317 local terms energy: -129.487399 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -25.730 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: -30.158 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 901 Temperature: 0.950000 Total energy: -417.696624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.696624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.805718 (E_RNA) where: Base-Base interactions energy: -298.032 where: short stacking energy: -125.282 Base-Backbone interact. energy: -1.584 local terms energy: -118.189400 where: bonds (distance) C4'-P energy: -13.112 bonds (distance) P-C4' energy: -25.500 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -33.293 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 901 Temperature: 1.000000 Total energy: -369.711045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.711045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.901472 (E_RNA) where: Base-Base interactions energy: -260.927 where: short stacking energy: -112.873 Base-Backbone interact. energy: -0.859 local terms energy: -108.116192 where: bonds (distance) C4'-P energy: -17.058 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -24.391 flat angles P-C4'-P energy: -12.836 tors. eta vs tors. theta energy: -27.537 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 901 Temperature: 1.050000 Total energy: -371.560411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.560411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.597481 (E_RNA) where: Base-Base interactions energy: -258.178 where: short stacking energy: -109.159 Base-Backbone interact. energy: -0.325 local terms energy: -113.095035 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -21.626 flat angles C4'-P-C4' energy: -26.364 flat angles P-C4'-P energy: -15.239 tors. eta vs tors. theta energy: -27.682 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 901 Temperature: 1.100000 Total energy: -347.911078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.911078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.244101 (E_RNA) where: Base-Base interactions energy: -245.549 where: short stacking energy: -93.758 Base-Backbone interact. energy: -1.202 local terms energy: -101.493326 where: bonds (distance) C4'-P energy: -19.856 bonds (distance) P-C4' energy: -20.925 flat angles C4'-P-C4' energy: -22.115 flat angles P-C4'-P energy: -15.916 tors. eta vs tors. theta energy: -22.681 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 901 Temperature: 1.150000 Total energy: -327.162477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.162477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.666160 (E_RNA) where: Base-Base interactions energy: -230.582 where: short stacking energy: -90.784 Base-Backbone interact. energy: -0.060 local terms energy: -97.023970 where: bonds (distance) C4'-P energy: -27.379 bonds (distance) P-C4' energy: -21.821 flat angles C4'-P-C4' energy: -21.533 flat angles P-C4'-P energy: -14.625 tors. eta vs tors. theta energy: -11.666 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 901 Temperature: 1.200000 Total energy: -332.489814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.489814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.595091 (E_RNA) where: Base-Base interactions energy: -235.076 where: short stacking energy: -96.440 Base-Backbone interact. energy: 1.242 local terms energy: -98.878127 where: bonds (distance) C4'-P energy: -21.862 bonds (distance) P-C4' energy: -21.294 flat angles C4'-P-C4' energy: -24.576 flat angles P-C4'-P energy: -14.991 tors. eta vs tors. theta energy: -16.154 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 901 Temperature: 1.250000 Total energy: -314.630655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.630655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.127040 (E_RNA) where: Base-Base interactions energy: -218.655 where: short stacking energy: -90.565 Base-Backbone interact. energy: -0.853 local terms energy: -95.619768 where: bonds (distance) C4'-P energy: -11.807 bonds (distance) P-C4' energy: -22.222 flat angles C4'-P-C4' energy: -25.115 flat angles P-C4'-P energy: -16.595 tors. eta vs tors. theta energy: -19.882 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 901 Temperature: 1.300000 Total energy: -276.412304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.412304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.177373 (E_RNA) where: Base-Base interactions energy: -186.233 where: short stacking energy: -77.912 Base-Backbone interact. energy: -0.324 local terms energy: -96.620573 where: bonds (distance) C4'-P energy: -21.939 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -24.020 flat angles P-C4'-P energy: -15.820 tors. eta vs tors. theta energy: -8.768 Dist. restrs. and SS energy: 6.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 901 Temperature: 1.350000 Total energy: -305.926055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.926055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.227134 (E_RNA) where: Base-Base interactions energy: -207.791 where: short stacking energy: -77.461 Base-Backbone interact. energy: -0.440 local terms energy: -98.087348 where: bonds (distance) C4'-P energy: -16.283 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -24.216 flat angles P-C4'-P energy: -16.884 tors. eta vs tors. theta energy: -16.016 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 902 Temperature: 0.900000 Total energy: -420.159246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.159246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.278101 (E_RNA) where: Base-Base interactions energy: -292.428 where: short stacking energy: -123.169 Base-Backbone interact. energy: -1.955 local terms energy: -125.895128 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -24.070 flat angles P-C4'-P energy: -18.927 tors. eta vs tors. theta energy: -31.706 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 902 Temperature: 0.950000 Total energy: -409.899898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.899898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.977849 (E_RNA) where: Base-Base interactions energy: -292.662 where: short stacking energy: -121.059 Base-Backbone interact. energy: -1.476 local terms energy: -115.839607 where: bonds (distance) C4'-P energy: -19.190 bonds (distance) P-C4' energy: -25.590 flat angles C4'-P-C4' energy: -25.737 flat angles P-C4'-P energy: -16.672 tors. eta vs tors. theta energy: -28.651 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 902 Temperature: 1.000000 Total energy: -372.138106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.138106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.177615 (E_RNA) where: Base-Base interactions energy: -258.770 where: short stacking energy: -111.904 Base-Backbone interact. energy: -0.591 local terms energy: -112.816352 where: bonds (distance) C4'-P energy: -21.877 bonds (distance) P-C4' energy: -23.516 flat angles C4'-P-C4' energy: -26.661 flat angles P-C4'-P energy: -13.588 tors. eta vs tors. theta energy: -27.175 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 902 Temperature: 1.050000 Total energy: -365.877620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.877620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.150768 (E_RNA) where: Base-Base interactions energy: -255.033 where: short stacking energy: -100.774 Base-Backbone interact. energy: -1.457 local terms energy: -109.660367 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -21.635 flat angles C4'-P-C4' energy: -25.081 flat angles P-C4'-P energy: -13.884 tors. eta vs tors. theta energy: -23.935 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 902 Temperature: 1.100000 Total energy: -329.851351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.851351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.947917 (E_RNA) where: Base-Base interactions energy: -230.417 where: short stacking energy: -97.102 Base-Backbone interact. energy: 0.877 local terms energy: -100.967498 where: bonds (distance) C4'-P energy: -21.563 bonds (distance) P-C4' energy: -25.153 flat angles C4'-P-C4' energy: -21.307 flat angles P-C4'-P energy: -12.916 tors. eta vs tors. theta energy: -20.030 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 902 Temperature: 1.150000 Total energy: -320.098654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.098654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.167201 (E_RNA) where: Base-Base interactions energy: -218.027 where: short stacking energy: -80.198 Base-Backbone interact. energy: -0.754 local terms energy: -101.387072 where: bonds (distance) C4'-P energy: -21.210 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -20.385 flat angles P-C4'-P energy: -18.596 tors. eta vs tors. theta energy: -19.032 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 902 Temperature: 1.200000 Total energy: -318.218940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.218940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.264295 (E_RNA) where: Base-Base interactions energy: -212.462 where: short stacking energy: -78.551 Base-Backbone interact. energy: 2.427 local terms energy: -108.229402 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -27.856 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -16.862 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 902 Temperature: 1.250000 Total energy: -314.250170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.250170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.910911 (E_RNA) where: Base-Base interactions energy: -216.025 where: short stacking energy: -82.033 Base-Backbone interact. energy: -1.758 local terms energy: -97.128195 where: bonds (distance) C4'-P energy: -19.305 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -19.451 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -13.819 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 902 Temperature: 1.300000 Total energy: -311.843022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.843022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.868773 (E_RNA) where: Base-Base interactions energy: -222.260 where: short stacking energy: -83.090 Base-Backbone interact. energy: 0.037 local terms energy: -89.645562 where: bonds (distance) C4'-P energy: -19.471 bonds (distance) P-C4' energy: -19.936 flat angles C4'-P-C4' energy: -19.636 flat angles P-C4'-P energy: -10.670 tors. eta vs tors. theta energy: -19.932 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 902 Temperature: 1.350000 Total energy: -268.131355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.131355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.804045 (E_RNA) where: Base-Base interactions energy: -183.876 where: short stacking energy: -70.081 Base-Backbone interact. energy: -0.384 local terms energy: -93.543722 where: bonds (distance) C4'-P energy: -16.144 bonds (distance) P-C4' energy: -30.541 flat angles C4'-P-C4' energy: -24.894 flat angles P-C4'-P energy: -13.466 tors. eta vs tors. theta energy: -8.499 Dist. restrs. and SS energy: 9.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 903 Temperature: 0.900000 Total energy: -419.740695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.740695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.755108 (E_RNA) where: Base-Base interactions energy: -296.173 where: short stacking energy: -120.560 Base-Backbone interact. energy: -1.246 local terms energy: -122.336415 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -28.069 flat angles C4'-P-C4' energy: -28.229 flat angles P-C4'-P energy: -18.445 tors. eta vs tors. theta energy: -27.717 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 903 Temperature: 0.950000 Total energy: -384.587357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.587357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.609904 (E_RNA) where: Base-Base interactions energy: -270.907 where: short stacking energy: -112.366 Base-Backbone interact. energy: -0.640 local terms energy: -113.062910 where: bonds (distance) C4'-P energy: -19.683 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -25.079 flat angles P-C4'-P energy: -13.936 tors. eta vs tors. theta energy: -25.899 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 903 Temperature: 1.000000 Total energy: -394.737351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.737351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.908586 (E_RNA) where: Base-Base interactions energy: -271.489 where: short stacking energy: -112.629 Base-Backbone interact. energy: -0.705 local terms energy: -122.714604 where: bonds (distance) C4'-P energy: -26.547 bonds (distance) P-C4' energy: -24.925 flat angles C4'-P-C4' energy: -23.307 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -28.865 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 903 Temperature: 1.050000 Total energy: -367.198835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.198835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.390882 (E_RNA) where: Base-Base interactions energy: -255.366 where: short stacking energy: -98.613 Base-Backbone interact. energy: -0.533 local terms energy: -111.492310 where: bonds (distance) C4'-P energy: -21.802 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -26.990 flat angles P-C4'-P energy: -14.059 tors. eta vs tors. theta energy: -19.879 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 903 Temperature: 1.100000 Total energy: -316.730876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.730876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.741556 (E_RNA) where: Base-Base interactions energy: -212.945 where: short stacking energy: -82.950 Base-Backbone interact. energy: 0.969 local terms energy: -104.765030 where: bonds (distance) C4'-P energy: -20.536 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -25.586 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -14.633 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 903 Temperature: 1.150000 Total energy: -317.579083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.579083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.783523 (E_RNA) where: Base-Base interactions energy: -225.995 where: short stacking energy: -89.855 Base-Backbone interact. energy: -0.851 local terms energy: -90.937422 where: bonds (distance) C4'-P energy: -17.922 bonds (distance) P-C4' energy: -19.649 flat angles C4'-P-C4' energy: -26.146 flat angles P-C4'-P energy: -10.034 tors. eta vs tors. theta energy: -17.185 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 903 Temperature: 1.200000 Total energy: -325.529321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.529321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.954603 (E_RNA) where: Base-Base interactions energy: -223.919 where: short stacking energy: -83.356 Base-Backbone interact. energy: -0.287 local terms energy: -101.748459 where: bonds (distance) C4'-P energy: -22.804 bonds (distance) P-C4' energy: -20.293 flat angles C4'-P-C4' energy: -24.950 flat angles P-C4'-P energy: -16.673 tors. eta vs tors. theta energy: -17.029 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 903 Temperature: 1.250000 Total energy: -325.174096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.174096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.338662 (E_RNA) where: Base-Base interactions energy: -237.566 where: short stacking energy: -88.731 Base-Backbone interact. energy: -1.819 local terms energy: -86.833039 where: bonds (distance) C4'-P energy: -21.484 bonds (distance) P-C4' energy: -15.872 flat angles C4'-P-C4' energy: -18.568 flat angles P-C4'-P energy: -15.894 tors. eta vs tors. theta energy: -15.015 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.880 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 903 Temperature: 1.300000 Total energy: -306.396348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.396348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.072435 (E_RNA) where: Base-Base interactions energy: -211.612 where: short stacking energy: -79.789 Base-Backbone interact. energy: -0.609 local terms energy: -94.851091 where: bonds (distance) C4'-P energy: -18.149 bonds (distance) P-C4' energy: -26.187 flat angles C4'-P-C4' energy: -19.224 flat angles P-C4'-P energy: -16.118 tors. eta vs tors. theta energy: -15.174 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 903 Temperature: 1.350000 Total energy: -289.137092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.137092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.116838 (E_RNA) where: Base-Base interactions energy: -207.831 where: short stacking energy: -93.587 Base-Backbone interact. energy: -0.302 local terms energy: -87.984033 where: bonds (distance) C4'-P energy: -23.273 bonds (distance) P-C4' energy: -15.560 flat angles C4'-P-C4' energy: -20.753 flat angles P-C4'-P energy: -10.485 tors. eta vs tors. theta energy: -17.913 Dist. restrs. and SS energy: 6.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 904 Temperature: 0.900000 Total energy: -416.175893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.175893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.420634 (E_RNA) where: Base-Base interactions energy: -290.240 where: short stacking energy: -122.194 Base-Backbone interact. energy: -1.179 local terms energy: -125.002148 where: bonds (distance) C4'-P energy: -29.064 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -24.212 flat angles P-C4'-P energy: -15.959 tors. eta vs tors. theta energy: -29.302 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 904 Temperature: 0.950000 Total energy: -376.792445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.792445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.833865 (E_RNA) where: Base-Base interactions energy: -263.474 where: short stacking energy: -116.686 Base-Backbone interact. energy: -1.058 local terms energy: -112.301888 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -25.820 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: -24.228 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 904 Temperature: 1.000000 Total energy: -390.560688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.560688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.633460 (E_RNA) where: Base-Base interactions energy: -268.913 where: short stacking energy: -103.705 Base-Backbone interact. energy: -1.356 local terms energy: -120.364756 where: bonds (distance) C4'-P energy: -15.676 bonds (distance) P-C4' energy: -28.369 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -25.824 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 904 Temperature: 1.050000 Total energy: -359.312285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.312285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.471748 (E_RNA) where: Base-Base interactions energy: -252.642 where: short stacking energy: -95.491 Base-Backbone interact. energy: 0.800 local terms energy: -107.630410 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -23.846 flat angles C4'-P-C4' energy: -24.828 flat angles P-C4'-P energy: -16.055 tors. eta vs tors. theta energy: -17.696 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 904 Temperature: 1.100000 Total energy: -345.969237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.969237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.100148 (E_RNA) where: Base-Base interactions energy: -243.096 where: short stacking energy: -113.457 Base-Backbone interact. energy: -0.088 local terms energy: -102.916846 where: bonds (distance) C4'-P energy: -20.122 bonds (distance) P-C4' energy: -18.813 flat angles C4'-P-C4' energy: -25.350 flat angles P-C4'-P energy: -14.114 tors. eta vs tors. theta energy: -24.519 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 904 Temperature: 1.150000 Total energy: -339.116754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.116754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.293022 (E_RNA) where: Base-Base interactions energy: -231.004 where: short stacking energy: -85.202 Base-Backbone interact. energy: -0.040 local terms energy: -108.248236 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -22.147 flat angles P-C4'-P energy: -15.110 tors. eta vs tors. theta energy: -20.515 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 904 Temperature: 1.200000 Total energy: -321.474991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.474991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.556856 (E_RNA) where: Base-Base interactions energy: -222.781 where: short stacking energy: -91.018 Base-Backbone interact. energy: -0.567 local terms energy: -98.208655 where: bonds (distance) C4'-P energy: -10.580 bonds (distance) P-C4' energy: -22.238 flat angles C4'-P-C4' energy: -23.517 flat angles P-C4'-P energy: -19.155 tors. eta vs tors. theta energy: -22.718 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 904 Temperature: 1.250000 Total energy: -338.800391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.800391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.997906 (E_RNA) where: Base-Base interactions energy: -224.040 where: short stacking energy: -88.522 Base-Backbone interact. energy: -1.944 local terms energy: -114.663890 where: bonds (distance) C4'-P energy: -25.342 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -15.311 tors. eta vs tors. theta energy: -19.380 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.650 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 904 Temperature: 1.300000 Total energy: -313.919364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.919364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.067460 (E_RNA) where: Base-Base interactions energy: -211.890 where: short stacking energy: -76.197 Base-Backbone interact. energy: -0.753 local terms energy: -101.424935 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -20.849 flat angles P-C4'-P energy: -13.495 tors. eta vs tors. theta energy: -19.303 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 904 Temperature: 1.350000 Total energy: -283.869929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.869929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.162098 (E_RNA) where: Base-Base interactions energy: -189.951 where: short stacking energy: -75.005 Base-Backbone interact. energy: -0.065 local terms energy: -99.146081 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -22.442 flat angles C4'-P-C4' energy: -23.206 flat angles P-C4'-P energy: -14.279 tors. eta vs tors. theta energy: -13.679 Dist. restrs. and SS energy: 5.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 905 Temperature: 0.900000 Total energy: -414.326189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.326189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.461603 (E_RNA) where: Base-Base interactions energy: -282.189 where: short stacking energy: -116.249 Base-Backbone interact. energy: -1.846 local terms energy: -130.426852 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -25.886 flat angles C4'-P-C4' energy: -28.478 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -28.962 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 905 Temperature: 0.950000 Total energy: -405.187562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.187562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.283427 (E_RNA) where: Base-Base interactions energy: -275.430 where: short stacking energy: -114.353 Base-Backbone interact. energy: -1.373 local terms energy: -128.480134 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -27.058 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 905 Temperature: 1.000000 Total energy: -368.210104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.210104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.348912 (E_RNA) where: Base-Base interactions energy: -249.029 where: short stacking energy: -108.423 Base-Backbone interact. energy: -0.566 local terms energy: -118.754342 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -28.049 flat angles C4'-P-C4' energy: -26.000 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -25.705 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 905 Temperature: 1.050000 Total energy: -374.192096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.192096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.192096 (E_RNA) where: Base-Base interactions energy: -258.166 where: short stacking energy: -98.596 Base-Backbone interact. energy: -0.180 local terms energy: -115.846704 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -24.886 flat angles P-C4'-P energy: -17.116 tors. eta vs tors. theta energy: -23.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 905 Temperature: 1.100000 Total energy: -343.400126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.400126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.455461 (E_RNA) where: Base-Base interactions energy: -235.888 where: short stacking energy: -99.021 Base-Backbone interact. energy: -0.096 local terms energy: -107.471713 where: bonds (distance) C4'-P energy: -17.433 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -18.756 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -26.283 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 905 Temperature: 1.150000 Total energy: -335.044616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.044616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.085909 (E_RNA) where: Base-Base interactions energy: -226.787 where: short stacking energy: -92.724 Base-Backbone interact. energy: 0.561 local terms energy: -108.860642 where: bonds (distance) C4'-P energy: -28.525 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -24.560 flat angles P-C4'-P energy: -7.822 tors. eta vs tors. theta energy: -22.520 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 905 Temperature: 1.200000 Total energy: -332.494863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.494863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.688731 (E_RNA) where: Base-Base interactions energy: -235.704 where: short stacking energy: -90.713 Base-Backbone interact. energy: -0.116 local terms energy: -96.868652 where: bonds (distance) C4'-P energy: -20.708 bonds (distance) P-C4' energy: -25.671 flat angles C4'-P-C4' energy: -22.131 flat angles P-C4'-P energy: -11.600 tors. eta vs tors. theta energy: -16.759 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 905 Temperature: 1.250000 Total energy: -337.550633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.550633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.136073 (E_RNA) where: Base-Base interactions energy: -231.867 where: short stacking energy: -95.068 Base-Backbone interact. energy: -2.390 local terms energy: -106.857756 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -12.391 tors. eta vs tors. theta energy: -20.103 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.978 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 905 Temperature: 1.300000 Total energy: -289.843205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.843205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.614415 (E_RNA) where: Base-Base interactions energy: -204.534 where: short stacking energy: -78.705 Base-Backbone interact. energy: 1.701 local terms energy: -87.780918 where: bonds (distance) C4'-P energy: -27.180 bonds (distance) P-C4' energy: -21.785 flat angles C4'-P-C4' energy: -17.215 flat angles P-C4'-P energy: -6.847 tors. eta vs tors. theta energy: -14.753 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 905 Temperature: 1.350000 Total energy: -271.839628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.839628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.706044 (E_RNA) where: Base-Base interactions energy: -184.958 where: short stacking energy: -77.576 Base-Backbone interact. energy: 0.499 local terms energy: -93.246663 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -21.914 flat angles P-C4'-P energy: -8.854 tors. eta vs tors. theta energy: -11.963 Dist. restrs. and SS energy: 5.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 906 Temperature: 0.900000 Total energy: -404.583132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.583132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.583132 (E_RNA) where: Base-Base interactions energy: -274.776 where: short stacking energy: -116.127 Base-Backbone interact. energy: -1.347 local terms energy: -128.460480 where: bonds (distance) C4'-P energy: -20.542 bonds (distance) P-C4' energy: -31.014 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -17.085 tors. eta vs tors. theta energy: -28.745 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 906 Temperature: 0.950000 Total energy: -405.402704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.402704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.723324 (E_RNA) where: Base-Base interactions energy: -278.224 where: short stacking energy: -116.269 Base-Backbone interact. energy: -1.628 local terms energy: -125.872003 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -29.611 flat angles C4'-P-C4' energy: -24.030 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -28.936 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 906 Temperature: 1.000000 Total energy: -360.954468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.954468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.954468 (E_RNA) where: Base-Base interactions energy: -251.070 where: short stacking energy: -94.480 Base-Backbone interact. energy: -1.074 local terms energy: -108.810558 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -25.026 flat angles P-C4'-P energy: -15.666 tors. eta vs tors. theta energy: -19.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 906 Temperature: 1.050000 Total energy: -368.086883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.086883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.113038 (E_RNA) where: Base-Base interactions energy: -255.004 where: short stacking energy: -111.622 Base-Backbone interact. energy: -0.583 local terms energy: -112.525269 where: bonds (distance) C4'-P energy: -19.522 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -27.636 flat angles P-C4'-P energy: -15.237 tors. eta vs tors. theta energy: -27.263 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 906 Temperature: 1.100000 Total energy: -325.248451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.248451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.308190 (E_RNA) where: Base-Base interactions energy: -215.819 where: short stacking energy: -83.617 Base-Backbone interact. energy: 0.385 local terms energy: -109.873776 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -27.000 flat angles C4'-P-C4' energy: -23.937 flat angles P-C4'-P energy: -19.109 tors. eta vs tors. theta energy: -12.839 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 906 Temperature: 1.150000 Total energy: -357.618891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.618891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.634196 (E_RNA) where: Base-Base interactions energy: -236.903 where: short stacking energy: -105.209 Base-Backbone interact. energy: -0.461 local terms energy: -120.269892 where: bonds (distance) C4'-P energy: -25.015 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -26.329 flat angles P-C4'-P energy: -13.603 tors. eta vs tors. theta energy: -27.886 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 906 Temperature: 1.200000 Total energy: -333.165796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.165796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.225302 (E_RNA) where: Base-Base interactions energy: -235.287 where: short stacking energy: -90.023 Base-Backbone interact. energy: 1.615 local terms energy: -99.553844 where: bonds (distance) C4'-P energy: -18.514 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -21.634 flat angles P-C4'-P energy: -8.031 tors. eta vs tors. theta energy: -23.173 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 906 Temperature: 1.250000 Total energy: -333.854090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.854090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.907854 (E_RNA) where: Base-Base interactions energy: -247.275 where: short stacking energy: -94.278 Base-Backbone interact. energy: -0.263 local terms energy: -88.417750 where: bonds (distance) C4'-P energy: -16.673 bonds (distance) P-C4' energy: -16.594 flat angles C4'-P-C4' energy: -22.445 flat angles P-C4'-P energy: -16.920 tors. eta vs tors. theta energy: -15.786 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.048 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 906 Temperature: 1.300000 Total energy: -316.517958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.517958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.635590 (E_RNA) where: Base-Base interactions energy: -219.516 where: short stacking energy: -87.326 Base-Backbone interact. energy: -0.721 local terms energy: -96.399011 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -22.534 flat angles C4'-P-C4' energy: -22.330 flat angles P-C4'-P energy: -11.115 tors. eta vs tors. theta energy: -16.897 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 906 Temperature: 1.350000 Total energy: -275.098366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.098366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.632377 (E_RNA) where: Base-Base interactions energy: -179.177 where: short stacking energy: -68.436 Base-Backbone interact. energy: 0.453 local terms energy: -103.908327 where: bonds (distance) C4'-P energy: -21.509 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -20.233 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -11.672 Dist. restrs. and SS energy: 7.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 907 Temperature: 0.900000 Total energy: -416.882875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.882875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.140082 (E_RNA) where: Base-Base interactions energy: -277.569 where: short stacking energy: -123.468 Base-Backbone interact. energy: -1.475 local terms energy: -138.096525 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -31.340 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 907 Temperature: 0.950000 Total energy: -408.140375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.140375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.454286 (E_RNA) where: Base-Base interactions energy: -286.273 where: short stacking energy: -118.289 Base-Backbone interact. energy: -1.867 local terms energy: -120.314292 where: bonds (distance) C4'-P energy: -25.798 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -28.292 flat angles P-C4'-P energy: -15.013 tors. eta vs tors. theta energy: -25.562 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 907 Temperature: 1.000000 Total energy: -364.477516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.477516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.569579 (E_RNA) where: Base-Base interactions energy: -252.698 where: short stacking energy: -96.186 Base-Backbone interact. energy: 1.331 local terms energy: -113.202835 where: bonds (distance) C4'-P energy: -25.227 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -25.082 flat angles P-C4'-P energy: -14.955 tors. eta vs tors. theta energy: -23.559 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 907 Temperature: 1.050000 Total energy: -331.174951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.174951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.540952 (E_RNA) where: Base-Base interactions energy: -224.751 where: short stacking energy: -90.129 Base-Backbone interact. energy: -1.060 local terms energy: -105.729520 where: bonds (distance) C4'-P energy: -26.216 bonds (distance) P-C4' energy: -28.147 flat angles C4'-P-C4' energy: -24.463 flat angles P-C4'-P energy: -10.774 tors. eta vs tors. theta energy: -16.129 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 907 Temperature: 1.100000 Total energy: -353.236843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.236843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.267233 (E_RNA) where: Base-Base interactions energy: -238.887 where: short stacking energy: -95.479 Base-Backbone interact. energy: -0.205 local terms energy: -114.175735 where: bonds (distance) C4'-P energy: -21.675 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -25.156 flat angles P-C4'-P energy: -16.336 tors. eta vs tors. theta energy: -24.663 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 907 Temperature: 1.150000 Total energy: -351.399312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.399312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.406126 (E_RNA) where: Base-Base interactions energy: -237.567 where: short stacking energy: -106.302 Base-Backbone interact. energy: -0.591 local terms energy: -113.248252 where: bonds (distance) C4'-P energy: -14.607 bonds (distance) P-C4' energy: -30.247 flat angles C4'-P-C4' energy: -26.373 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -22.129 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 907 Temperature: 1.200000 Total energy: -319.804439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.804439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.281773 (E_RNA) where: Base-Base interactions energy: -225.929 where: short stacking energy: -76.793 Base-Backbone interact. energy: 0.033 local terms energy: -94.384912 where: bonds (distance) C4'-P energy: -27.334 bonds (distance) P-C4' energy: -14.104 flat angles C4'-P-C4' energy: -21.184 flat angles P-C4'-P energy: -15.555 tors. eta vs tors. theta energy: -16.208 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 907 Temperature: 1.250000 Total energy: -334.960546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.960546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.123188 (E_RNA) where: Base-Base interactions energy: -240.460 where: short stacking energy: -99.224 Base-Backbone interact. energy: 1.268 local terms energy: -96.368245 where: bonds (distance) C4'-P energy: -21.088 bonds (distance) P-C4' energy: -23.157 flat angles C4'-P-C4' energy: -19.733 flat angles P-C4'-P energy: -14.825 tors. eta vs tors. theta energy: -17.566 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 907 Temperature: 1.300000 Total energy: -321.329508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.329508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.727409 (E_RNA) where: Base-Base interactions energy: -225.678 where: short stacking energy: -86.913 Base-Backbone interact. energy: 0.681 local terms energy: -96.729786 where: bonds (distance) C4'-P energy: -18.663 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -24.822 flat angles P-C4'-P energy: -15.608 tors. eta vs tors. theta energy: -12.313 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 907 Temperature: 1.350000 Total energy: -259.744996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.744996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.004819 (E_RNA) where: Base-Base interactions energy: -183.324 where: short stacking energy: -74.238 Base-Backbone interact. energy: -0.176 local terms energy: -84.504250 where: bonds (distance) C4'-P energy: -19.970 bonds (distance) P-C4' energy: -22.659 flat angles C4'-P-C4' energy: -13.969 flat angles P-C4'-P energy: -13.632 tors. eta vs tors. theta energy: -14.274 Dist. restrs. and SS energy: 8.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 908 Temperature: 0.900000 Total energy: -416.673636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.673636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.898260 (E_RNA) where: Base-Base interactions energy: -281.715 where: short stacking energy: -117.734 Base-Backbone interact. energy: -1.139 local terms energy: -134.044144 where: bonds (distance) C4'-P energy: -30.778 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -28.161 flat angles P-C4'-P energy: -16.503 tors. eta vs tors. theta energy: -29.122 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 908 Temperature: 0.950000 Total energy: -413.302590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.302590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.378888 (E_RNA) where: Base-Base interactions energy: -278.324 where: short stacking energy: -116.502 Base-Backbone interact. energy: -2.682 local terms energy: -132.372765 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -29.904 flat angles C4'-P-C4' energy: -27.855 flat angles P-C4'-P energy: -18.467 tors. eta vs tors. theta energy: -30.416 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 908 Temperature: 1.000000 Total energy: -380.035588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.035588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.055085 (E_RNA) where: Base-Base interactions energy: -264.936 where: short stacking energy: -106.797 Base-Backbone interact. energy: 0.135 local terms energy: -115.254197 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -25.247 flat angles P-C4'-P energy: -16.062 tors. eta vs tors. theta energy: -20.514 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 908 Temperature: 1.050000 Total energy: -339.777049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.777049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.849688 (E_RNA) where: Base-Base interactions energy: -231.823 where: short stacking energy: -90.567 Base-Backbone interact. energy: -2.202 local terms energy: -105.824876 where: bonds (distance) C4'-P energy: -14.714 bonds (distance) P-C4' energy: -32.164 flat angles C4'-P-C4' energy: -23.750 flat angles P-C4'-P energy: -16.010 tors. eta vs tors. theta energy: -19.188 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 908 Temperature: 1.100000 Total energy: -346.948389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.948389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.147528 (E_RNA) where: Base-Base interactions energy: -243.572 where: short stacking energy: -107.870 Base-Backbone interact. energy: 0.286 local terms energy: -103.861589 where: bonds (distance) C4'-P energy: -13.589 bonds (distance) P-C4' energy: -21.412 flat angles C4'-P-C4' energy: -25.777 flat angles P-C4'-P energy: -15.975 tors. eta vs tors. theta energy: -27.108 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 908 Temperature: 1.150000 Total energy: -339.522663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.522663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.556090 (E_RNA) where: Base-Base interactions energy: -236.141 where: short stacking energy: -95.186 Base-Backbone interact. energy: -0.393 local terms energy: -103.022458 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -18.681 flat angles C4'-P-C4' energy: -18.778 flat angles P-C4'-P energy: -14.083 tors. eta vs tors. theta energy: -24.474 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 908 Temperature: 1.200000 Total energy: -335.881733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.881733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.183727 (E_RNA) where: Base-Base interactions energy: -228.594 where: short stacking energy: -92.842 Base-Backbone interact. energy: -0.477 local terms energy: -107.142247 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -17.504 flat angles C4'-P-C4' energy: -27.053 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -21.891 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 908 Temperature: 1.250000 Total energy: -320.250619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.250619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.473544 (E_RNA) where: Base-Base interactions energy: -218.840 where: short stacking energy: -90.171 Base-Backbone interact. energy: 0.521 local terms energy: -102.154317 where: bonds (distance) C4'-P energy: -20.167 bonds (distance) P-C4' energy: -22.701 flat angles C4'-P-C4' energy: -20.313 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: -21.120 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 908 Temperature: 1.300000 Total energy: -306.834138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.834138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.996448 (E_RNA) where: Base-Base interactions energy: -215.323 where: short stacking energy: -79.579 Base-Backbone interact. energy: -0.896 local terms energy: -90.777258 where: bonds (distance) C4'-P energy: -20.154 bonds (distance) P-C4' energy: -17.176 flat angles C4'-P-C4' energy: -25.525 flat angles P-C4'-P energy: -7.641 tors. eta vs tors. theta energy: -20.281 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 908 Temperature: 1.350000 Total energy: -266.106698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.106698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.267838 (E_RNA) where: Base-Base interactions energy: -190.631 where: short stacking energy: -73.087 Base-Backbone interact. energy: -1.221 local terms energy: -81.415102 where: bonds (distance) C4'-P energy: -21.407 bonds (distance) P-C4' energy: -20.817 flat angles C4'-P-C4' energy: -12.693 flat angles P-C4'-P energy: -9.540 tors. eta vs tors. theta energy: -16.958 Dist. restrs. and SS energy: 7.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 909 Temperature: 0.900000 Total energy: -416.743538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.743538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.895925 (E_RNA) where: Base-Base interactions energy: -297.023 where: short stacking energy: -131.454 Base-Backbone interact. energy: -1.350 local terms energy: -118.522950 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -25.952 flat angles P-C4'-P energy: -12.263 tors. eta vs tors. theta energy: -30.230 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 909 Temperature: 0.950000 Total energy: -411.699646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.699646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.742378 (E_RNA) where: Base-Base interactions energy: -298.491 where: short stacking energy: -127.529 Base-Backbone interact. energy: -2.432 local terms energy: -110.819692 where: bonds (distance) C4'-P energy: -17.136 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -21.887 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -30.659 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 909 Temperature: 1.000000 Total energy: -374.831790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.831790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.930490 (E_RNA) where: Base-Base interactions energy: -257.775 where: short stacking energy: -100.434 Base-Backbone interact. energy: -2.172 local terms energy: -114.983277 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -21.889 flat angles C4'-P-C4' energy: -28.465 flat angles P-C4'-P energy: -17.443 tors. eta vs tors. theta energy: -21.369 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 909 Temperature: 1.050000 Total energy: -368.725458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.725458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.840473 (E_RNA) where: Base-Base interactions energy: -243.394 where: short stacking energy: -106.156 Base-Backbone interact. energy: -0.002 local terms energy: -125.794570 where: bonds (distance) C4'-P energy: -26.816 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -25.697 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -28.209 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 909 Temperature: 1.100000 Total energy: -335.533645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.533645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.745327 (E_RNA) where: Base-Base interactions energy: -242.395 where: short stacking energy: -96.550 Base-Backbone interact. energy: -1.020 local terms energy: -92.330188 where: bonds (distance) C4'-P energy: -19.175 bonds (distance) P-C4' energy: -22.480 flat angles C4'-P-C4' energy: -20.395 flat angles P-C4'-P energy: -12.888 tors. eta vs tors. theta energy: -17.393 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 909 Temperature: 1.150000 Total energy: -353.920375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.920375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.034222 (E_RNA) where: Base-Base interactions energy: -234.498 where: short stacking energy: -96.446 Base-Backbone interact. energy: 1.663 local terms energy: -121.199362 where: bonds (distance) C4'-P energy: -23.368 bonds (distance) P-C4' energy: -25.348 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: -25.836 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 909 Temperature: 1.200000 Total energy: -335.563840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.563840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.749884 (E_RNA) where: Base-Base interactions energy: -240.019 where: short stacking energy: -101.872 Base-Backbone interact. energy: 1.153 local terms energy: -96.884426 where: bonds (distance) C4'-P energy: -18.957 bonds (distance) P-C4' energy: -18.156 flat angles C4'-P-C4' energy: -19.459 flat angles P-C4'-P energy: -17.311 tors. eta vs tors. theta energy: -23.003 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 909 Temperature: 1.250000 Total energy: -321.301592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.301592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.449946 (E_RNA) where: Base-Base interactions energy: -228.900 where: short stacking energy: -95.966 Base-Backbone interact. energy: 0.841 local terms energy: -93.390779 where: bonds (distance) C4'-P energy: -19.759 bonds (distance) P-C4' energy: -16.101 flat angles C4'-P-C4' energy: -25.078 flat angles P-C4'-P energy: -8.173 tors. eta vs tors. theta energy: -24.280 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 909 Temperature: 1.300000 Total energy: -293.818188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.818188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.938272 (E_RNA) where: Base-Base interactions energy: -213.238 where: short stacking energy: -82.366 Base-Backbone interact. energy: -0.541 local terms energy: -80.563407 where: bonds (distance) C4'-P energy: -13.724 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -16.836 flat angles P-C4'-P energy: -11.055 tors. eta vs tors. theta energy: -15.384 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 909 Temperature: 1.350000 Total energy: -269.734915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.734915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.851126 (E_RNA) where: Base-Base interactions energy: -193.558 where: short stacking energy: -75.478 Base-Backbone interact. energy: -0.539 local terms energy: -83.753491 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -15.908 flat angles P-C4'-P energy: -13.688 tors. eta vs tors. theta energy: -12.388 Dist. restrs. and SS energy: 8.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 910 Temperature: 0.900000 Total energy: -416.156133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.156133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.248720 (E_RNA) where: Base-Base interactions energy: -296.008 where: short stacking energy: -126.156 Base-Backbone interact. energy: -0.598 local terms energy: -119.642875 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -21.797 flat angles C4'-P-C4' energy: -27.170 flat angles P-C4'-P energy: -15.093 tors. eta vs tors. theta energy: -29.216 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 910 Temperature: 0.950000 Total energy: -400.505280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.505280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.673818 (E_RNA) where: Base-Base interactions energy: -273.276 where: short stacking energy: -105.034 Base-Backbone interact. energy: -1.545 local terms energy: -125.853373 where: bonds (distance) C4'-P energy: -26.712 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -26.573 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -26.825 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 910 Temperature: 1.000000 Total energy: -372.238935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.238935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.337437 (E_RNA) where: Base-Base interactions energy: -251.154 where: short stacking energy: -108.559 Base-Backbone interact. energy: -0.668 local terms energy: -120.514748 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -25.194 flat angles P-C4'-P energy: -14.332 tors. eta vs tors. theta energy: -29.880 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 910 Temperature: 1.050000 Total energy: -354.707467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.707467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.104413 (E_RNA) where: Base-Base interactions energy: -244.441 where: short stacking energy: -88.929 Base-Backbone interact. energy: 0.375 local terms energy: -111.776767 where: bonds (distance) C4'-P energy: -26.667 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -25.361 flat angles P-C4'-P energy: -16.873 tors. eta vs tors. theta energy: -22.703 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.737 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 910 Temperature: 1.100000 Total energy: -346.514142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.514142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.655540 (E_RNA) where: Base-Base interactions energy: -237.386 where: short stacking energy: -95.190 Base-Backbone interact. energy: -0.216 local terms energy: -109.053410 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -21.201 flat angles P-C4'-P energy: -12.749 tors. eta vs tors. theta energy: -29.776 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 910 Temperature: 1.150000 Total energy: -354.254466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.254466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.498116 (E_RNA) where: Base-Base interactions energy: -248.618 where: short stacking energy: -101.073 Base-Backbone interact. energy: -0.889 local terms energy: -104.991942 where: bonds (distance) C4'-P energy: -21.914 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -24.723 flat angles P-C4'-P energy: -12.707 tors. eta vs tors. theta energy: -21.938 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 910 Temperature: 1.200000 Total energy: -332.374419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.374419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.452285 (E_RNA) where: Base-Base interactions energy: -222.258 where: short stacking energy: -87.754 Base-Backbone interact. energy: -0.679 local terms energy: -109.515897 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -23.874 flat angles P-C4'-P energy: -15.381 tors. eta vs tors. theta energy: -21.552 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 910 Temperature: 1.250000 Total energy: -321.210989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.210989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.419132 (E_RNA) where: Base-Base interactions energy: -228.005 where: short stacking energy: -85.241 Base-Backbone interact. energy: -0.500 local terms energy: -92.913953 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -26.805 flat angles C4'-P-C4' energy: -17.419 flat angles P-C4'-P energy: -10.374 tors. eta vs tors. theta energy: -15.666 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 910 Temperature: 1.300000 Total energy: -309.207839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.207839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.364519 (E_RNA) where: Base-Base interactions energy: -209.131 where: short stacking energy: -91.771 Base-Backbone interact. energy: -1.208 local terms energy: -106.025053 where: bonds (distance) C4'-P energy: -26.733 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -17.623 flat angles P-C4'-P energy: -17.193 tors. eta vs tors. theta energy: -19.884 Dist. restrs. and SS energy: 7.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 910 Temperature: 1.350000 Total energy: -285.782313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.782313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.549659 (E_RNA) where: Base-Base interactions energy: -208.830 where: short stacking energy: -81.096 Base-Backbone interact. energy: 4.412 local terms energy: -82.131397 where: bonds (distance) C4'-P energy: -17.145 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -17.160 flat angles P-C4'-P energy: -13.428 tors. eta vs tors. theta energy: -12.455 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 911 Temperature: 0.900000 Total energy: -425.441801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.441801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.524487 (E_RNA) where: Base-Base interactions energy: -304.446 where: short stacking energy: -128.629 Base-Backbone interact. energy: -2.332 local terms energy: -118.746182 where: bonds (distance) C4'-P energy: -24.990 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -24.758 flat angles P-C4'-P energy: -15.410 tors. eta vs tors. theta energy: -34.027 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 911 Temperature: 0.950000 Total energy: -383.037217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.037217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.122439 (E_RNA) where: Base-Base interactions energy: -258.924 where: short stacking energy: -116.952 Base-Backbone interact. energy: -1.163 local terms energy: -123.036137 where: bonds (distance) C4'-P energy: -26.489 bonds (distance) P-C4' energy: -30.076 flat angles C4'-P-C4' energy: -27.697 flat angles P-C4'-P energy: -12.068 tors. eta vs tors. theta energy: -26.706 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 911 Temperature: 1.000000 Total energy: -382.691071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.691071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.915999 (E_RNA) where: Base-Base interactions energy: -271.510 where: short stacking energy: -100.488 Base-Backbone interact. energy: -1.045 local terms energy: -110.360045 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -17.642 flat angles C4'-P-C4' energy: -24.941 flat angles P-C4'-P energy: -16.798 tors. eta vs tors. theta energy: -26.399 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 911 Temperature: 1.050000 Total energy: -359.400443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.400443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.457861 (E_RNA) where: Base-Base interactions energy: -249.177 where: short stacking energy: -98.543 Base-Backbone interact. energy: -1.149 local terms energy: -109.131968 where: bonds (distance) C4'-P energy: -15.852 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -24.857 flat angles P-C4'-P energy: -14.941 tors. eta vs tors. theta energy: -27.053 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 911 Temperature: 1.100000 Total energy: -342.682823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.682823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.977785 (E_RNA) where: Base-Base interactions energy: -237.035 where: short stacking energy: -96.492 Base-Backbone interact. energy: -1.184 local terms energy: -104.758927 where: bonds (distance) C4'-P energy: -21.049 bonds (distance) P-C4' energy: -18.753 flat angles C4'-P-C4' energy: -29.105 flat angles P-C4'-P energy: -17.278 tors. eta vs tors. theta energy: -18.575 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 911 Temperature: 1.150000 Total energy: -346.494301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.494301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.669851 (E_RNA) where: Base-Base interactions energy: -245.241 where: short stacking energy: -104.062 Base-Backbone interact. energy: -0.902 local terms energy: -100.527264 where: bonds (distance) C4'-P energy: -13.713 bonds (distance) P-C4' energy: -18.039 flat angles C4'-P-C4' energy: -23.189 flat angles P-C4'-P energy: -17.329 tors. eta vs tors. theta energy: -28.256 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 911 Temperature: 1.200000 Total energy: -347.555046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.555046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.664013 (E_RNA) where: Base-Base interactions energy: -241.500 where: short stacking energy: -101.795 Base-Backbone interact. energy: -1.264 local terms energy: -104.900017 where: bonds (distance) C4'-P energy: -19.425 bonds (distance) P-C4' energy: -19.650 flat angles C4'-P-C4' energy: -21.740 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -24.258 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 911 Temperature: 1.250000 Total energy: -335.159963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.159963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.696533 (E_RNA) where: Base-Base interactions energy: -241.035 where: short stacking energy: -101.390 Base-Backbone interact. energy: -0.947 local terms energy: -96.125376 where: bonds (distance) C4'-P energy: -20.423 bonds (distance) P-C4' energy: -15.891 flat angles C4'-P-C4' energy: -22.214 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: -17.961 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.411 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 911 Temperature: 1.300000 Total energy: -273.841403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.841403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.144095 (E_RNA) where: Base-Base interactions energy: -195.062 where: short stacking energy: -79.402 Base-Backbone interact. energy: 3.179 local terms energy: -92.261029 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -18.190 flat angles C4'-P-C4' energy: -21.279 flat angles P-C4'-P energy: -13.127 tors. eta vs tors. theta energy: -18.602 Dist. restrs. and SS energy: 10.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 911 Temperature: 1.350000 Total energy: -280.342710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.342710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.523735 (E_RNA) where: Base-Base interactions energy: -206.553 where: short stacking energy: -76.734 Base-Backbone interact. energy: 0.303 local terms energy: -74.274082 where: bonds (distance) C4'-P energy: -7.928 bonds (distance) P-C4' energy: -22.703 flat angles C4'-P-C4' energy: -16.298 flat angles P-C4'-P energy: -14.062 tors. eta vs tors. theta energy: -13.282 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 912 Temperature: 0.900000 Total energy: -440.131964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.131964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.201660 (E_RNA) where: Base-Base interactions energy: -304.166 where: short stacking energy: -130.470 Base-Backbone interact. energy: -1.904 local terms energy: -134.132186 where: bonds (distance) C4'-P energy: -24.038 bonds (distance) P-C4' energy: -31.389 flat angles C4'-P-C4' energy: -27.089 flat angles P-C4'-P energy: -17.164 tors. eta vs tors. theta energy: -34.452 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 912 Temperature: 0.950000 Total energy: -384.932460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.932460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.936196 (E_RNA) where: Base-Base interactions energy: -258.929 where: short stacking energy: -112.361 Base-Backbone interact. energy: -0.671 local terms energy: -125.336928 where: bonds (distance) C4'-P energy: -21.025 bonds (distance) P-C4' energy: -31.717 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: -26.447 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 912 Temperature: 1.000000 Total energy: -394.871583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.871583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.919872 (E_RNA) where: Base-Base interactions energy: -274.901 where: short stacking energy: -107.414 Base-Backbone interact. energy: -1.142 local terms energy: -118.876189 where: bonds (distance) C4'-P energy: -22.652 bonds (distance) P-C4' energy: -30.516 flat angles C4'-P-C4' energy: -25.467 flat angles P-C4'-P energy: -10.464 tors. eta vs tors. theta energy: -29.777 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 912 Temperature: 1.050000 Total energy: -354.204636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.204636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.211351 (E_RNA) where: Base-Base interactions energy: -247.099 where: short stacking energy: -103.562 Base-Backbone interact. energy: 0.834 local terms energy: -107.945548 where: bonds (distance) C4'-P energy: -14.714 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -21.246 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -24.527 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 912 Temperature: 1.100000 Total energy: -336.358114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.358114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.668303 (E_RNA) where: Base-Base interactions energy: -230.333 where: short stacking energy: -94.193 Base-Backbone interact. energy: 0.481 local terms energy: -106.815904 where: bonds (distance) C4'-P energy: -24.187 bonds (distance) P-C4' energy: -21.854 flat angles C4'-P-C4' energy: -21.625 flat angles P-C4'-P energy: -14.273 tors. eta vs tors. theta energy: -24.877 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 912 Temperature: 1.150000 Total energy: -329.417744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.417744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.660678 (E_RNA) where: Base-Base interactions energy: -234.917 where: short stacking energy: -94.353 Base-Backbone interact. energy: -1.879 local terms energy: -92.865093 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -17.681 flat angles C4'-P-C4' energy: -24.951 flat angles P-C4'-P energy: -7.878 tors. eta vs tors. theta energy: -17.385 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 912 Temperature: 1.200000 Total energy: -349.141364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.141364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.272197 (E_RNA) where: Base-Base interactions energy: -253.195 where: short stacking energy: -100.602 Base-Backbone interact. energy: -1.579 local terms energy: -94.498169 where: bonds (distance) C4'-P energy: -15.852 bonds (distance) P-C4' energy: -20.218 flat angles C4'-P-C4' energy: -23.240 flat angles P-C4'-P energy: -16.125 tors. eta vs tors. theta energy: -19.064 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 912 Temperature: 1.250000 Total energy: -310.481064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.481064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.548915 (E_RNA) where: Base-Base interactions energy: -231.374 where: short stacking energy: -88.926 Base-Backbone interact. energy: -0.492 local terms energy: -78.682910 where: bonds (distance) C4'-P energy: -19.257 bonds (distance) P-C4' energy: -20.195 flat angles C4'-P-C4' energy: -18.159 flat angles P-C4'-P energy: -14.173 tors. eta vs tors. theta energy: -6.899 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 912 Temperature: 1.300000 Total energy: -281.621607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.621607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.623271 (E_RNA) where: Base-Base interactions energy: -188.750 where: short stacking energy: -62.214 Base-Backbone interact. energy: -1.176 local terms energy: -91.697214 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -27.840 flat angles P-C4'-P energy: -7.479 tors. eta vs tors. theta energy: -10.888 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 912 Temperature: 1.350000 Total energy: -288.984485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.984485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.878492 (E_RNA) where: Base-Base interactions energy: -199.250 where: short stacking energy: -86.003 Base-Backbone interact. energy: -0.660 local terms energy: -95.968907 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -15.285 flat angles P-C4'-P energy: -14.867 tors. eta vs tors. theta energy: -19.215 Dist. restrs. and SS energy: 6.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 913 Temperature: 0.900000 Total energy: -425.142937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.142937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.305044 (E_RNA) where: Base-Base interactions energy: -287.389 where: short stacking energy: -128.856 Base-Backbone interact. energy: -1.282 local terms energy: -136.634253 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -18.207 tors. eta vs tors. theta energy: -32.901 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 913 Temperature: 0.950000 Total energy: -402.921421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.921421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.053220 (E_RNA) where: Base-Base interactions energy: -277.962 where: short stacking energy: -119.653 Base-Backbone interact. energy: 0.759 local terms energy: -125.850401 where: bonds (distance) C4'-P energy: -24.200 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -25.709 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -31.599 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 913 Temperature: 1.000000 Total energy: -379.821281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.821281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.821281 (E_RNA) where: Base-Base interactions energy: -255.654 where: short stacking energy: -107.114 Base-Backbone interact. energy: -0.110 local terms energy: -124.057247 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -28.821 flat angles P-C4'-P energy: -17.428 tors. eta vs tors. theta energy: -25.402 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 913 Temperature: 1.050000 Total energy: -329.663248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.663248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.279700 (E_RNA) where: Base-Base interactions energy: -228.569 where: short stacking energy: -96.497 Base-Backbone interact. energy: 1.933 local terms energy: -103.644073 where: bonds (distance) C4'-P energy: -19.270 bonds (distance) P-C4' energy: -16.586 flat angles C4'-P-C4' energy: -27.727 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -19.933 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 913 Temperature: 1.100000 Total energy: -346.665236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.665236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.995868 (E_RNA) where: Base-Base interactions energy: -252.136 where: short stacking energy: -111.002 Base-Backbone interact. energy: -0.340 local terms energy: -94.519529 where: bonds (distance) C4'-P energy: -16.498 bonds (distance) P-C4' energy: -11.047 flat angles C4'-P-C4' energy: -26.193 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -21.375 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 913 Temperature: 1.150000 Total energy: -339.383332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.383332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.446764 (E_RNA) where: Base-Base interactions energy: -235.705 where: short stacking energy: -97.723 Base-Backbone interact. energy: 0.143 local terms energy: -104.313769 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -28.505 flat angles P-C4'-P energy: -7.443 tors. eta vs tors. theta energy: -21.789 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 913 Temperature: 1.200000 Total energy: -330.230824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.230824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.266649 (E_RNA) where: Base-Base interactions energy: -226.349 where: short stacking energy: -82.409 Base-Backbone interact. energy: -2.777 local terms energy: -101.140429 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -22.891 flat angles P-C4'-P energy: -9.574 tors. eta vs tors. theta energy: -21.550 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 913 Temperature: 1.250000 Total energy: -279.901046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.901046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.031160 (E_RNA) where: Base-Base interactions energy: -199.751 where: short stacking energy: -79.653 Base-Backbone interact. energy: -0.581 local terms energy: -79.699748 where: bonds (distance) C4'-P energy: -18.652 bonds (distance) P-C4' energy: -20.142 flat angles C4'-P-C4' energy: -17.790 flat angles P-C4'-P energy: -12.512 tors. eta vs tors. theta energy: -10.604 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 913 Temperature: 1.300000 Total energy: -319.659227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.659227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.800722 (E_RNA) where: Base-Base interactions energy: -229.724 where: short stacking energy: -93.029 Base-Backbone interact. energy: 0.426 local terms energy: -90.502319 where: bonds (distance) C4'-P energy: -7.021 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -22.062 flat angles P-C4'-P energy: -17.789 tors. eta vs tors. theta energy: -18.756 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 913 Temperature: 1.350000 Total energy: -281.374775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.374775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.295169 (E_RNA) where: Base-Base interactions energy: -206.755 where: short stacking energy: -81.949 Base-Backbone interact. energy: -0.179 local terms energy: -84.361389 where: bonds (distance) C4'-P energy: -18.325 bonds (distance) P-C4' energy: -21.454 flat angles C4'-P-C4' energy: -18.878 flat angles P-C4'-P energy: -11.333 tors. eta vs tors. theta energy: -14.372 Dist. restrs. and SS energy: 9.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 914 Temperature: 0.900000 Total energy: -428.824495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.824495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.012039 (E_RNA) where: Base-Base interactions energy: -302.699 where: short stacking energy: -128.201 Base-Backbone interact. energy: -2.588 local terms energy: -123.725449 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -23.487 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -32.786 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 914 Temperature: 0.950000 Total energy: -414.167830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.167830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.287687 (E_RNA) where: Base-Base interactions energy: -287.400 where: short stacking energy: -123.504 Base-Backbone interact. energy: -1.138 local terms energy: -125.749270 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -22.612 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -16.491 tors. eta vs tors. theta energy: -31.521 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 914 Temperature: 1.000000 Total energy: -381.486112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.486112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.692928 (E_RNA) where: Base-Base interactions energy: -264.573 where: short stacking energy: -121.296 Base-Backbone interact. energy: -0.766 local terms energy: -116.354035 where: bonds (distance) C4'-P energy: -21.603 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -24.679 flat angles P-C4'-P energy: -17.896 tors. eta vs tors. theta energy: -28.891 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 914 Temperature: 1.050000 Total energy: -353.918381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.918381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.082166 (E_RNA) where: Base-Base interactions energy: -248.906 where: short stacking energy: -113.543 Base-Backbone interact. energy: -0.693 local terms energy: -104.483647 where: bonds (distance) C4'-P energy: -21.541 bonds (distance) P-C4' energy: -20.313 flat angles C4'-P-C4' energy: -22.893 flat angles P-C4'-P energy: -12.819 tors. eta vs tors. theta energy: -26.918 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 914 Temperature: 1.100000 Total energy: -366.033168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.033168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.178937 (E_RNA) where: Base-Base interactions energy: -247.627 where: short stacking energy: -102.531 Base-Backbone interact. energy: 1.031 local terms energy: -119.582823 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -23.559 flat angles C4'-P-C4' energy: -26.381 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: -24.849 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 914 Temperature: 1.150000 Total energy: -347.413353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.413353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.559116 (E_RNA) where: Base-Base interactions energy: -227.515 where: short stacking energy: -93.689 Base-Backbone interact. energy: -0.227 local terms energy: -119.817400 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -27.630 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -21.114 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 914 Temperature: 1.200000 Total energy: -307.426845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.426845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.605106 (E_RNA) where: Base-Base interactions energy: -213.774 where: short stacking energy: -87.223 Base-Backbone interact. energy: -0.526 local terms energy: -94.305082 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -20.303 flat angles C4'-P-C4' energy: -23.735 flat angles P-C4'-P energy: -13.567 tors. eta vs tors. theta energy: -16.153 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 914 Temperature: 1.250000 Total energy: -328.656768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.656768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.723751 (E_RNA) where: Base-Base interactions energy: -231.247 where: short stacking energy: -86.957 Base-Backbone interact. energy: -1.225 local terms energy: -96.251895 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -13.979 flat angles C4'-P-C4' energy: -19.567 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -18.962 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 914 Temperature: 1.300000 Total energy: -304.824021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.824021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.872811 (E_RNA) where: Base-Base interactions energy: -207.316 where: short stacking energy: -84.075 Base-Backbone interact. energy: 1.091 local terms energy: -98.648225 where: bonds (distance) C4'-P energy: -16.826 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -22.966 flat angles P-C4'-P energy: -17.443 tors. eta vs tors. theta energy: -17.695 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 914 Temperature: 1.350000 Total energy: -270.425336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.425336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.679913 (E_RNA) where: Base-Base interactions energy: -193.509 where: short stacking energy: -73.700 Base-Backbone interact. energy: -0.263 local terms energy: -83.907491 where: bonds (distance) C4'-P energy: -19.574 bonds (distance) P-C4' energy: -20.628 flat angles C4'-P-C4' energy: -14.755 flat angles P-C4'-P energy: -13.810 tors. eta vs tors. theta energy: -15.141 Dist. restrs. and SS energy: 7.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 915 Temperature: 0.900000 Total energy: -438.826367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.826367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.918909 (E_RNA) where: Base-Base interactions energy: -308.472 where: short stacking energy: -137.247 Base-Backbone interact. energy: -1.787 local terms energy: -128.659637 where: bonds (distance) C4'-P energy: -20.059 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -27.619 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -33.115 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 915 Temperature: 0.950000 Total energy: -418.200347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.200347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.393671 (E_RNA) where: Base-Base interactions energy: -288.434 where: short stacking energy: -122.325 Base-Backbone interact. energy: -1.546 local terms energy: -128.413433 where: bonds (distance) C4'-P energy: -27.917 bonds (distance) P-C4' energy: -24.935 flat angles C4'-P-C4' energy: -24.862 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -29.574 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 915 Temperature: 1.000000 Total energy: -376.314150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.314150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.528630 (E_RNA) where: Base-Base interactions energy: -253.772 where: short stacking energy: -118.128 Base-Backbone interact. energy: -0.343 local terms energy: -122.413824 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -25.610 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: -30.940 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 915 Temperature: 1.050000 Total energy: -369.206390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.206390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.422590 (E_RNA) where: Base-Base interactions energy: -258.757 where: short stacking energy: -105.787 Base-Backbone interact. energy: -1.606 local terms energy: -109.059571 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -24.265 flat angles C4'-P-C4' energy: -27.217 flat angles P-C4'-P energy: -14.092 tors. eta vs tors. theta energy: -19.869 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 915 Temperature: 1.100000 Total energy: -354.494245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.494245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.582678 (E_RNA) where: Base-Base interactions energy: -241.967 where: short stacking energy: -102.205 Base-Backbone interact. energy: 0.417 local terms energy: -113.032295 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -18.035 flat angles C4'-P-C4' energy: -26.439 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -24.388 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 915 Temperature: 1.150000 Total energy: -326.987948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.987948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.260992 (E_RNA) where: Base-Base interactions energy: -224.168 where: short stacking energy: -84.955 Base-Backbone interact. energy: 2.182 local terms energy: -105.274247 where: bonds (distance) C4'-P energy: -20.234 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -25.937 flat angles P-C4'-P energy: -11.776 tors. eta vs tors. theta energy: -19.271 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 915 Temperature: 1.200000 Total energy: -370.777067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.777067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.814899 (E_RNA) where: Base-Base interactions energy: -248.994 where: short stacking energy: -99.662 Base-Backbone interact. energy: -0.534 local terms energy: -121.286811 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -23.836 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -16.639 tors. eta vs tors. theta energy: -27.059 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 915 Temperature: 1.250000 Total energy: -319.346146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.346146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.507880 (E_RNA) where: Base-Base interactions energy: -227.013 where: short stacking energy: -87.965 Base-Backbone interact. energy: -0.871 local terms energy: -91.624007 where: bonds (distance) C4'-P energy: -13.281 bonds (distance) P-C4' energy: -22.693 flat angles C4'-P-C4' energy: -25.913 flat angles P-C4'-P energy: -14.924 tors. eta vs tors. theta energy: -14.812 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 915 Temperature: 1.300000 Total energy: -317.945038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.945038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.045761 (E_RNA) where: Base-Base interactions energy: -222.739 where: short stacking energy: -89.250 Base-Backbone interact. energy: -1.697 local terms energy: -93.610504 where: bonds (distance) C4'-P energy: -19.346 bonds (distance) P-C4' energy: -17.976 flat angles C4'-P-C4' energy: -25.411 flat angles P-C4'-P energy: -13.229 tors. eta vs tors. theta energy: -17.648 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 915 Temperature: 1.350000 Total energy: -261.829774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.829774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.729025 (E_RNA) where: Base-Base interactions energy: -195.123 where: short stacking energy: -80.998 Base-Backbone interact. energy: 0.137 local terms energy: -73.743423 where: bonds (distance) C4'-P energy: -15.776 bonds (distance) P-C4' energy: -17.796 flat angles C4'-P-C4' energy: -13.416 flat angles P-C4'-P energy: -14.363 tors. eta vs tors. theta energy: -12.392 Dist. restrs. and SS energy: 6.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 916 Temperature: 0.900000 Total energy: -427.394344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.394344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.425548 (E_RNA) where: Base-Base interactions energy: -302.247 where: short stacking energy: -129.796 Base-Backbone interact. energy: -1.310 local terms energy: -123.868161 where: bonds (distance) C4'-P energy: -23.293 bonds (distance) P-C4' energy: -26.486 flat angles C4'-P-C4' energy: -23.282 flat angles P-C4'-P energy: -15.762 tors. eta vs tors. theta energy: -35.045 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 916 Temperature: 0.950000 Total energy: -399.384761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.384761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.484052 (E_RNA) where: Base-Base interactions energy: -280.973 where: short stacking energy: -114.636 Base-Backbone interact. energy: -1.050 local terms energy: -117.461200 where: bonds (distance) C4'-P energy: -17.319 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -25.396 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -29.831 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 916 Temperature: 1.000000 Total energy: -367.580532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.580532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.756635 (E_RNA) where: Base-Base interactions energy: -241.904 where: short stacking energy: -103.294 Base-Backbone interact. energy: -1.079 local terms energy: -124.773055 where: bonds (distance) C4'-P energy: -20.423 bonds (distance) P-C4' energy: -28.719 flat angles C4'-P-C4' energy: -25.240 flat angles P-C4'-P energy: -19.624 tors. eta vs tors. theta energy: -30.766 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 916 Temperature: 1.050000 Total energy: -350.044626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.044626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.597157 (E_RNA) where: Base-Base interactions energy: -239.936 where: short stacking energy: -103.982 Base-Backbone interact. energy: -0.012 local terms energy: -110.649323 where: bonds (distance) C4'-P energy: -20.721 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -28.003 flat angles P-C4'-P energy: -15.323 tors. eta vs tors. theta energy: -21.134 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 916 Temperature: 1.100000 Total energy: -323.036115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.036115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.555815 (E_RNA) where: Base-Base interactions energy: -218.562 where: short stacking energy: -82.531 Base-Backbone interact. energy: -1.602 local terms energy: -103.392188 where: bonds (distance) C4'-P energy: -28.286 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -7.690 tors. eta vs tors. theta energy: -13.813 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 916 Temperature: 1.150000 Total energy: -327.242589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.242589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.380813 (E_RNA) where: Base-Base interactions energy: -223.147 where: short stacking energy: -89.811 Base-Backbone interact. energy: -0.746 local terms energy: -103.487645 where: bonds (distance) C4'-P energy: -17.343 bonds (distance) P-C4' energy: -20.708 flat angles C4'-P-C4' energy: -20.325 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: -26.352 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 916 Temperature: 1.200000 Total energy: -372.191509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.191509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.207008 (E_RNA) where: Base-Base interactions energy: -253.347 where: short stacking energy: -103.701 Base-Backbone interact. energy: -0.458 local terms energy: -118.401742 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -28.008 flat angles P-C4'-P energy: -13.317 tors. eta vs tors. theta energy: -26.213 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 916 Temperature: 1.250000 Total energy: -297.352705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.352705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.727373 (E_RNA) where: Base-Base interactions energy: -208.786 where: short stacking energy: -74.979 Base-Backbone interact. energy: -0.436 local terms energy: -88.504530 where: bonds (distance) C4'-P energy: -14.608 bonds (distance) P-C4' energy: -23.206 flat angles C4'-P-C4' energy: -18.555 flat angles P-C4'-P energy: -16.144 tors. eta vs tors. theta energy: -15.991 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 916 Temperature: 1.300000 Total energy: -277.213564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.213564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.267514 (E_RNA) where: Base-Base interactions energy: -197.361 where: short stacking energy: -76.580 Base-Backbone interact. energy: -0.554 local terms energy: -85.353104 where: bonds (distance) C4'-P energy: -19.940 bonds (distance) P-C4' energy: -23.924 flat angles C4'-P-C4' energy: -25.839 flat angles P-C4'-P energy: -9.355 tors. eta vs tors. theta energy: -6.294 Dist. restrs. and SS energy: 6.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 916 Temperature: 1.350000 Total energy: -312.182705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.182705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.418811 (E_RNA) where: Base-Base interactions energy: -232.011 where: short stacking energy: -84.548 Base-Backbone interact. energy: -1.099 local terms energy: -79.788634 where: bonds (distance) C4'-P energy: -15.023 bonds (distance) P-C4' energy: -18.739 flat angles C4'-P-C4' energy: -22.076 flat angles P-C4'-P energy: -7.566 tors. eta vs tors. theta energy: -16.385 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 917 Temperature: 0.900000 Total energy: -429.111948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.111948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.151240 (E_RNA) where: Base-Base interactions energy: -295.048 where: short stacking energy: -125.345 Base-Backbone interact. energy: -1.836 local terms energy: -132.266470 where: bonds (distance) C4'-P energy: -30.157 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -26.571 flat angles P-C4'-P energy: -16.966 tors. eta vs tors. theta energy: -30.892 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 917 Temperature: 0.950000 Total energy: -390.993003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.993003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.051695 (E_RNA) where: Base-Base interactions energy: -272.076 where: short stacking energy: -108.728 Base-Backbone interact. energy: 0.182 local terms energy: -119.157377 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -33.090 flat angles C4'-P-C4' energy: -23.864 flat angles P-C4'-P energy: -12.270 tors. eta vs tors. theta energy: -27.203 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 917 Temperature: 1.000000 Total energy: -364.856308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.856308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.148493 (E_RNA) where: Base-Base interactions energy: -240.327 where: short stacking energy: -102.560 Base-Backbone interact. energy: -1.254 local terms energy: -123.567876 where: bonds (distance) C4'-P energy: -22.900 bonds (distance) P-C4' energy: -31.003 flat angles C4'-P-C4' energy: -23.640 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -26.518 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 917 Temperature: 1.050000 Total energy: -353.830251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.830251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.873075 (E_RNA) where: Base-Base interactions energy: -235.099 where: short stacking energy: -98.823 Base-Backbone interact. energy: 0.512 local terms energy: -119.286572 where: bonds (distance) C4'-P energy: -26.796 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -26.518 flat angles P-C4'-P energy: -18.449 tors. eta vs tors. theta energy: -24.043 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 917 Temperature: 1.100000 Total energy: -328.767025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.767025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.848856 (E_RNA) where: Base-Base interactions energy: -229.618 where: short stacking energy: -94.762 Base-Backbone interact. energy: -0.648 local terms energy: -98.582719 where: bonds (distance) C4'-P energy: -17.614 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -21.745 flat angles P-C4'-P energy: -13.840 tors. eta vs tors. theta energy: -17.497 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 917 Temperature: 1.150000 Total energy: -349.623888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.623888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.775755 (E_RNA) where: Base-Base interactions energy: -242.567 where: short stacking energy: -99.024 Base-Backbone interact. energy: -0.063 local terms energy: -107.146255 where: bonds (distance) C4'-P energy: -23.375 bonds (distance) P-C4' energy: -24.783 flat angles C4'-P-C4' energy: -22.576 flat angles P-C4'-P energy: -10.544 tors. eta vs tors. theta energy: -25.868 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 917 Temperature: 1.200000 Total energy: -340.172377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.172377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.423043 (E_RNA) where: Base-Base interactions energy: -221.670 where: short stacking energy: -93.413 Base-Backbone interact. energy: 0.209 local terms energy: -118.962019 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -25.164 flat angles C4'-P-C4' energy: -26.819 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -26.086 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 917 Temperature: 1.250000 Total energy: -321.961620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.961620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.003215 (E_RNA) where: Base-Base interactions energy: -221.632 where: short stacking energy: -91.685 Base-Backbone interact. energy: -0.983 local terms energy: -99.388402 where: bonds (distance) C4'-P energy: -19.769 bonds (distance) P-C4' energy: -21.081 flat angles C4'-P-C4' energy: -21.726 flat angles P-C4'-P energy: -13.771 tors. eta vs tors. theta energy: -23.041 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 917 Temperature: 1.300000 Total energy: -272.190261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.190261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.152499 (E_RNA) where: Base-Base interactions energy: -191.826 where: short stacking energy: -66.312 Base-Backbone interact. energy: -0.334 local terms energy: -86.992765 where: bonds (distance) C4'-P energy: -15.186 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -18.710 flat angles P-C4'-P energy: -17.111 tors. eta vs tors. theta energy: -8.760 Dist. restrs. and SS energy: 6.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 917 Temperature: 1.350000 Total energy: -304.305424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.305424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.584403 (E_RNA) where: Base-Base interactions energy: -218.619 where: short stacking energy: -84.942 Base-Backbone interact. energy: -0.899 local terms energy: -85.067102 where: bonds (distance) C4'-P energy: -20.668 bonds (distance) P-C4' energy: -18.795 flat angles C4'-P-C4' energy: -17.669 flat angles P-C4'-P energy: -16.753 tors. eta vs tors. theta energy: -11.182 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 918 Temperature: 0.900000 Total energy: -427.710650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.710650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.807073 (E_RNA) where: Base-Base interactions energy: -289.240 where: short stacking energy: -123.269 Base-Backbone interact. energy: -2.360 local terms energy: -136.207471 where: bonds (distance) C4'-P energy: -27.672 bonds (distance) P-C4' energy: -28.660 flat angles C4'-P-C4' energy: -25.514 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -33.638 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 918 Temperature: 0.950000 Total energy: -392.343331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.343331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.446717 (E_RNA) where: Base-Base interactions energy: -272.076 where: short stacking energy: -104.499 Base-Backbone interact. energy: -1.936 local terms energy: -118.435295 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -25.784 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -25.985 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 918 Temperature: 1.000000 Total energy: -367.844506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.844506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.955331 (E_RNA) where: Base-Base interactions energy: -251.413 where: short stacking energy: -115.889 Base-Backbone interact. energy: -0.112 local terms energy: -116.430006 where: bonds (distance) C4'-P energy: -18.221 bonds (distance) P-C4' energy: -24.320 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -24.972 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 918 Temperature: 1.050000 Total energy: -366.214772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.214772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.214772 (E_RNA) where: Base-Base interactions energy: -240.636 where: short stacking energy: -106.455 Base-Backbone interact. energy: -0.413 local terms energy: -125.189735 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -17.997 tors. eta vs tors. theta energy: -28.259 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 918 Temperature: 1.100000 Total energy: -364.409872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.409872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.694245 (E_RNA) where: Base-Base interactions energy: -239.529 where: short stacking energy: -106.177 Base-Backbone interact. energy: -2.001 local terms energy: -123.164022 where: bonds (distance) C4'-P energy: -22.896 bonds (distance) P-C4' energy: -28.729 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -15.390 tors. eta vs tors. theta energy: -27.314 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 918 Temperature: 1.150000 Total energy: -345.093260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.093260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.656537 (E_RNA) where: Base-Base interactions energy: -231.104 where: short stacking energy: -98.749 Base-Backbone interact. energy: -1.025 local terms energy: -113.527183 where: bonds (distance) C4'-P energy: -21.139 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -25.625 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -23.200 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 918 Temperature: 1.200000 Total energy: -330.646949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.646949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.180964 (E_RNA) where: Base-Base interactions energy: -229.217 where: short stacking energy: -92.499 Base-Backbone interact. energy: -1.706 local terms energy: -100.257457 where: bonds (distance) C4'-P energy: -19.579 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -23.006 flat angles P-C4'-P energy: -13.142 tors. eta vs tors. theta energy: -20.006 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 918 Temperature: 1.250000 Total energy: -329.201464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.201464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.345419 (E_RNA) where: Base-Base interactions energy: -232.936 where: short stacking energy: -90.516 Base-Backbone interact. energy: -0.607 local terms energy: -95.802231 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -24.308 flat angles C4'-P-C4' energy: -22.580 flat angles P-C4'-P energy: -7.219 tors. eta vs tors. theta energy: -19.372 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 918 Temperature: 1.300000 Total energy: -311.986491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.986491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.221473 (E_RNA) where: Base-Base interactions energy: -212.578 where: short stacking energy: -81.637 Base-Backbone interact. energy: -0.995 local terms energy: -98.648164 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -29.575 flat angles C4'-P-C4' energy: -18.877 flat angles P-C4'-P energy: -12.337 tors. eta vs tors. theta energy: -14.522 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 918 Temperature: 1.350000 Total energy: -280.341268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.341268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.587913 (E_RNA) where: Base-Base interactions energy: -199.197 where: short stacking energy: -78.078 Base-Backbone interact. energy: -0.408 local terms energy: -87.982697 where: bonds (distance) C4'-P energy: -15.545 bonds (distance) P-C4' energy: -19.118 flat angles C4'-P-C4' energy: -25.124 flat angles P-C4'-P energy: -13.354 tors. eta vs tors. theta energy: -14.842 Dist. restrs. and SS energy: 7.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 919 Temperature: 0.900000 Total energy: -432.253680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.253680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.260728 (E_RNA) where: Base-Base interactions energy: -300.863 where: short stacking energy: -129.427 Base-Backbone interact. energy: -1.805 local terms energy: -129.592411 where: bonds (distance) C4'-P energy: -25.309 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -25.524 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: -33.298 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 919 Temperature: 0.950000 Total energy: -394.859297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.859297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.045108 (E_RNA) where: Base-Base interactions energy: -275.062 where: short stacking energy: -115.818 Base-Backbone interact. energy: -0.407 local terms energy: -119.576942 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -26.014 flat angles P-C4'-P energy: -17.864 tors. eta vs tors. theta energy: -27.051 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 919 Temperature: 1.000000 Total energy: -370.891350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.891350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.238404 (E_RNA) where: Base-Base interactions energy: -261.407 where: short stacking energy: -122.351 Base-Backbone interact. energy: -0.668 local terms energy: -109.163456 where: bonds (distance) C4'-P energy: -16.160 bonds (distance) P-C4' energy: -22.621 flat angles C4'-P-C4' energy: -23.661 flat angles P-C4'-P energy: -17.262 tors. eta vs tors. theta energy: -29.459 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 919 Temperature: 1.050000 Total energy: -374.537435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.537435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.770690 (E_RNA) where: Base-Base interactions energy: -253.477 where: short stacking energy: -116.014 Base-Backbone interact. energy: -0.677 local terms energy: -120.616459 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -20.003 flat angles P-C4'-P energy: -17.520 tors. eta vs tors. theta energy: -30.299 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 919 Temperature: 1.100000 Total energy: -364.489303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.489303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.685200 (E_RNA) where: Base-Base interactions energy: -239.806 where: short stacking energy: -98.457 Base-Backbone interact. energy: -0.949 local terms energy: -123.929404 where: bonds (distance) C4'-P energy: -24.398 bonds (distance) P-C4' energy: -31.354 flat angles C4'-P-C4' energy: -26.394 flat angles P-C4'-P energy: -17.448 tors. eta vs tors. theta energy: -24.336 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 919 Temperature: 1.150000 Total energy: -326.726856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.726856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.969037 (E_RNA) where: Base-Base interactions energy: -226.361 where: short stacking energy: -90.476 Base-Backbone interact. energy: -1.047 local terms energy: -99.561658 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -20.116 flat angles C4'-P-C4' energy: -22.373 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -14.445 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 919 Temperature: 1.200000 Total energy: -325.249387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.249387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.528355 (E_RNA) where: Base-Base interactions energy: -224.275 where: short stacking energy: -92.767 Base-Backbone interact. energy: 1.876 local terms energy: -103.129399 where: bonds (distance) C4'-P energy: -24.618 bonds (distance) P-C4' energy: -19.250 flat angles C4'-P-C4' energy: -27.289 flat angles P-C4'-P energy: -15.968 tors. eta vs tors. theta energy: -16.005 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 919 Temperature: 1.250000 Total energy: -334.181724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.181724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.294634 (E_RNA) where: Base-Base interactions energy: -233.653 where: short stacking energy: -95.750 Base-Backbone interact. energy: -0.896 local terms energy: -99.745726 where: bonds (distance) C4'-P energy: -18.755 bonds (distance) P-C4' energy: -17.622 flat angles C4'-P-C4' energy: -28.567 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -14.941 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 919 Temperature: 1.300000 Total energy: -310.614545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.614545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.749606 (E_RNA) where: Base-Base interactions energy: -208.455 where: short stacking energy: -71.517 Base-Backbone interact. energy: -1.787 local terms energy: -100.507227 where: bonds (distance) C4'-P energy: -23.703 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -23.480 flat angles P-C4'-P energy: -14.906 tors. eta vs tors. theta energy: -15.109 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 919 Temperature: 1.350000 Total energy: -286.543461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.543461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.968194 (E_RNA) where: Base-Base interactions energy: -202.498 where: short stacking energy: -84.629 Base-Backbone interact. energy: -1.876 local terms energy: -88.593683 where: bonds (distance) C4'-P energy: -24.075 bonds (distance) P-C4' energy: -14.814 flat angles C4'-P-C4' energy: -17.297 flat angles P-C4'-P energy: -13.390 tors. eta vs tors. theta energy: -19.018 Dist. restrs. and SS energy: 6.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 920 Temperature: 0.900000 Total energy: -427.139863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.139863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.275301 (E_RNA) where: Base-Base interactions energy: -299.074 where: short stacking energy: -130.503 Base-Backbone interact. energy: -1.382 local terms energy: -126.819353 where: bonds (distance) C4'-P energy: -23.939 bonds (distance) P-C4' energy: -24.710 flat angles C4'-P-C4' energy: -26.321 flat angles P-C4'-P energy: -19.485 tors. eta vs tors. theta energy: -32.364 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 920 Temperature: 0.950000 Total energy: -396.821734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.821734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.947791 (E_RNA) where: Base-Base interactions energy: -281.522 where: short stacking energy: -104.855 Base-Backbone interact. energy: -0.291 local terms energy: -115.135294 where: bonds (distance) C4'-P energy: -23.781 bonds (distance) P-C4' energy: -22.199 flat angles C4'-P-C4' energy: -26.729 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -22.423 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 920 Temperature: 1.000000 Total energy: -380.678797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.678797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.721739 (E_RNA) where: Base-Base interactions energy: -254.653 where: short stacking energy: -121.436 Base-Backbone interact. energy: -0.804 local terms energy: -125.265215 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -15.891 tors. eta vs tors. theta energy: -32.985 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 920 Temperature: 1.050000 Total energy: -351.185172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.185172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.268284 (E_RNA) where: Base-Base interactions energy: -245.099 where: short stacking energy: -103.104 Base-Backbone interact. energy: -0.500 local terms energy: -105.668933 where: bonds (distance) C4'-P energy: -29.128 bonds (distance) P-C4' energy: -19.001 flat angles C4'-P-C4' energy: -21.954 flat angles P-C4'-P energy: -13.138 tors. eta vs tors. theta energy: -22.448 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 920 Temperature: 1.100000 Total energy: -357.925265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.925265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.249911 (E_RNA) where: Base-Base interactions energy: -245.042 where: short stacking energy: -108.530 Base-Backbone interact. energy: 3.283 local terms energy: -116.490987 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -19.564 flat angles C4'-P-C4' energy: -23.685 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -27.720 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 920 Temperature: 1.150000 Total energy: -331.466597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.466597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.642739 (E_RNA) where: Base-Base interactions energy: -229.336 where: short stacking energy: -93.813 Base-Backbone interact. energy: -0.234 local terms energy: -102.073548 where: bonds (distance) C4'-P energy: -20.821 bonds (distance) P-C4' energy: -23.825 flat angles C4'-P-C4' energy: -23.989 flat angles P-C4'-P energy: -16.218 tors. eta vs tors. theta energy: -17.221 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 920 Temperature: 1.200000 Total energy: -319.940184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.940184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.728646 (E_RNA) where: Base-Base interactions energy: -226.387 where: short stacking energy: -104.790 Base-Backbone interact. energy: -0.593 local terms energy: -93.748553 where: bonds (distance) C4'-P energy: -15.335 bonds (distance) P-C4' energy: -21.726 flat angles C4'-P-C4' energy: -21.743 flat angles P-C4'-P energy: -11.949 tors. eta vs tors. theta energy: -22.995 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 920 Temperature: 1.250000 Total energy: -336.835777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.835777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.913986 (E_RNA) where: Base-Base interactions energy: -245.567 where: short stacking energy: -107.729 Base-Backbone interact. energy: -0.736 local terms energy: -90.611446 where: bonds (distance) C4'-P energy: -23.727 bonds (distance) P-C4' energy: -9.505 flat angles C4'-P-C4' energy: -19.366 flat angles P-C4'-P energy: -12.330 tors. eta vs tors. theta energy: -25.684 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 920 Temperature: 1.300000 Total energy: -280.701841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.701841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.677818 (E_RNA) where: Base-Base interactions energy: -199.484 where: short stacking energy: -78.768 Base-Backbone interact. energy: -0.287 local terms energy: -88.906832 where: bonds (distance) C4'-P energy: -20.667 bonds (distance) P-C4' energy: -18.336 flat angles C4'-P-C4' energy: -22.787 flat angles P-C4'-P energy: -9.781 tors. eta vs tors. theta energy: -17.337 Dist. restrs. and SS energy: 7.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 920 Temperature: 1.350000 Total energy: -304.025191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.025191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.148691 (E_RNA) where: Base-Base interactions energy: -217.265 where: short stacking energy: -72.759 Base-Backbone interact. energy: -0.540 local terms energy: -86.343504 where: bonds (distance) C4'-P energy: -15.481 bonds (distance) P-C4' energy: -23.012 flat angles C4'-P-C4' energy: -27.182 flat angles P-C4'-P energy: -10.349 tors. eta vs tors. theta energy: -10.320 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 921 Temperature: 0.900000 Total energy: -434.745788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.745788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.848511 (E_RNA) where: Base-Base interactions energy: -304.770 where: short stacking energy: -128.003 Base-Backbone interact. energy: -2.293 local terms energy: -127.785996 where: bonds (distance) C4'-P energy: -16.772 bonds (distance) P-C4' energy: -31.384 flat angles C4'-P-C4' energy: -29.327 flat angles P-C4'-P energy: -19.072 tors. eta vs tors. theta energy: -31.232 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 921 Temperature: 0.950000 Total energy: -402.812641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.812641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.956030 (E_RNA) where: Base-Base interactions energy: -281.140 where: short stacking energy: -107.171 Base-Backbone interact. energy: 1.580 local terms energy: -123.396137 where: bonds (distance) C4'-P energy: -30.189 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -27.941 flat angles P-C4'-P energy: -16.632 tors. eta vs tors. theta energy: -23.853 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 921 Temperature: 1.000000 Total energy: -375.227925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.227925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.501941 (E_RNA) where: Base-Base interactions energy: -246.982 where: short stacking energy: -111.472 Base-Backbone interact. energy: -0.911 local terms energy: -127.824537 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -30.238 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 921 Temperature: 1.050000 Total energy: -361.644569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.644569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.807992 (E_RNA) where: Base-Base interactions energy: -252.992 where: short stacking energy: -102.150 Base-Backbone interact. energy: 0.916 local terms energy: -109.731436 where: bonds (distance) C4'-P energy: -20.667 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -24.540 flat angles P-C4'-P energy: -17.032 tors. eta vs tors. theta energy: -23.658 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 921 Temperature: 1.100000 Total energy: -341.963684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.963684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.351440 (E_RNA) where: Base-Base interactions energy: -233.632 where: short stacking energy: -101.438 Base-Backbone interact. energy: -0.229 local terms energy: -108.490605 where: bonds (distance) C4'-P energy: -27.234 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -14.870 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -21.516 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 921 Temperature: 1.150000 Total energy: -314.755009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.755009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.895550 (E_RNA) where: Base-Base interactions energy: -218.783 where: short stacking energy: -87.991 Base-Backbone interact. energy: -0.409 local terms energy: -95.702608 where: bonds (distance) C4'-P energy: -17.346 bonds (distance) P-C4' energy: -21.698 flat angles C4'-P-C4' energy: -23.498 flat angles P-C4'-P energy: -14.703 tors. eta vs tors. theta energy: -18.457 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 921 Temperature: 1.200000 Total energy: -338.689617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.689617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.845711 (E_RNA) where: Base-Base interactions energy: -234.358 where: short stacking energy: -100.190 Base-Backbone interact. energy: -0.790 local terms energy: -103.697285 where: bonds (distance) C4'-P energy: -15.234 bonds (distance) P-C4' energy: -25.074 flat angles C4'-P-C4' energy: -24.876 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -19.410 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 921 Temperature: 1.250000 Total energy: -320.839701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.839701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.160797 (E_RNA) where: Base-Base interactions energy: -226.141 where: short stacking energy: -84.929 Base-Backbone interact. energy: -0.388 local terms energy: -94.631641 where: bonds (distance) C4'-P energy: -19.098 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -19.191 flat angles P-C4'-P energy: -15.771 tors. eta vs tors. theta energy: -15.840 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 921 Temperature: 1.300000 Total energy: -276.512688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.512688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.801628 (E_RNA) where: Base-Base interactions energy: -191.573 where: short stacking energy: -72.230 Base-Backbone interact. energy: -0.054 local terms energy: -93.174141 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -19.435 flat angles P-C4'-P energy: -10.003 tors. eta vs tors. theta energy: -16.042 Dist. restrs. and SS energy: 8.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 921 Temperature: 1.350000 Total energy: -323.821203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.821203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.124440 (E_RNA) where: Base-Base interactions energy: -230.351 where: short stacking energy: -90.387 Base-Backbone interact. energy: 0.173 local terms energy: -93.946522 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -15.764 flat angles C4'-P-C4' energy: -23.718 flat angles P-C4'-P energy: -12.198 tors. eta vs tors. theta energy: -24.278 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 922 Temperature: 0.900000 Total energy: -432.008253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.008253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.346542 (E_RNA) where: Base-Base interactions energy: -293.689 where: short stacking energy: -117.874 Base-Backbone interact. energy: -2.070 local terms energy: -136.587300 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -29.793 flat angles C4'-P-C4' energy: -28.722 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -30.570 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 922 Temperature: 0.950000 Total energy: -413.908928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.908928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.943741 (E_RNA) where: Base-Base interactions energy: -283.492 where: short stacking energy: -117.346 Base-Backbone interact. energy: -1.094 local terms energy: -129.357531 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -31.045 flat angles C4'-P-C4' energy: -26.144 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -27.010 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 922 Temperature: 1.000000 Total energy: -390.855636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.855636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.870092 (E_RNA) where: Base-Base interactions energy: -260.414 where: short stacking energy: -122.289 Base-Backbone interact. energy: -0.417 local terms energy: -130.039485 where: bonds (distance) C4'-P energy: -26.502 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -24.855 flat angles P-C4'-P energy: -16.079 tors. eta vs tors. theta energy: -34.078 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 922 Temperature: 1.050000 Total energy: -347.274592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.274592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.375277 (E_RNA) where: Base-Base interactions energy: -241.094 where: short stacking energy: -96.794 Base-Backbone interact. energy: 2.271 local terms energy: -108.551408 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -25.398 flat angles C4'-P-C4' energy: -23.269 flat angles P-C4'-P energy: -19.545 tors. eta vs tors. theta energy: -18.198 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 922 Temperature: 1.100000 Total energy: -345.945337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.945337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.044280 (E_RNA) where: Base-Base interactions energy: -233.949 where: short stacking energy: -97.244 Base-Backbone interact. energy: -0.387 local terms energy: -111.707829 where: bonds (distance) C4'-P energy: -22.109 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -24.797 flat angles P-C4'-P energy: -17.312 tors. eta vs tors. theta energy: -20.161 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 922 Temperature: 1.150000 Total energy: -344.579967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.579967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.766233 (E_RNA) where: Base-Base interactions energy: -238.226 where: short stacking energy: -98.509 Base-Backbone interact. energy: -0.645 local terms energy: -105.895380 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -18.367 flat angles C4'-P-C4' energy: -28.509 flat angles P-C4'-P energy: -13.664 tors. eta vs tors. theta energy: -21.530 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 922 Temperature: 1.200000 Total energy: -300.264872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.264872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.858165 (E_RNA) where: Base-Base interactions energy: -211.391 where: short stacking energy: -83.669 Base-Backbone interact. energy: -0.830 local terms energy: -88.637234 where: bonds (distance) C4'-P energy: -7.936 bonds (distance) P-C4' energy: -22.529 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -12.349 tors. eta vs tors. theta energy: -15.802 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 922 Temperature: 1.250000 Total energy: -301.121469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.121469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.169444 (E_RNA) where: Base-Base interactions energy: -218.692 where: short stacking energy: -84.004 Base-Backbone interact. energy: -0.840 local terms energy: -81.636854 where: bonds (distance) C4'-P energy: -17.468 bonds (distance) P-C4' energy: -14.416 flat angles C4'-P-C4' energy: -21.408 flat angles P-C4'-P energy: -11.693 tors. eta vs tors. theta energy: -16.652 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 922 Temperature: 1.300000 Total energy: -338.626200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.626200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.846042 (E_RNA) where: Base-Base interactions energy: -242.358 where: short stacking energy: -93.464 Base-Backbone interact. energy: -0.357 local terms energy: -96.131337 where: bonds (distance) C4'-P energy: -28.943 bonds (distance) P-C4' energy: -15.559 flat angles C4'-P-C4' energy: -18.956 flat angles P-C4'-P energy: -13.227 tors. eta vs tors. theta energy: -19.447 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 922 Temperature: 1.350000 Total energy: -276.317579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.317579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.480558 (E_RNA) where: Base-Base interactions energy: -200.801 where: short stacking energy: -73.423 Base-Backbone interact. energy: -0.076 local terms energy: -86.604094 where: bonds (distance) C4'-P energy: -21.977 bonds (distance) P-C4' energy: -18.801 flat angles C4'-P-C4' energy: -23.780 flat angles P-C4'-P energy: -10.912 tors. eta vs tors. theta energy: -11.134 Dist. restrs. and SS energy: 11.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 923 Temperature: 0.900000 Total energy: -410.535990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.535990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.221801 (E_RNA) where: Base-Base interactions energy: -290.015 where: short stacking energy: -122.424 Base-Backbone interact. energy: -2.003 local terms energy: -119.203211 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -24.690 flat angles C4'-P-C4' energy: -25.015 flat angles P-C4'-P energy: -14.155 tors. eta vs tors. theta energy: -29.878 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 923 Temperature: 0.950000 Total energy: -384.395011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.395011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.637262 (E_RNA) where: Base-Base interactions energy: -249.184 where: short stacking energy: -111.963 Base-Backbone interact. energy: -1.345 local terms energy: -134.107948 where: bonds (distance) C4'-P energy: -29.712 bonds (distance) P-C4' energy: -28.515 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -13.830 tors. eta vs tors. theta energy: -32.553 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 923 Temperature: 1.000000 Total energy: -421.942385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.942385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.106234 (E_RNA) where: Base-Base interactions energy: -277.620 where: short stacking energy: -122.579 Base-Backbone interact. energy: -2.694 local terms energy: -141.792170 where: bonds (distance) C4'-P energy: -27.810 bonds (distance) P-C4' energy: -32.309 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -17.221 tors. eta vs tors. theta energy: -34.697 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 923 Temperature: 1.050000 Total energy: -338.909765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.909765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.928205 (E_RNA) where: Base-Base interactions energy: -236.423 where: short stacking energy: -95.119 Base-Backbone interact. energy: -0.551 local terms energy: -101.954047 where: bonds (distance) C4'-P energy: -20.675 bonds (distance) P-C4' energy: -21.605 flat angles C4'-P-C4' energy: -24.489 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -17.087 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 923 Temperature: 1.100000 Total energy: -343.697219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.697219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.784360 (E_RNA) where: Base-Base interactions energy: -247.839 where: short stacking energy: -100.725 Base-Backbone interact. energy: 0.404 local terms energy: -96.349572 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -18.381 flat angles C4'-P-C4' energy: -26.535 flat angles P-C4'-P energy: -8.989 tors. eta vs tors. theta energy: -21.440 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 923 Temperature: 1.150000 Total energy: -322.518948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.518948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.672978 (E_RNA) where: Base-Base interactions energy: -221.441 where: short stacking energy: -73.771 Base-Backbone interact. energy: -0.212 local terms energy: -101.019978 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -22.089 flat angles C4'-P-C4' energy: -26.812 flat angles P-C4'-P energy: -13.914 tors. eta vs tors. theta energy: -16.612 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 923 Temperature: 1.200000 Total energy: -320.641069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.641069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.795894 (E_RNA) where: Base-Base interactions energy: -210.529 where: short stacking energy: -77.881 Base-Backbone interact. energy: -1.807 local terms energy: -108.459696 where: bonds (distance) C4'-P energy: -28.963 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -21.390 flat angles P-C4'-P energy: -15.257 tors. eta vs tors. theta energy: -20.103 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 923 Temperature: 1.250000 Total energy: -336.679052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.679052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.869009 (E_RNA) where: Base-Base interactions energy: -233.572 where: short stacking energy: -89.992 Base-Backbone interact. energy: -1.635 local terms energy: -101.662659 where: bonds (distance) C4'-P energy: -22.585 bonds (distance) P-C4' energy: -24.304 flat angles C4'-P-C4' energy: -21.057 flat angles P-C4'-P energy: -12.833 tors. eta vs tors. theta energy: -20.883 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 923 Temperature: 1.300000 Total energy: -335.537224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.537224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.703488 (E_RNA) where: Base-Base interactions energy: -223.366 where: short stacking energy: -89.210 Base-Backbone interact. energy: -1.098 local terms energy: -111.239301 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -24.832 flat angles C4'-P-C4' energy: -19.010 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -17.899 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 923 Temperature: 1.350000 Total energy: -291.298757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.298757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.322478 (E_RNA) where: Base-Base interactions energy: -211.201 where: short stacking energy: -77.732 Base-Backbone interact. energy: -0.426 local terms energy: -88.695290 where: bonds (distance) C4'-P energy: -19.437 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -21.183 flat angles P-C4'-P energy: -8.437 tors. eta vs tors. theta energy: -15.676 Dist. restrs. and SS energy: 9.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 924 Temperature: 0.900000 Total energy: -399.492410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.492410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.778780 (E_RNA) where: Base-Base interactions energy: -259.893 where: short stacking energy: -121.504 Base-Backbone interact. energy: -1.539 local terms energy: -138.347043 where: bonds (distance) C4'-P energy: -23.522 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -34.403 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 924 Temperature: 0.950000 Total energy: -401.828685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.828685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.942798 (E_RNA) where: Base-Base interactions energy: -284.963 where: short stacking energy: -122.251 Base-Backbone interact. energy: -0.952 local terms energy: -116.028008 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -25.729 flat angles P-C4'-P energy: -16.190 tors. eta vs tors. theta energy: -28.302 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 924 Temperature: 1.000000 Total energy: -400.279607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.279607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.906386 (E_RNA) where: Base-Base interactions energy: -273.181 where: short stacking energy: -115.295 Base-Backbone interact. energy: -1.926 local terms energy: -125.799562 where: bonds (distance) C4'-P energy: -17.942 bonds (distance) P-C4' energy: -26.953 flat angles C4'-P-C4' energy: -24.429 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -33.872 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 924 Temperature: 1.050000 Total energy: -337.802423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.802423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.880508 (E_RNA) where: Base-Base interactions energy: -225.675 where: short stacking energy: -90.188 Base-Backbone interact. energy: -0.349 local terms energy: -111.856254 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -19.896 flat angles P-C4'-P energy: -21.188 tors. eta vs tors. theta energy: -20.823 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 924 Temperature: 1.100000 Total energy: -328.410096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.410096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.653222 (E_RNA) where: Base-Base interactions energy: -218.547 where: short stacking energy: -85.216 Base-Backbone interact. energy: -0.744 local terms energy: -109.362406 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -26.595 flat angles P-C4'-P energy: -18.365 tors. eta vs tors. theta energy: -14.187 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 924 Temperature: 1.150000 Total energy: -349.849816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.849816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.887062 (E_RNA) where: Base-Base interactions energy: -244.274 where: short stacking energy: -99.223 Base-Backbone interact. energy: 0.273 local terms energy: -105.885748 where: bonds (distance) C4'-P energy: -19.430 bonds (distance) P-C4' energy: -22.185 flat angles C4'-P-C4' energy: -26.000 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: -18.171 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 924 Temperature: 1.200000 Total energy: -360.323370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.323370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.395048 (E_RNA) where: Base-Base interactions energy: -250.685 where: short stacking energy: -101.168 Base-Backbone interact. energy: -0.768 local terms energy: -108.941752 where: bonds (distance) C4'-P energy: -21.504 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -17.450 flat angles P-C4'-P energy: -17.978 tors. eta vs tors. theta energy: -25.157 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 924 Temperature: 1.250000 Total energy: -313.827171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.827171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.159507 (E_RNA) where: Base-Base interactions energy: -217.355 where: short stacking energy: -87.237 Base-Backbone interact. energy: -0.858 local terms energy: -95.946317 where: bonds (distance) C4'-P energy: -21.653 bonds (distance) P-C4' energy: -12.152 flat angles C4'-P-C4' energy: -22.655 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -20.491 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 924 Temperature: 1.300000 Total energy: -286.568589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.568589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.886177 (E_RNA) where: Base-Base interactions energy: -201.829 where: short stacking energy: -71.754 Base-Backbone interact. energy: -0.310 local terms energy: -91.747684 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -17.229 flat angles P-C4'-P energy: -12.509 tors. eta vs tors. theta energy: -15.880 Dist. restrs. and SS energy: 7.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 924 Temperature: 1.350000 Total energy: -313.621442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.621442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.663370 (E_RNA) where: Base-Base interactions energy: -214.214 where: short stacking energy: -80.879 Base-Backbone interact. energy: -0.739 local terms energy: -98.710850 where: bonds (distance) C4'-P energy: -19.471 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -25.614 flat angles P-C4'-P energy: -10.836 tors. eta vs tors. theta energy: -16.302 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 925 Temperature: 0.900000 Total energy: -405.054172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.054172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.241711 (E_RNA) where: Base-Base interactions energy: -264.495 where: short stacking energy: -110.549 Base-Backbone interact. energy: -0.509 local terms energy: -140.237261 where: bonds (distance) C4'-P energy: -28.749 bonds (distance) P-C4' energy: -30.288 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -31.838 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 925 Temperature: 0.950000 Total energy: -405.835698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.835698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.141714 (E_RNA) where: Base-Base interactions energy: -275.612 where: short stacking energy: -122.966 Base-Backbone interact. energy: -1.742 local terms energy: -128.788002 where: bonds (distance) C4'-P energy: -24.544 bonds (distance) P-C4' energy: -30.907 flat angles C4'-P-C4' energy: -24.648 flat angles P-C4'-P energy: -18.516 tors. eta vs tors. theta energy: -30.172 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 925 Temperature: 1.000000 Total energy: -377.361883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.361883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.881167 (E_RNA) where: Base-Base interactions energy: -257.472 where: short stacking energy: -106.034 Base-Backbone interact. energy: -0.496 local terms energy: -119.913628 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -24.847 flat angles C4'-P-C4' energy: -25.146 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -25.310 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 925 Temperature: 1.050000 Total energy: -343.674028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.674028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.858325 (E_RNA) where: Base-Base interactions energy: -236.414 where: short stacking energy: -85.690 Base-Backbone interact. energy: -1.730 local terms energy: -105.714251 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -25.745 flat angles P-C4'-P energy: -14.142 tors. eta vs tors. theta energy: -17.812 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 925 Temperature: 1.100000 Total energy: -369.684231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.684231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.712232 (E_RNA) where: Base-Base interactions energy: -250.494 where: short stacking energy: -109.509 Base-Backbone interact. energy: 0.906 local terms energy: -120.123891 where: bonds (distance) C4'-P energy: -20.084 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -25.936 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -24.369 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 925 Temperature: 1.150000 Total energy: -362.237564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.237564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.340720 (E_RNA) where: Base-Base interactions energy: -265.272 where: short stacking energy: -105.627 Base-Backbone interact. energy: -0.823 local terms energy: -96.245564 where: bonds (distance) C4'-P energy: -16.966 bonds (distance) P-C4' energy: -17.257 flat angles C4'-P-C4' energy: -19.272 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -24.121 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 925 Temperature: 1.200000 Total energy: -348.697487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.697487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.919766 (E_RNA) where: Base-Base interactions energy: -246.830 where: short stacking energy: -99.605 Base-Backbone interact. energy: -0.733 local terms energy: -101.357217 where: bonds (distance) C4'-P energy: -20.655 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -22.364 flat angles P-C4'-P energy: -15.831 tors. eta vs tors. theta energy: -22.621 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 925 Temperature: 1.250000 Total energy: -310.518720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.518720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.880747 (E_RNA) where: Base-Base interactions energy: -216.662 where: short stacking energy: -79.817 Base-Backbone interact. energy: 1.692 local terms energy: -95.910543 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -24.321 flat angles P-C4'-P energy: -14.929 tors. eta vs tors. theta energy: -9.412 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 925 Temperature: 1.300000 Total energy: -291.362625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.362625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.525705 (E_RNA) where: Base-Base interactions energy: -205.746 where: short stacking energy: -73.991 Base-Backbone interact. energy: -1.361 local terms energy: -94.418129 where: bonds (distance) C4'-P energy: -19.533 bonds (distance) P-C4' energy: -20.219 flat angles C4'-P-C4' energy: -24.220 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -11.217 Dist. restrs. and SS energy: 10.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 925 Temperature: 1.350000 Total energy: -331.071210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.071210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.498761 (E_RNA) where: Base-Base interactions energy: -230.215 where: short stacking energy: -97.092 Base-Backbone interact. energy: -0.773 local terms energy: -100.510258 where: bonds (distance) C4'-P energy: -14.997 bonds (distance) P-C4' energy: -21.821 flat angles C4'-P-C4' energy: -27.038 flat angles P-C4'-P energy: -9.111 tors. eta vs tors. theta energy: -27.543 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 926 Temperature: 0.900000 Total energy: -423.955560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.955560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.069095 (E_RNA) where: Base-Base interactions energy: -293.505 where: short stacking energy: -125.508 Base-Backbone interact. energy: -2.517 local terms energy: -128.047867 where: bonds (distance) C4'-P energy: -23.889 bonds (distance) P-C4' energy: -30.433 flat angles C4'-P-C4' energy: -26.208 flat angles P-C4'-P energy: -16.363 tors. eta vs tors. theta energy: -31.156 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 926 Temperature: 0.950000 Total energy: -396.077697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.077697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.114899 (E_RNA) where: Base-Base interactions energy: -273.963 where: short stacking energy: -123.955 Base-Backbone interact. energy: -0.883 local terms energy: -121.268388 where: bonds (distance) C4'-P energy: -26.899 bonds (distance) P-C4' energy: -18.221 flat angles C4'-P-C4' energy: -27.187 flat angles P-C4'-P energy: -15.029 tors. eta vs tors. theta energy: -33.933 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 926 Temperature: 1.000000 Total energy: -394.320895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.320895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.428686 (E_RNA) where: Base-Base interactions energy: -272.143 where: short stacking energy: -108.332 Base-Backbone interact. energy: -1.637 local terms energy: -120.649412 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -26.289 flat angles P-C4'-P energy: -13.194 tors. eta vs tors. theta energy: -27.069 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 926 Temperature: 1.050000 Total energy: -322.070475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.070475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.153833 (E_RNA) where: Base-Base interactions energy: -223.857 where: short stacking energy: -84.018 Base-Backbone interact. energy: -1.326 local terms energy: -97.276098 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -21.748 flat angles C4'-P-C4' energy: -21.198 flat angles P-C4'-P energy: -13.988 tors. eta vs tors. theta energy: -17.768 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 926 Temperature: 1.100000 Total energy: -369.384658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.384658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.398266 (E_RNA) where: Base-Base interactions energy: -253.645 where: short stacking energy: -104.327 Base-Backbone interact. energy: -1.686 local terms energy: -114.067760 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -26.813 flat angles P-C4'-P energy: -15.647 tors. eta vs tors. theta energy: -23.842 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 926 Temperature: 1.150000 Total energy: -355.503091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.503091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.536309 (E_RNA) where: Base-Base interactions energy: -245.715 where: short stacking energy: -107.013 Base-Backbone interact. energy: -0.595 local terms energy: -109.225980 where: bonds (distance) C4'-P energy: -27.264 bonds (distance) P-C4' energy: -20.976 flat angles C4'-P-C4' energy: -26.691 flat angles P-C4'-P energy: -11.848 tors. eta vs tors. theta energy: -22.447 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 926 Temperature: 1.200000 Total energy: -323.771346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.771346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.969580 (E_RNA) where: Base-Base interactions energy: -224.062 where: short stacking energy: -82.639 Base-Backbone interact. energy: -2.230 local terms energy: -97.677612 where: bonds (distance) C4'-P energy: -27.954 bonds (distance) P-C4' energy: -21.257 flat angles C4'-P-C4' energy: -20.375 flat angles P-C4'-P energy: -13.710 tors. eta vs tors. theta energy: -14.380 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 926 Temperature: 1.250000 Total energy: -336.870011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.870011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.918171 (E_RNA) where: Base-Base interactions energy: -224.556 where: short stacking energy: -93.200 Base-Backbone interact. energy: -0.468 local terms energy: -111.894090 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -20.940 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -21.590 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 926 Temperature: 1.300000 Total energy: -317.611142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.611142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.463431 (E_RNA) where: Base-Base interactions energy: -220.087 where: short stacking energy: -96.029 Base-Backbone interact. energy: -0.516 local terms energy: -97.860567 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -19.568 flat angles C4'-P-C4' energy: -18.799 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -18.821 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 926 Temperature: 1.350000 Total energy: -298.210534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.210534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.630697 (E_RNA) where: Base-Base interactions energy: -205.586 where: short stacking energy: -94.354 Base-Backbone interact. energy: 0.009 local terms energy: -98.052960 where: bonds (distance) C4'-P energy: -19.660 bonds (distance) P-C4' energy: -20.655 flat angles C4'-P-C4' energy: -21.905 flat angles P-C4'-P energy: -15.162 tors. eta vs tors. theta energy: -20.671 Dist. restrs. and SS energy: 5.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 927 Temperature: 0.900000 Total energy: -416.504136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.504136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.640332 (E_RNA) where: Base-Base interactions energy: -288.372 where: short stacking energy: -119.263 Base-Backbone interact. energy: -0.416 local terms energy: -127.852930 where: bonds (distance) C4'-P energy: -27.276 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -26.348 flat angles P-C4'-P energy: -15.394 tors. eta vs tors. theta energy: -31.294 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 927 Temperature: 0.950000 Total energy: -390.110646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.110646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.293193 (E_RNA) where: Base-Base interactions energy: -255.793 where: short stacking energy: -115.536 Base-Backbone interact. energy: -0.950 local terms energy: -133.549835 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -19.980 tors. eta vs tors. theta energy: -30.174 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 927 Temperature: 1.000000 Total energy: -382.678831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.678831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.707890 (E_RNA) where: Base-Base interactions energy: -269.587 where: short stacking energy: -104.767 Base-Backbone interact. energy: -1.362 local terms energy: -111.758312 where: bonds (distance) C4'-P energy: -22.307 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -11.315 tors. eta vs tors. theta energy: -20.807 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 927 Temperature: 1.050000 Total energy: -377.114952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.114952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.280667 (E_RNA) where: Base-Base interactions energy: -258.652 where: short stacking energy: -105.732 Base-Backbone interact. energy: -0.767 local terms energy: -117.861785 where: bonds (distance) C4'-P energy: -22.717 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -26.487 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -23.398 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 927 Temperature: 1.100000 Total energy: -314.401019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.401019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.721241 (E_RNA) where: Base-Base interactions energy: -207.449 where: short stacking energy: -82.139 Base-Backbone interact. energy: -0.474 local terms energy: -106.798682 where: bonds (distance) C4'-P energy: -23.248 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -27.464 flat angles P-C4'-P energy: -18.400 tors. eta vs tors. theta energy: -13.009 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 927 Temperature: 1.150000 Total energy: -341.330790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.330790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.429925 (E_RNA) where: Base-Base interactions energy: -235.378 where: short stacking energy: -107.469 Base-Backbone interact. energy: -0.705 local terms energy: -105.346242 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -22.003 flat angles C4'-P-C4' energy: -20.473 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -23.738 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 927 Temperature: 1.200000 Total energy: -313.782614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.782614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.901713 (E_RNA) where: Base-Base interactions energy: -210.745 where: short stacking energy: -78.127 Base-Backbone interact. energy: 0.270 local terms energy: -103.426845 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -25.292 flat angles C4'-P-C4' energy: -20.128 flat angles P-C4'-P energy: -15.529 tors. eta vs tors. theta energy: -19.034 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 927 Temperature: 1.250000 Total energy: -335.147553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.147553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.252855 (E_RNA) where: Base-Base interactions energy: -228.824 where: short stacking energy: -92.982 Base-Backbone interact. energy: 0.870 local terms energy: -107.299666 where: bonds (distance) C4'-P energy: -17.743 bonds (distance) P-C4' energy: -21.912 flat angles C4'-P-C4' energy: -25.141 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -20.648 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 927 Temperature: 1.300000 Total energy: -326.208181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.208181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.629008 (E_RNA) where: Base-Base interactions energy: -230.384 where: short stacking energy: -96.011 Base-Backbone interact. energy: -0.312 local terms energy: -95.932882 where: bonds (distance) C4'-P energy: -18.967 bonds (distance) P-C4' energy: -21.688 flat angles C4'-P-C4' energy: -21.662 flat angles P-C4'-P energy: -14.415 tors. eta vs tors. theta energy: -19.201 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 927 Temperature: 1.350000 Total energy: -282.943578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.943578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.966970 (E_RNA) where: Base-Base interactions energy: -203.303 where: short stacking energy: -94.640 Base-Backbone interact. energy: -0.323 local terms energy: -87.341494 where: bonds (distance) C4'-P energy: -17.182 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -12.352 flat angles P-C4'-P energy: -12.118 tors. eta vs tors. theta energy: -22.939 Dist. restrs. and SS energy: 8.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 928 Temperature: 0.900000 Total energy: -410.095079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.095079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.154035 (E_RNA) where: Base-Base interactions energy: -288.439 where: short stacking energy: -115.483 Base-Backbone interact. energy: -1.428 local terms energy: -120.287695 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -24.185 flat angles C4'-P-C4' energy: -23.077 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -25.470 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 928 Temperature: 0.950000 Total energy: -385.416999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.416999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.567030 (E_RNA) where: Base-Base interactions energy: -260.827 where: short stacking energy: -119.616 Base-Backbone interact. energy: -0.899 local terms energy: -124.100749 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -21.011 flat angles C4'-P-C4' energy: -27.472 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -32.784 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 928 Temperature: 1.000000 Total energy: -392.511675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.511675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.642420 (E_RNA) where: Base-Base interactions energy: -269.218 where: short stacking energy: -114.173 Base-Backbone interact. energy: 0.431 local terms energy: -123.855629 where: bonds (distance) C4'-P energy: -26.680 bonds (distance) P-C4' energy: -22.677 flat angles C4'-P-C4' energy: -27.035 flat angles P-C4'-P energy: -17.202 tors. eta vs tors. theta energy: -30.263 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 928 Temperature: 1.050000 Total energy: -382.996699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.996699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.071368 (E_RNA) where: Base-Base interactions energy: -275.795 where: short stacking energy: -111.972 Base-Backbone interact. energy: -0.557 local terms energy: -106.719015 where: bonds (distance) C4'-P energy: -23.831 bonds (distance) P-C4' energy: -23.488 flat angles C4'-P-C4' energy: -25.903 flat angles P-C4'-P energy: -13.086 tors. eta vs tors. theta energy: -20.411 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 928 Temperature: 1.100000 Total energy: -341.615212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.615212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.707411 (E_RNA) where: Base-Base interactions energy: -228.992 where: short stacking energy: -95.993 Base-Backbone interact. energy: -0.560 local terms energy: -112.155575 where: bonds (distance) C4'-P energy: -22.726 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -25.281 flat angles P-C4'-P energy: -15.109 tors. eta vs tors. theta energy: -22.744 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 928 Temperature: 1.150000 Total energy: -333.391796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.391796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.495419 (E_RNA) where: Base-Base interactions energy: -227.353 where: short stacking energy: -90.391 Base-Backbone interact. energy: -0.615 local terms energy: -105.527737 where: bonds (distance) C4'-P energy: -22.663 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -18.837 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: -19.983 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 928 Temperature: 1.200000 Total energy: -324.194300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.194300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.263071 (E_RNA) where: Base-Base interactions energy: -227.013 where: short stacking energy: -94.674 Base-Backbone interact. energy: -0.895 local terms energy: -96.355023 where: bonds (distance) C4'-P energy: -17.187 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -20.568 flat angles P-C4'-P energy: -15.480 tors. eta vs tors. theta energy: -15.906 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 928 Temperature: 1.250000 Total energy: -307.922080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.922080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.129772 (E_RNA) where: Base-Base interactions energy: -216.513 where: short stacking energy: -83.858 Base-Backbone interact. energy: -1.452 local terms energy: -90.165026 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -22.581 flat angles C4'-P-C4' energy: -19.948 flat angles P-C4'-P energy: -10.607 tors. eta vs tors. theta energy: -15.481 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 928 Temperature: 1.300000 Total energy: -290.551221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.551221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.513967 (E_RNA) where: Base-Base interactions energy: -195.702 where: short stacking energy: -74.791 Base-Backbone interact. energy: -0.304 local terms energy: -102.905477 where: bonds (distance) C4'-P energy: -22.307 bonds (distance) P-C4' energy: -23.841 flat angles C4'-P-C4' energy: -21.492 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -17.285 Dist. restrs. and SS energy: 7.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 928 Temperature: 1.350000 Total energy: -309.950828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.950828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.962814 (E_RNA) where: Base-Base interactions energy: -207.944 where: short stacking energy: -91.743 Base-Backbone interact. energy: -0.247 local terms energy: -102.771713 where: bonds (distance) C4'-P energy: -11.676 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -25.516 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -17.728 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 929 Temperature: 0.900000 Total energy: -408.468495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.468495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.564295 (E_RNA) where: Base-Base interactions energy: -284.885 where: short stacking energy: -109.482 Base-Backbone interact. energy: -2.301 local terms energy: -121.377779 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -31.017 flat angles C4'-P-C4' energy: -24.836 flat angles P-C4'-P energy: -15.363 tors. eta vs tors. theta energy: -24.320 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 929 Temperature: 0.950000 Total energy: -397.327095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.327095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.365687 (E_RNA) where: Base-Base interactions energy: -274.498 where: short stacking energy: -121.062 Base-Backbone interact. energy: 2.126 local terms energy: -124.993240 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -27.295 flat angles C4'-P-C4' energy: -25.576 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -30.032 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 929 Temperature: 1.000000 Total energy: -396.187160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.187160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.413200 (E_RNA) where: Base-Base interactions energy: -267.633 where: short stacking energy: -123.222 Base-Backbone interact. energy: 0.385 local terms energy: -129.165418 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -22.381 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -32.395 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 929 Temperature: 1.050000 Total energy: -366.999185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.999185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.172694 (E_RNA) where: Base-Base interactions energy: -260.259 where: short stacking energy: -94.610 Base-Backbone interact. energy: -3.401 local terms energy: -103.512395 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -21.286 flat angles C4'-P-C4' energy: -25.909 flat angles P-C4'-P energy: -16.456 tors. eta vs tors. theta energy: -19.357 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 929 Temperature: 1.100000 Total energy: -349.945373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.945373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.025709 (E_RNA) where: Base-Base interactions energy: -253.381 where: short stacking energy: -105.734 Base-Backbone interact. energy: -1.070 local terms energy: -96.299894 where: bonds (distance) C4'-P energy: -19.551 bonds (distance) P-C4' energy: -17.824 flat angles C4'-P-C4' energy: -19.056 flat angles P-C4'-P energy: -17.185 tors. eta vs tors. theta energy: -22.684 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.724 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 929 Temperature: 1.150000 Total energy: -334.742568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.742568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.367251 (E_RNA) where: Base-Base interactions energy: -220.700 where: short stacking energy: -94.905 Base-Backbone interact. energy: -0.632 local terms energy: -114.034397 where: bonds (distance) C4'-P energy: -23.011 bonds (distance) P-C4' energy: -23.435 flat angles C4'-P-C4' energy: -24.386 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -23.006 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 929 Temperature: 1.200000 Total energy: -315.870263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.870263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.121142 (E_RNA) where: Base-Base interactions energy: -217.164 where: short stacking energy: -85.933 Base-Backbone interact. energy: -0.388 local terms energy: -98.568606 where: bonds (distance) C4'-P energy: -20.806 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -18.502 flat angles P-C4'-P energy: -10.833 tors. eta vs tors. theta energy: -20.305 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 929 Temperature: 1.250000 Total energy: -299.936261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.936261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.309540 (E_RNA) where: Base-Base interactions energy: -210.488 where: short stacking energy: -86.654 Base-Backbone interact. energy: -0.544 local terms energy: -97.188321 where: bonds (distance) C4'-P energy: -20.887 bonds (distance) P-C4' energy: -28.826 flat angles C4'-P-C4' energy: -14.626 flat angles P-C4'-P energy: -17.063 tors. eta vs tors. theta energy: -15.786 Dist. restrs. and SS energy: 7.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.911 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 929 Temperature: 1.300000 Total energy: -292.296126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.296126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.039501 (E_RNA) where: Base-Base interactions energy: -198.431 where: short stacking energy: -82.782 Base-Backbone interact. energy: -1.872 local terms energy: -92.735758 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -21.203 flat angles P-C4'-P energy: -7.657 tors. eta vs tors. theta energy: -14.521 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 929 Temperature: 1.350000 Total energy: -295.226604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.226604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.485865 (E_RNA) where: Base-Base interactions energy: -207.167 where: short stacking energy: -81.472 Base-Backbone interact. energy: -0.484 local terms energy: -87.834902 where: bonds (distance) C4'-P energy: -18.438 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -18.394 flat angles P-C4'-P energy: -8.885 tors. eta vs tors. theta energy: -15.439 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 930 Temperature: 0.900000 Total energy: -408.618952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.618952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.789561 (E_RNA) where: Base-Base interactions energy: -285.726 where: short stacking energy: -116.901 Base-Backbone interact. energy: -2.245 local terms energy: -120.819171 where: bonds (distance) C4'-P energy: -29.399 bonds (distance) P-C4' energy: -27.337 flat angles C4'-P-C4' energy: -23.915 flat angles P-C4'-P energy: -14.471 tors. eta vs tors. theta energy: -25.697 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 930 Temperature: 0.950000 Total energy: -397.637799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.637799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.767414 (E_RNA) where: Base-Base interactions energy: -283.366 where: short stacking energy: -119.644 Base-Backbone interact. energy: -0.729 local terms energy: -113.672852 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -18.329 flat angles C4'-P-C4' energy: -23.714 flat angles P-C4'-P energy: -15.270 tors. eta vs tors. theta energy: -31.672 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 930 Temperature: 1.000000 Total energy: -377.942268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.942268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.086316 (E_RNA) where: Base-Base interactions energy: -258.536 where: short stacking energy: -96.452 Base-Backbone interact. energy: -0.614 local terms energy: -118.936623 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -23.826 flat angles P-C4'-P energy: -15.251 tors. eta vs tors. theta energy: -28.841 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 930 Temperature: 1.050000 Total energy: -373.140567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.140567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.343331 (E_RNA) where: Base-Base interactions energy: -248.302 where: short stacking energy: -111.909 Base-Backbone interact. energy: -0.675 local terms energy: -124.520319 where: bonds (distance) C4'-P energy: -24.622 bonds (distance) P-C4' energy: -19.434 flat angles C4'-P-C4' energy: -25.496 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -32.734 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 930 Temperature: 1.100000 Total energy: -355.724591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.724591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.847111 (E_RNA) where: Base-Base interactions energy: -245.280 where: short stacking energy: -104.182 Base-Backbone interact. energy: -0.740 local terms energy: -110.122379 where: bonds (distance) C4'-P energy: -21.123 bonds (distance) P-C4' energy: -22.138 flat angles C4'-P-C4' energy: -22.672 flat angles P-C4'-P energy: -17.409 tors. eta vs tors. theta energy: -26.780 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 930 Temperature: 1.150000 Total energy: -325.161273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.161273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.597251 (E_RNA) where: Base-Base interactions energy: -224.945 where: short stacking energy: -95.491 Base-Backbone interact. energy: 1.004 local terms energy: -101.655687 where: bonds (distance) C4'-P energy: -19.003 bonds (distance) P-C4' energy: -18.915 flat angles C4'-P-C4' energy: -24.515 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -18.246 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 930 Temperature: 1.200000 Total energy: -321.139796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.139796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.477131 (E_RNA) where: Base-Base interactions energy: -220.782 where: short stacking energy: -82.523 Base-Backbone interact. energy: -0.326 local terms energy: -100.368405 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -20.406 flat angles C4'-P-C4' energy: -21.324 flat angles P-C4'-P energy: -16.679 tors. eta vs tors. theta energy: -19.745 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 930 Temperature: 1.250000 Total energy: -275.541609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.541609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.550653 (E_RNA) where: Base-Base interactions energy: -202.000 where: short stacking energy: -78.670 Base-Backbone interact. energy: 0.250 local terms energy: -84.800512 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -25.184 flat angles C4'-P-C4' energy: -16.567 flat angles P-C4'-P energy: -12.433 tors. eta vs tors. theta energy: -7.267 Dist. restrs. and SS energy: 11.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 930 Temperature: 1.300000 Total energy: -305.694577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.694577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.060776 (E_RNA) where: Base-Base interactions energy: -200.542 where: short stacking energy: -83.056 Base-Backbone interact. energy: -0.239 local terms energy: -105.339254 where: bonds (distance) C4'-P energy: -14.925 bonds (distance) P-C4' energy: -29.408 flat angles C4'-P-C4' energy: -28.233 flat angles P-C4'-P energy: -8.573 tors. eta vs tors. theta energy: -24.200 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 930 Temperature: 1.350000 Total energy: -278.899584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.899584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.068263 (E_RNA) where: Base-Base interactions energy: -203.825 where: short stacking energy: -73.902 Base-Backbone interact. energy: -1.790 local terms energy: -73.453008 where: bonds (distance) C4'-P energy: -11.330 bonds (distance) P-C4' energy: -14.987 flat angles C4'-P-C4' energy: -27.473 flat angles P-C4'-P energy: -7.063 tors. eta vs tors. theta energy: -12.600 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 931 Temperature: 0.900000 Total energy: -413.517547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.517547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.556708 (E_RNA) where: Base-Base interactions energy: -298.406 where: short stacking energy: -125.424 Base-Backbone interact. energy: -1.982 local terms energy: -113.168305 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -19.147 flat angles P-C4'-P energy: -13.037 tors. eta vs tors. theta energy: -30.824 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 931 Temperature: 0.950000 Total energy: -403.801988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.801988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.815853 (E_RNA) where: Base-Base interactions energy: -269.651 where: short stacking energy: -113.133 Base-Backbone interact. energy: -0.542 local terms energy: -133.623112 where: bonds (distance) C4'-P energy: -30.211 bonds (distance) P-C4' energy: -28.217 flat angles C4'-P-C4' energy: -26.055 flat angles P-C4'-P energy: -17.456 tors. eta vs tors. theta energy: -31.685 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 931 Temperature: 1.000000 Total energy: -380.933398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.933398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.331933 (E_RNA) where: Base-Base interactions energy: -259.820 where: short stacking energy: -103.278 Base-Backbone interact. energy: -1.086 local terms energy: -120.426388 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -31.965 flat angles C4'-P-C4' energy: -24.487 flat angles P-C4'-P energy: -14.586 tors. eta vs tors. theta energy: -25.039 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 931 Temperature: 1.050000 Total energy: -378.772008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.772008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.780041 (E_RNA) where: Base-Base interactions energy: -259.469 where: short stacking energy: -110.524 Base-Backbone interact. energy: -0.473 local terms energy: -118.838189 where: bonds (distance) C4'-P energy: -19.135 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -25.444 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -29.543 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 931 Temperature: 1.100000 Total energy: -362.570982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.570982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.630628 (E_RNA) where: Base-Base interactions energy: -243.124 where: short stacking energy: -99.474 Base-Backbone interact. energy: -0.154 local terms energy: -119.352648 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -26.022 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: -23.752 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 931 Temperature: 1.150000 Total energy: -338.666868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.666868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.080349 (E_RNA) where: Base-Base interactions energy: -241.291 where: short stacking energy: -96.548 Base-Backbone interact. energy: -0.147 local terms energy: -97.765591 where: bonds (distance) C4'-P energy: -11.174 bonds (distance) P-C4' energy: -28.290 flat angles C4'-P-C4' energy: -22.844 flat angles P-C4'-P energy: -11.415 tors. eta vs tors. theta energy: -24.042 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 931 Temperature: 1.200000 Total energy: -326.811494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.811494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.846361 (E_RNA) where: Base-Base interactions energy: -222.905 where: short stacking energy: -82.724 Base-Backbone interact. energy: 1.206 local terms energy: -105.146674 where: bonds (distance) C4'-P energy: -26.456 bonds (distance) P-C4' energy: -20.670 flat angles C4'-P-C4' energy: -24.622 flat angles P-C4'-P energy: -15.716 tors. eta vs tors. theta energy: -17.684 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 931 Temperature: 1.250000 Total energy: -297.563979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.563979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.657686 (E_RNA) where: Base-Base interactions energy: -206.957 where: short stacking energy: -77.737 Base-Backbone interact. energy: -1.694 local terms energy: -89.006824 where: bonds (distance) C4'-P energy: -17.426 bonds (distance) P-C4' energy: -19.510 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -14.163 tors. eta vs tors. theta energy: -10.327 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 931 Temperature: 1.300000 Total energy: -284.290329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.290329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.426135 (E_RNA) where: Base-Base interactions energy: -191.796 where: short stacking energy: -73.075 Base-Backbone interact. energy: -0.337 local terms energy: -100.293015 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -23.453 flat angles C4'-P-C4' energy: -24.208 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -9.162 Dist. restrs. and SS energy: 8.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 931 Temperature: 1.350000 Total energy: -297.958507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.958507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.158980 (E_RNA) where: Base-Base interactions energy: -214.013 where: short stacking energy: -83.799 Base-Backbone interact. energy: -0.839 local terms energy: -83.307672 where: bonds (distance) C4'-P energy: -18.674 bonds (distance) P-C4' energy: -18.479 flat angles C4'-P-C4' energy: -20.925 flat angles P-C4'-P energy: -9.531 tors. eta vs tors. theta energy: -15.699 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 932 Temperature: 0.900000 Total energy: -422.494318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.494318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.553459 (E_RNA) where: Base-Base interactions energy: -292.094 where: short stacking energy: -126.123 Base-Backbone interact. energy: -1.500 local terms energy: -128.959216 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -29.363 flat angles C4'-P-C4' energy: -23.884 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -31.351 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 932 Temperature: 0.950000 Total energy: -382.226987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.226987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.280290 (E_RNA) where: Base-Base interactions energy: -261.989 where: short stacking energy: -107.665 Base-Backbone interact. energy: -1.840 local terms energy: -118.450469 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -23.849 flat angles C4'-P-C4' energy: -26.255 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: -28.243 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 932 Temperature: 1.000000 Total energy: -389.615563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.615563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.697172 (E_RNA) where: Base-Base interactions energy: -265.464 where: short stacking energy: -113.595 Base-Backbone interact. energy: -0.565 local terms energy: -124.359973 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -29.624 flat angles C4'-P-C4' energy: -25.439 flat angles P-C4'-P energy: -19.470 tors. eta vs tors. theta energy: -27.281 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.691 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 932 Temperature: 1.050000 Total energy: -397.283801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.283801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.340308 (E_RNA) where: Base-Base interactions energy: -279.121 where: short stacking energy: -115.420 Base-Backbone interact. energy: 0.861 local terms energy: -119.081227 where: bonds (distance) C4'-P energy: -23.210 bonds (distance) P-C4' energy: -21.111 flat angles C4'-P-C4' energy: -24.436 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -27.784 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 932 Temperature: 1.100000 Total energy: -354.576711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.576711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.681644 (E_RNA) where: Base-Base interactions energy: -236.734 where: short stacking energy: -100.905 Base-Backbone interact. energy: -0.673 local terms energy: -117.274702 where: bonds (distance) C4'-P energy: -20.311 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -25.888 flat angles P-C4'-P energy: -15.019 tors. eta vs tors. theta energy: -28.261 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 932 Temperature: 1.150000 Total energy: -347.879621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.879621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.922713 (E_RNA) where: Base-Base interactions energy: -235.118 where: short stacking energy: -99.579 Base-Backbone interact. energy: -0.138 local terms energy: -114.507245 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -21.498 flat angles C4'-P-C4' energy: -23.859 flat angles P-C4'-P energy: -16.246 tors. eta vs tors. theta energy: -25.750 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.840 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 932 Temperature: 1.200000 Total energy: -304.034146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.034146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.483232 (E_RNA) where: Base-Base interactions energy: -201.393 where: short stacking energy: -79.745 Base-Backbone interact. energy: 0.926 local terms energy: -104.016879 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -22.853 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -19.310 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 932 Temperature: 1.250000 Total energy: -325.471239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.471239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.914563 (E_RNA) where: Base-Base interactions energy: -226.625 where: short stacking energy: -93.890 Base-Backbone interact. energy: -0.636 local terms energy: -98.653909 where: bonds (distance) C4'-P energy: -18.660 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -22.919 flat angles P-C4'-P energy: -13.957 tors. eta vs tors. theta energy: -18.965 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 932 Temperature: 1.300000 Total energy: -334.303527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.303527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.339513 (E_RNA) where: Base-Base interactions energy: -231.212 where: short stacking energy: -89.954 Base-Backbone interact. energy: 1.705 local terms energy: -104.832402 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -20.164 flat angles C4'-P-C4' energy: -24.532 flat angles P-C4'-P energy: -15.182 tors. eta vs tors. theta energy: -18.897 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 932 Temperature: 1.350000 Total energy: -274.467613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.467613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.345107 (E_RNA) where: Base-Base interactions energy: -187.927 where: short stacking energy: -74.799 Base-Backbone interact. energy: -0.191 local terms energy: -91.227641 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -16.936 flat angles P-C4'-P energy: -13.784 tors. eta vs tors. theta energy: -12.307 Dist. restrs. and SS energy: 4.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 933 Temperature: 0.900000 Total energy: -422.855782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.855782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.966029 (E_RNA) where: Base-Base interactions energy: -293.128 where: short stacking energy: -118.503 Base-Backbone interact. energy: -2.765 local terms energy: -127.072591 where: bonds (distance) C4'-P energy: -29.287 bonds (distance) P-C4' energy: -30.174 flat angles C4'-P-C4' energy: -23.417 flat angles P-C4'-P energy: -15.562 tors. eta vs tors. theta energy: -28.632 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 933 Temperature: 0.950000 Total energy: -397.443210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.443210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.447374 (E_RNA) where: Base-Base interactions energy: -275.145 where: short stacking energy: -115.795 Base-Backbone interact. energy: -1.197 local terms energy: -121.105744 where: bonds (distance) C4'-P energy: -21.153 bonds (distance) P-C4' energy: -30.387 flat angles C4'-P-C4' energy: -23.537 flat angles P-C4'-P energy: -16.573 tors. eta vs tors. theta energy: -29.456 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 933 Temperature: 1.000000 Total energy: -391.391878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.391878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.541313 (E_RNA) where: Base-Base interactions energy: -260.752 where: short stacking energy: -115.494 Base-Backbone interact. energy: -0.607 local terms energy: -130.181486 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -29.292 flat angles P-C4'-P energy: -18.590 tors. eta vs tors. theta energy: -29.219 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 933 Temperature: 1.050000 Total energy: -379.271906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.271906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.342467 (E_RNA) where: Base-Base interactions energy: -267.337 where: short stacking energy: -105.711 Base-Backbone interact. energy: 0.000 local terms energy: -112.006222 where: bonds (distance) C4'-P energy: -23.040 bonds (distance) P-C4' energy: -21.049 flat angles C4'-P-C4' energy: -26.208 flat angles P-C4'-P energy: -14.099 tors. eta vs tors. theta energy: -27.609 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 933 Temperature: 1.100000 Total energy: -347.677008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.677008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.029452 (E_RNA) where: Base-Base interactions energy: -234.606 where: short stacking energy: -101.873 Base-Backbone interact. energy: -0.804 local terms energy: -112.619752 where: bonds (distance) C4'-P energy: -20.987 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -20.615 flat angles P-C4'-P energy: -18.068 tors. eta vs tors. theta energy: -24.489 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 933 Temperature: 1.150000 Total energy: -340.475494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.475494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.635740 (E_RNA) where: Base-Base interactions energy: -227.499 where: short stacking energy: -100.515 Base-Backbone interact. energy: 0.585 local terms energy: -113.721824 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -27.959 flat angles P-C4'-P energy: -11.055 tors. eta vs tors. theta energy: -26.119 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 933 Temperature: 1.200000 Total energy: -318.719091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.719091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.906851 (E_RNA) where: Base-Base interactions energy: -219.183 where: short stacking energy: -85.864 Base-Backbone interact. energy: -0.362 local terms energy: -99.362746 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -20.088 flat angles P-C4'-P energy: -14.421 tors. eta vs tors. theta energy: -16.165 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 933 Temperature: 1.250000 Total energy: -314.095140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.095140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.397757 (E_RNA) where: Base-Base interactions energy: -225.897 where: short stacking energy: -92.147 Base-Backbone interact. energy: -1.471 local terms energy: -87.029350 where: bonds (distance) C4'-P energy: -16.937 bonds (distance) P-C4' energy: -14.038 flat angles C4'-P-C4' energy: -22.817 flat angles P-C4'-P energy: -13.629 tors. eta vs tors. theta energy: -19.608 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 933 Temperature: 1.300000 Total energy: -319.244454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.244454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.878295 (E_RNA) where: Base-Base interactions energy: -219.545 where: short stacking energy: -79.717 Base-Backbone interact. energy: -0.970 local terms energy: -99.362761 where: bonds (distance) C4'-P energy: -21.414 bonds (distance) P-C4' energy: -21.879 flat angles C4'-P-C4' energy: -22.025 flat angles P-C4'-P energy: -16.354 tors. eta vs tors. theta energy: -17.691 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 933 Temperature: 1.350000 Total energy: -260.861027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.861027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.949398 (E_RNA) where: Base-Base interactions energy: -189.525 where: short stacking energy: -75.116 Base-Backbone interact. energy: 0.184 local terms energy: -78.607840 where: bonds (distance) C4'-P energy: -22.100 bonds (distance) P-C4' energy: -22.769 flat angles C4'-P-C4' energy: -17.548 flat angles P-C4'-P energy: -8.855 tors. eta vs tors. theta energy: -7.336 Dist. restrs. and SS energy: 7.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 934 Temperature: 0.900000 Total energy: -415.651687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.651687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.866431 (E_RNA) where: Base-Base interactions energy: -295.202 where: short stacking energy: -124.458 Base-Backbone interact. energy: -1.596 local terms energy: -119.068413 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -26.410 flat angles P-C4'-P energy: -15.348 tors. eta vs tors. theta energy: -29.214 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 934 Temperature: 0.950000 Total energy: -388.961897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.961897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.985788 (E_RNA) where: Base-Base interactions energy: -269.848 where: short stacking energy: -108.671 Base-Backbone interact. energy: -0.533 local terms energy: -118.604430 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -16.735 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -16.447 tors. eta vs tors. theta energy: -28.508 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 934 Temperature: 1.000000 Total energy: -385.295302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.295302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.328560 (E_RNA) where: Base-Base interactions energy: -268.088 where: short stacking energy: -116.926 Base-Backbone interact. energy: -0.431 local terms energy: -117.406778 where: bonds (distance) C4'-P energy: -22.577 bonds (distance) P-C4' energy: -25.304 flat angles C4'-P-C4' energy: -25.957 flat angles P-C4'-P energy: -12.340 tors. eta vs tors. theta energy: -31.228 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.597 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 934 Temperature: 1.050000 Total energy: -372.588898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.588898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.600101 (E_RNA) where: Base-Base interactions energy: -256.508 where: short stacking energy: -105.671 Base-Backbone interact. energy: 0.549 local terms energy: -116.641055 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -27.176 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -23.753 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 934 Temperature: 1.100000 Total energy: -326.379004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.379004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.678859 (E_RNA) where: Base-Base interactions energy: -217.592 where: short stacking energy: -95.984 Base-Backbone interact. energy: -0.897 local terms energy: -108.189571 where: bonds (distance) C4'-P energy: -20.986 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -24.869 flat angles P-C4'-P energy: -15.355 tors. eta vs tors. theta energy: -19.477 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 934 Temperature: 1.150000 Total energy: -346.489246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.489246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.942430 (E_RNA) where: Base-Base interactions energy: -240.107 where: short stacking energy: -102.218 Base-Backbone interact. energy: -1.414 local terms energy: -105.421139 where: bonds (distance) C4'-P energy: -19.394 bonds (distance) P-C4' energy: -25.034 flat angles C4'-P-C4' energy: -18.324 flat angles P-C4'-P energy: -17.253 tors. eta vs tors. theta energy: -25.416 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 934 Temperature: 1.200000 Total energy: -324.786615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.786615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.921284 (E_RNA) where: Base-Base interactions energy: -225.192 where: short stacking energy: -92.287 Base-Backbone interact. energy: 1.847 local terms energy: -101.575590 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -26.621 flat angles C4'-P-C4' energy: -19.125 flat angles P-C4'-P energy: -15.974 tors. eta vs tors. theta energy: -18.781 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 934 Temperature: 1.250000 Total energy: -316.023101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.023101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.829813 (E_RNA) where: Base-Base interactions energy: -225.294 where: short stacking energy: -97.901 Base-Backbone interact. energy: 0.005 local terms energy: -92.335175 where: bonds (distance) C4'-P energy: -17.649 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -25.648 flat angles P-C4'-P energy: -6.260 tors. eta vs tors. theta energy: -21.465 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.795 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 934 Temperature: 1.300000 Total energy: -285.047718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.047718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.051209 (E_RNA) where: Base-Base interactions energy: -197.705 where: short stacking energy: -83.296 Base-Backbone interact. energy: 1.386 local terms energy: -94.991950 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -19.212 flat angles C4'-P-C4' energy: -23.173 flat angles P-C4'-P energy: -14.723 tors. eta vs tors. theta energy: -16.932 Dist. restrs. and SS energy: 6.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 934 Temperature: 1.350000 Total energy: -308.195981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.195981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.351579 (E_RNA) where: Base-Base interactions energy: -209.094 where: short stacking energy: -76.108 Base-Backbone interact. energy: -0.010 local terms energy: -99.247402 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -14.090 flat angles P-C4'-P energy: -13.760 tors. eta vs tors. theta energy: -20.282 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 935 Temperature: 0.900000 Total energy: -421.244935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.244935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.393039 (E_RNA) where: Base-Base interactions energy: -294.357 where: short stacking energy: -126.337 Base-Backbone interact. energy: -2.776 local terms energy: -124.260302 where: bonds (distance) C4'-P energy: -23.938 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -14.503 tors. eta vs tors. theta energy: -29.919 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 935 Temperature: 0.950000 Total energy: -387.601418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.601418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.631162 (E_RNA) where: Base-Base interactions energy: -261.170 where: short stacking energy: -106.519 Base-Backbone interact. energy: -1.740 local terms energy: -124.720723 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -24.574 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -28.909 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 935 Temperature: 1.000000 Total energy: -402.417178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.417178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.453967 (E_RNA) where: Base-Base interactions energy: -281.459 where: short stacking energy: -134.474 Base-Backbone interact. energy: -0.744 local terms energy: -120.250992 where: bonds (distance) C4'-P energy: -18.747 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -22.486 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -33.585 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 935 Temperature: 1.050000 Total energy: -376.649749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.649749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.739717 (E_RNA) where: Base-Base interactions energy: -272.868 where: short stacking energy: -102.853 Base-Backbone interact. energy: 2.357 local terms energy: -106.228435 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -23.259 flat angles C4'-P-C4' energy: -24.951 flat angles P-C4'-P energy: -13.557 tors. eta vs tors. theta energy: -21.133 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 935 Temperature: 1.100000 Total energy: -327.068426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.068426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.253186 (E_RNA) where: Base-Base interactions energy: -223.704 where: short stacking energy: -85.829 Base-Backbone interact. energy: 5.031 local terms energy: -108.580175 where: bonds (distance) C4'-P energy: -20.233 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -25.477 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: -16.807 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 935 Temperature: 1.150000 Total energy: -350.071393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.071393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.667238 (E_RNA) where: Base-Base interactions energy: -247.272 where: short stacking energy: -100.587 Base-Backbone interact. energy: -1.094 local terms energy: -102.301355 where: bonds (distance) C4'-P energy: -24.857 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -20.343 flat angles P-C4'-P energy: -11.358 tors. eta vs tors. theta energy: -22.254 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 935 Temperature: 1.200000 Total energy: -322.380450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.380450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.463913 (E_RNA) where: Base-Base interactions energy: -231.143 where: short stacking energy: -92.267 Base-Backbone interact. energy: 4.153 local terms energy: -95.474482 where: bonds (distance) C4'-P energy: -14.103 bonds (distance) P-C4' energy: -22.498 flat angles C4'-P-C4' energy: -23.950 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -16.064 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 935 Temperature: 1.250000 Total energy: -312.460398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.460398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.783248 (E_RNA) where: Base-Base interactions energy: -209.113 where: short stacking energy: -85.933 Base-Backbone interact. energy: -0.885 local terms energy: -103.142520 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -24.709 flat angles P-C4'-P energy: -14.435 tors. eta vs tors. theta energy: -16.749 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 935 Temperature: 1.300000 Total energy: -274.634416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.634416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.319912 (E_RNA) where: Base-Base interactions energy: -193.675 where: short stacking energy: -82.364 Base-Backbone interact. energy: -0.516 local terms energy: -88.128831 where: bonds (distance) C4'-P energy: -13.070 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -19.560 flat angles P-C4'-P energy: -13.453 tors. eta vs tors. theta energy: -14.946 Dist. restrs. and SS energy: 7.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 935 Temperature: 1.350000 Total energy: -296.953515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.953515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.042978 (E_RNA) where: Base-Base interactions energy: -203.792 where: short stacking energy: -73.544 Base-Backbone interact. energy: -0.358 local terms energy: -92.893121 where: bonds (distance) C4'-P energy: -22.325 bonds (distance) P-C4' energy: -24.428 flat angles C4'-P-C4' energy: -20.598 flat angles P-C4'-P energy: -9.972 tors. eta vs tors. theta energy: -15.571 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 936 Temperature: 0.900000 Total energy: -418.884305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.884305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.172288 (E_RNA) where: Base-Base interactions energy: -300.707 where: short stacking energy: -127.886 Base-Backbone interact. energy: -3.013 local terms energy: -115.452322 where: bonds (distance) C4'-P energy: -20.557 bonds (distance) P-C4' energy: -25.985 flat angles C4'-P-C4' energy: -22.987 flat angles P-C4'-P energy: -16.212 tors. eta vs tors. theta energy: -29.712 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 936 Temperature: 0.950000 Total energy: -384.182881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.182881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.250642 (E_RNA) where: Base-Base interactions energy: -262.805 where: short stacking energy: -107.182 Base-Backbone interact. energy: -1.041 local terms energy: -120.404445 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -30.005 flat angles C4'-P-C4' energy: -26.504 flat angles P-C4'-P energy: -17.099 tors. eta vs tors. theta energy: -22.917 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 936 Temperature: 1.000000 Total energy: -389.559930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.559930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.731492 (E_RNA) where: Base-Base interactions energy: -268.318 where: short stacking energy: -109.889 Base-Backbone interact. energy: -1.589 local terms energy: -119.824575 where: bonds (distance) C4'-P energy: -26.079 bonds (distance) P-C4' energy: -25.475 flat angles C4'-P-C4' energy: -26.872 flat angles P-C4'-P energy: -15.055 tors. eta vs tors. theta energy: -26.344 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 936 Temperature: 1.050000 Total energy: -386.141526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.141526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.405430 (E_RNA) where: Base-Base interactions energy: -272.540 where: short stacking energy: -131.006 Base-Backbone interact. energy: -0.893 local terms energy: -113.179537 where: bonds (distance) C4'-P energy: -14.684 bonds (distance) P-C4' energy: -24.276 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -11.296 tors. eta vs tors. theta energy: -34.628 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 936 Temperature: 1.100000 Total energy: -356.915700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.915700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.246948 (E_RNA) where: Base-Base interactions energy: -241.529 where: short stacking energy: -98.649 Base-Backbone interact. energy: 0.285 local terms energy: -116.321050 where: bonds (distance) C4'-P energy: -22.329 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -13.697 tors. eta vs tors. theta energy: -21.093 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 936 Temperature: 1.150000 Total energy: -332.212252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.212252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.557225 (E_RNA) where: Base-Base interactions energy: -228.238 where: short stacking energy: -82.370 Base-Backbone interact. energy: -0.878 local terms energy: -103.441684 where: bonds (distance) C4'-P energy: -15.106 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -26.421 flat angles P-C4'-P energy: -16.714 tors. eta vs tors. theta energy: -17.604 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 936 Temperature: 1.200000 Total energy: -319.743091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.743091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.117528 (E_RNA) where: Base-Base interactions energy: -208.836 where: short stacking energy: -86.790 Base-Backbone interact. energy: -0.604 local terms energy: -111.035599 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -23.541 flat angles C4'-P-C4' energy: -24.820 flat angles P-C4'-P energy: -17.822 tors. eta vs tors. theta energy: -19.543 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 936 Temperature: 1.250000 Total energy: -319.089431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.089431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.605562 (E_RNA) where: Base-Base interactions energy: -211.552 where: short stacking energy: -85.397 Base-Backbone interact. energy: -1.631 local terms energy: -106.422736 where: bonds (distance) C4'-P energy: -20.771 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -26.569 flat angles P-C4'-P energy: -12.673 tors. eta vs tors. theta energy: -19.535 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 936 Temperature: 1.300000 Total energy: -312.800589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.800589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.911323 (E_RNA) where: Base-Base interactions energy: -202.909 where: short stacking energy: -78.309 Base-Backbone interact. energy: -0.590 local terms energy: -109.412551 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -24.918 flat angles P-C4'-P energy: -15.523 tors. eta vs tors. theta energy: -20.629 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 936 Temperature: 1.350000 Total energy: -271.251241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.251241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.070373 (E_RNA) where: Base-Base interactions energy: -195.458 where: short stacking energy: -70.696 Base-Backbone interact. energy: 0.211 local terms energy: -81.822901 where: bonds (distance) C4'-P energy: -18.490 bonds (distance) P-C4' energy: -18.539 flat angles C4'-P-C4' energy: -21.512 flat angles P-C4'-P energy: -12.569 tors. eta vs tors. theta energy: -10.713 Dist. restrs. and SS energy: 5.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 937 Temperature: 0.900000 Total energy: -407.158882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.158882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.628965 (E_RNA) where: Base-Base interactions energy: -290.195 where: short stacking energy: -128.042 Base-Backbone interact. energy: -1.658 local terms energy: -115.776061 where: bonds (distance) C4'-P energy: -21.682 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -25.591 flat angles P-C4'-P energy: -15.307 tors. eta vs tors. theta energy: -28.229 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 937 Temperature: 0.950000 Total energy: -392.896128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.896128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.193525 (E_RNA) where: Base-Base interactions energy: -279.284 where: short stacking energy: -105.904 Base-Backbone interact. energy: -0.692 local terms energy: -113.217189 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -22.868 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -25.191 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 937 Temperature: 1.000000 Total energy: -398.196126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.196126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.286032 (E_RNA) where: Base-Base interactions energy: -269.941 where: short stacking energy: -117.925 Base-Backbone interact. energy: -0.820 local terms energy: -127.524554 where: bonds (distance) C4'-P energy: -22.361 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -17.700 tors. eta vs tors. theta energy: -28.540 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 937 Temperature: 1.050000 Total energy: -368.453666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.453666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.919150 (E_RNA) where: Base-Base interactions energy: -246.564 where: short stacking energy: -110.877 Base-Backbone interact. energy: -1.287 local terms energy: -121.310924 where: bonds (distance) C4'-P energy: -28.893 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -26.327 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -22.357 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 937 Temperature: 1.100000 Total energy: -350.550249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.550249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.651334 (E_RNA) where: Base-Base interactions energy: -240.739 where: short stacking energy: -88.840 Base-Backbone interact. energy: -1.843 local terms energy: -108.616071 where: bonds (distance) C4'-P energy: -21.512 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -26.278 flat angles P-C4'-P energy: -12.687 tors. eta vs tors. theta energy: -22.541 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 937 Temperature: 1.150000 Total energy: -332.928234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.928234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.104753 (E_RNA) where: Base-Base interactions energy: -231.640 where: short stacking energy: -98.520 Base-Backbone interact. energy: -0.054 local terms energy: -102.672350 where: bonds (distance) C4'-P energy: -21.280 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -22.452 flat angles P-C4'-P energy: -11.207 tors. eta vs tors. theta energy: -21.501 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.262 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 937 Temperature: 1.200000 Total energy: -328.607776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.607776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.795643 (E_RNA) where: Base-Base interactions energy: -223.003 where: short stacking energy: -78.277 Base-Backbone interact. energy: -0.965 local terms energy: -104.827612 where: bonds (distance) C4'-P energy: -27.395 bonds (distance) P-C4' energy: -24.386 flat angles C4'-P-C4' energy: -20.870 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: -17.142 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 937 Temperature: 1.250000 Total energy: -306.426667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.426667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.654571 (E_RNA) where: Base-Base interactions energy: -207.916 where: short stacking energy: -77.963 Base-Backbone interact. energy: 1.174 local terms energy: -99.912855 where: bonds (distance) C4'-P energy: -20.622 bonds (distance) P-C4' energy: -23.975 flat angles C4'-P-C4' energy: -20.011 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -17.212 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 937 Temperature: 1.300000 Total energy: -298.879874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.879874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.259452 (E_RNA) where: Base-Base interactions energy: -202.535 where: short stacking energy: -80.204 Base-Backbone interact. energy: -0.320 local terms energy: -96.404910 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -17.279 flat angles C4'-P-C4' energy: -21.215 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -16.758 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 937 Temperature: 1.350000 Total energy: -275.979858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.979858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.205938 (E_RNA) where: Base-Base interactions energy: -194.322 where: short stacking energy: -83.905 Base-Backbone interact. energy: -0.664 local terms energy: -87.220289 where: bonds (distance) C4'-P energy: -20.834 bonds (distance) P-C4' energy: -24.487 flat angles C4'-P-C4' energy: -15.851 flat angles P-C4'-P energy: -8.049 tors. eta vs tors. theta energy: -17.999 Dist. restrs. and SS energy: 6.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 938 Temperature: 0.900000 Total energy: -419.135774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.135774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.220912 (E_RNA) where: Base-Base interactions energy: -284.678 where: short stacking energy: -116.640 Base-Backbone interact. energy: -1.232 local terms energy: -133.311101 where: bonds (distance) C4'-P energy: -25.777 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -27.094 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -29.053 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 938 Temperature: 0.950000 Total energy: -397.819447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.819447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.977089 (E_RNA) where: Base-Base interactions energy: -284.334 where: short stacking energy: -111.682 Base-Backbone interact. energy: -1.655 local terms energy: -111.987289 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -22.384 flat angles P-C4'-P energy: -15.633 tors. eta vs tors. theta energy: -27.895 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 938 Temperature: 1.000000 Total energy: -373.168562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.168562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.776213 (E_RNA) where: Base-Base interactions energy: -252.879 where: short stacking energy: -113.626 Base-Backbone interact. energy: -0.713 local terms energy: -121.058866 where: bonds (distance) C4'-P energy: -24.564 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: -22.308 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.875 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 938 Temperature: 1.050000 Total energy: -390.340982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.340982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.500255 (E_RNA) where: Base-Base interactions energy: -274.863 where: short stacking energy: -118.024 Base-Backbone interact. energy: 0.094 local terms energy: -115.731697 where: bonds (distance) C4'-P energy: -21.968 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -23.244 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -25.978 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 938 Temperature: 1.100000 Total energy: -337.321148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.321148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.580227 (E_RNA) where: Base-Base interactions energy: -233.212 where: short stacking energy: -99.720 Base-Backbone interact. energy: -0.249 local terms energy: -104.590817 where: bonds (distance) C4'-P energy: -18.332 bonds (distance) P-C4' energy: -31.552 flat angles C4'-P-C4' energy: -22.015 flat angles P-C4'-P energy: -11.886 tors. eta vs tors. theta energy: -20.805 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 938 Temperature: 1.150000 Total energy: -367.893428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.893428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.007463 (E_RNA) where: Base-Base interactions energy: -256.979 where: short stacking energy: -104.853 Base-Backbone interact. energy: 0.174 local terms energy: -111.203012 where: bonds (distance) C4'-P energy: -28.423 bonds (distance) P-C4' energy: -24.283 flat angles C4'-P-C4' energy: -25.094 flat angles P-C4'-P energy: -11.306 tors. eta vs tors. theta energy: -22.097 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 938 Temperature: 1.200000 Total energy: -307.252103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.252103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.334795 (E_RNA) where: Base-Base interactions energy: -205.159 where: short stacking energy: -76.832 Base-Backbone interact. energy: -1.075 local terms energy: -101.101062 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -21.613 flat angles P-C4'-P energy: -13.754 tors. eta vs tors. theta energy: -16.218 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 938 Temperature: 1.250000 Total energy: -317.282484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.282484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.779907 (E_RNA) where: Base-Base interactions energy: -215.376 where: short stacking energy: -88.626 Base-Backbone interact. energy: 0.971 local terms energy: -103.374832 where: bonds (distance) C4'-P energy: -20.781 bonds (distance) P-C4' energy: -22.376 flat angles C4'-P-C4' energy: -21.053 flat angles P-C4'-P energy: -17.400 tors. eta vs tors. theta energy: -21.764 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 938 Temperature: 1.300000 Total energy: -299.305972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.305972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.154406 (E_RNA) where: Base-Base interactions energy: -206.602 where: short stacking energy: -85.167 Base-Backbone interact. energy: -0.365 local terms energy: -93.187658 where: bonds (distance) C4'-P energy: -20.668 bonds (distance) P-C4' energy: -15.509 flat angles C4'-P-C4' energy: -24.465 flat angles P-C4'-P energy: -12.568 tors. eta vs tors. theta energy: -19.977 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 938 Temperature: 1.350000 Total energy: -258.026577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.026577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.566081 (E_RNA) where: Base-Base interactions energy: -182.078 where: short stacking energy: -66.350 Base-Backbone interact. energy: -0.872 local terms energy: -80.616035 where: bonds (distance) C4'-P energy: -27.877 bonds (distance) P-C4' energy: -11.249 flat angles C4'-P-C4' energy: -19.997 flat angles P-C4'-P energy: -9.118 tors. eta vs tors. theta energy: -12.375 Dist. restrs. and SS energy: 5.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 939 Temperature: 0.900000 Total energy: -427.870555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.870555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.883966 (E_RNA) where: Base-Base interactions energy: -298.873 where: short stacking energy: -128.603 Base-Backbone interact. energy: -2.273 local terms energy: -126.738453 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -26.643 flat angles C4'-P-C4' energy: -26.184 flat angles P-C4'-P energy: -16.813 tors. eta vs tors. theta energy: -33.471 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 939 Temperature: 0.950000 Total energy: -399.602717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.602717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.774366 (E_RNA) where: Base-Base interactions energy: -279.239 where: short stacking energy: -111.968 Base-Backbone interact. energy: 0.200 local terms energy: -120.734945 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -30.889 flat angles C4'-P-C4' energy: -25.873 flat angles P-C4'-P energy: -17.041 tors. eta vs tors. theta energy: -22.430 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 939 Temperature: 1.000000 Total energy: -364.175476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.175476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.426822 (E_RNA) where: Base-Base interactions energy: -253.552 where: short stacking energy: -116.605 Base-Backbone interact. energy: -0.525 local terms energy: -111.779616 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -24.283 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -22.064 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.430 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 939 Temperature: 1.050000 Total energy: -378.807698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.807698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.479408 (E_RNA) where: Base-Base interactions energy: -263.162 where: short stacking energy: -117.918 Base-Backbone interact. energy: -1.211 local terms energy: -115.107076 where: bonds (distance) C4'-P energy: -17.595 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -24.870 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -27.063 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 939 Temperature: 1.100000 Total energy: -346.940539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.940539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.028718 (E_RNA) where: Base-Base interactions energy: -239.032 where: short stacking energy: -105.087 Base-Backbone interact. energy: 1.583 local terms energy: -110.733054 where: bonds (distance) C4'-P energy: -14.688 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -16.187 tors. eta vs tors. theta energy: -24.942 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.153 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 939 Temperature: 1.150000 Total energy: -356.420830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.420830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.426925 (E_RNA) where: Base-Base interactions energy: -254.049 where: short stacking energy: -99.189 Base-Backbone interact. energy: -0.703 local terms energy: -101.674826 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -24.745 flat angles C4'-P-C4' energy: -23.172 flat angles P-C4'-P energy: -7.855 tors. eta vs tors. theta energy: -21.584 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 939 Temperature: 1.200000 Total energy: -313.790987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.790987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.790987 (E_RNA) where: Base-Base interactions energy: -227.099 where: short stacking energy: -91.935 Base-Backbone interact. energy: -0.521 local terms energy: -86.170801 where: bonds (distance) C4'-P energy: -11.981 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -19.618 flat angles P-C4'-P energy: -11.344 tors. eta vs tors. theta energy: -20.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 939 Temperature: 1.250000 Total energy: -323.948452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.948452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.350666 (E_RNA) where: Base-Base interactions energy: -227.735 where: short stacking energy: -96.469 Base-Backbone interact. energy: 0.954 local terms energy: -97.569503 where: bonds (distance) C4'-P energy: -18.526 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -20.964 flat angles P-C4'-P energy: -11.057 tors. eta vs tors. theta energy: -22.383 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 939 Temperature: 1.300000 Total energy: -297.946629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.946629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.094210 (E_RNA) where: Base-Base interactions energy: -217.781 where: short stacking energy: -82.923 Base-Backbone interact. energy: 2.150 local terms energy: -82.463048 where: bonds (distance) C4'-P energy: -21.603 bonds (distance) P-C4' energy: -17.709 flat angles C4'-P-C4' energy: -14.243 flat angles P-C4'-P energy: -12.917 tors. eta vs tors. theta energy: -15.991 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 939 Temperature: 1.350000 Total energy: -266.914057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.914057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.528029 (E_RNA) where: Base-Base interactions energy: -189.557 where: short stacking energy: -72.096 Base-Backbone interact. energy: 0.689 local terms energy: -83.659804 where: bonds (distance) C4'-P energy: -21.980 bonds (distance) P-C4' energy: -13.951 flat angles C4'-P-C4' energy: -18.839 flat angles P-C4'-P energy: -16.752 tors. eta vs tors. theta energy: -12.138 Dist. restrs. and SS energy: 5.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 940 Temperature: 0.900000 Total energy: -414.065504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.065504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.177283 (E_RNA) where: Base-Base interactions energy: -286.705 where: short stacking energy: -114.410 Base-Backbone interact. energy: 0.426 local terms energy: -127.898440 where: bonds (distance) C4'-P energy: -24.428 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -27.982 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -26.988 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 940 Temperature: 0.950000 Total energy: -420.368312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.368312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.453407 (E_RNA) where: Base-Base interactions energy: -294.029 where: short stacking energy: -123.051 Base-Backbone interact. energy: -1.720 local terms energy: -124.704339 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -28.490 flat angles C4'-P-C4' energy: -28.002 flat angles P-C4'-P energy: -15.794 tors. eta vs tors. theta energy: -28.762 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 940 Temperature: 1.000000 Total energy: -388.498061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.498061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.543957 (E_RNA) where: Base-Base interactions energy: -271.742 where: short stacking energy: -120.197 Base-Backbone interact. energy: -0.145 local terms energy: -116.656766 where: bonds (distance) C4'-P energy: -23.186 bonds (distance) P-C4' energy: -25.777 flat angles C4'-P-C4' energy: -22.500 flat angles P-C4'-P energy: -15.139 tors. eta vs tors. theta energy: -30.055 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 940 Temperature: 1.050000 Total energy: -374.610247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.610247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.819903 (E_RNA) where: Base-Base interactions energy: -259.757 where: short stacking energy: -124.351 Base-Backbone interact. energy: -1.241 local terms energy: -113.822453 where: bonds (distance) C4'-P energy: -21.070 bonds (distance) P-C4' energy: -13.597 flat angles C4'-P-C4' energy: -28.825 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -31.604 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 940 Temperature: 1.100000 Total energy: -349.426550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.426550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.541275 (E_RNA) where: Base-Base interactions energy: -227.439 where: short stacking energy: -93.527 Base-Backbone interact. energy: -0.666 local terms energy: -121.436022 where: bonds (distance) C4'-P energy: -25.073 bonds (distance) P-C4' energy: -27.200 flat angles C4'-P-C4' energy: -26.699 flat angles P-C4'-P energy: -16.666 tors. eta vs tors. theta energy: -25.797 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 940 Temperature: 1.150000 Total energy: -329.861775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.861775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.897652 (E_RNA) where: Base-Base interactions energy: -226.740 where: short stacking energy: -90.760 Base-Backbone interact. energy: -2.375 local terms energy: -100.782360 where: bonds (distance) C4'-P energy: -19.603 bonds (distance) P-C4' energy: -22.731 flat angles C4'-P-C4' energy: -27.664 flat angles P-C4'-P energy: -11.240 tors. eta vs tors. theta energy: -19.544 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 940 Temperature: 1.200000 Total energy: -327.800673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.800673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.867117 (E_RNA) where: Base-Base interactions energy: -218.217 where: short stacking energy: -87.438 Base-Backbone interact. energy: -0.287 local terms energy: -109.363651 where: bonds (distance) C4'-P energy: -26.741 bonds (distance) P-C4' energy: -22.710 flat angles C4'-P-C4' energy: -25.458 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -16.368 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 940 Temperature: 1.250000 Total energy: -295.254271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.254271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.720074 (E_RNA) where: Base-Base interactions energy: -205.560 where: short stacking energy: -75.397 Base-Backbone interact. energy: -0.795 local terms energy: -89.365279 where: bonds (distance) C4'-P energy: -20.113 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -24.936 flat angles P-C4'-P energy: -7.720 tors. eta vs tors. theta energy: -12.576 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 940 Temperature: 1.300000 Total energy: -305.336248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.336248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.239439 (E_RNA) where: Base-Base interactions energy: -198.963 where: short stacking energy: -80.632 Base-Backbone interact. energy: -2.466 local terms energy: -107.087486 where: bonds (distance) C4'-P energy: -29.072 bonds (distance) P-C4' energy: -26.805 flat angles C4'-P-C4' energy: -15.728 flat angles P-C4'-P energy: -15.807 tors. eta vs tors. theta energy: -19.675 Dist. restrs. and SS energy: 2.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 940 Temperature: 1.350000 Total energy: -258.877730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.877730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.146815 (E_RNA) where: Base-Base interactions energy: -174.964 where: short stacking energy: -71.543 Base-Backbone interact. energy: 1.147 local terms energy: -97.329992 where: bonds (distance) C4'-P energy: -18.468 bonds (distance) P-C4' energy: -22.751 flat angles C4'-P-C4' energy: -21.044 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -13.367 Dist. restrs. and SS energy: 12.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 941 Temperature: 0.900000 Total energy: -406.075401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.075401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.517633 (E_RNA) where: Base-Base interactions energy: -275.288 where: short stacking energy: -115.693 Base-Backbone interact. energy: -1.999 local terms energy: -129.230026 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -26.988 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 941 Temperature: 0.950000 Total energy: -418.004723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.004723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.208377 (E_RNA) where: Base-Base interactions energy: -285.167 where: short stacking energy: -117.945 Base-Backbone interact. energy: -1.605 local terms energy: -131.436447 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -30.182 flat angles C4'-P-C4' energy: -23.052 flat angles P-C4'-P energy: -15.664 tors. eta vs tors. theta energy: -34.009 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 941 Temperature: 1.000000 Total energy: -385.302161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.302161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.449806 (E_RNA) where: Base-Base interactions energy: -268.756 where: short stacking energy: -113.755 Base-Backbone interact. energy: 0.386 local terms energy: -117.079715 where: bonds (distance) C4'-P energy: -20.647 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -25.403 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -23.875 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 941 Temperature: 1.050000 Total energy: -372.049484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.049484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.276366 (E_RNA) where: Base-Base interactions energy: -247.916 where: short stacking energy: -101.326 Base-Backbone interact. energy: -0.489 local terms energy: -123.871818 where: bonds (distance) C4'-P energy: -26.800 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -21.240 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: -22.396 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 941 Temperature: 1.100000 Total energy: -358.277932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.277932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.328848 (E_RNA) where: Base-Base interactions energy: -236.205 where: short stacking energy: -98.747 Base-Backbone interact. energy: -1.388 local terms energy: -120.818796 where: bonds (distance) C4'-P energy: -23.405 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -27.418 flat angles P-C4'-P energy: -17.020 tors. eta vs tors. theta energy: -24.605 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 941 Temperature: 1.150000 Total energy: -330.707222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.707222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.727107 (E_RNA) where: Base-Base interactions energy: -230.013 where: short stacking energy: -85.050 Base-Backbone interact. energy: -0.519 local terms energy: -100.684008 where: bonds (distance) C4'-P energy: -16.373 bonds (distance) P-C4' energy: -21.308 flat angles C4'-P-C4' energy: -25.330 flat angles P-C4'-P energy: -14.944 tors. eta vs tors. theta energy: -22.728 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 941 Temperature: 1.200000 Total energy: -324.713361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.713361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.005601 (E_RNA) where: Base-Base interactions energy: -227.348 where: short stacking energy: -93.101 Base-Backbone interact. energy: -0.219 local terms energy: -97.439058 where: bonds (distance) C4'-P energy: -17.844 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -23.234 flat angles P-C4'-P energy: -14.375 tors. eta vs tors. theta energy: -16.039 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 941 Temperature: 1.250000 Total energy: -293.370324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.370324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.841291 (E_RNA) where: Base-Base interactions energy: -210.749 where: short stacking energy: -77.198 Base-Backbone interact. energy: 1.091 local terms energy: -85.182968 where: bonds (distance) C4'-P energy: -18.195 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -24.819 flat angles P-C4'-P energy: -5.030 tors. eta vs tors. theta energy: -12.187 Dist. restrs. and SS energy: 1.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 941 Temperature: 1.300000 Total energy: -295.046202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.046202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.328971 (E_RNA) where: Base-Base interactions energy: -198.939 where: short stacking energy: -77.592 Base-Backbone interact. energy: -0.905 local terms energy: -96.732264 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -21.959 flat angles C4'-P-C4' energy: -26.349 flat angles P-C4'-P energy: -15.440 tors. eta vs tors. theta energy: -9.771 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.247 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 941 Temperature: 1.350000 Total energy: -259.888116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.888116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.362755 (E_RNA) where: Base-Base interactions energy: -182.048 where: short stacking energy: -69.104 Base-Backbone interact. energy: -0.569 local terms energy: -84.745714 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -10.165 flat angles P-C4'-P energy: -14.988 tors. eta vs tors. theta energy: -11.401 Dist. restrs. and SS energy: 7.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 942 Temperature: 0.900000 Total energy: -428.455149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.455149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.510383 (E_RNA) where: Base-Base interactions energy: -296.737 where: short stacking energy: -133.128 Base-Backbone interact. energy: -0.244 local terms energy: -131.529329 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -28.551 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: -30.534 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 942 Temperature: 0.950000 Total energy: -398.996403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.996403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.145943 (E_RNA) where: Base-Base interactions energy: -279.921 where: short stacking energy: -120.084 Base-Backbone interact. energy: -0.335 local terms energy: -118.889890 where: bonds (distance) C4'-P energy: -21.475 bonds (distance) P-C4' energy: -26.938 flat angles C4'-P-C4' energy: -25.473 flat angles P-C4'-P energy: -17.717 tors. eta vs tors. theta energy: -27.288 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 942 Temperature: 1.000000 Total energy: -385.101318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.101318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.363169 (E_RNA) where: Base-Base interactions energy: -261.550 where: short stacking energy: -108.690 Base-Backbone interact. energy: -1.669 local terms energy: -122.144038 where: bonds (distance) C4'-P energy: -27.703 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -22.868 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -27.878 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 942 Temperature: 1.050000 Total energy: -372.974777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.974777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.093624 (E_RNA) where: Base-Base interactions energy: -251.379 where: short stacking energy: -105.535 Base-Backbone interact. energy: -1.318 local terms energy: -120.397022 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -22.128 flat angles C4'-P-C4' energy: -27.323 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -23.948 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 942 Temperature: 1.100000 Total energy: -336.758734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.758734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.209593 (E_RNA) where: Base-Base interactions energy: -238.689 where: short stacking energy: -99.231 Base-Backbone interact. energy: -1.039 local terms energy: -97.480891 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -18.604 flat angles P-C4'-P energy: -7.137 tors. eta vs tors. theta energy: -20.659 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 942 Temperature: 1.150000 Total energy: -327.039134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.039134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.211571 (E_RNA) where: Base-Base interactions energy: -223.081 where: short stacking energy: -89.005 Base-Backbone interact. energy: 1.379 local terms energy: -105.981724 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -18.338 flat angles C4'-P-C4' energy: -26.045 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -18.341 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 942 Temperature: 1.200000 Total energy: -327.974778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.974778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.075950 (E_RNA) where: Base-Base interactions energy: -219.197 where: short stacking energy: -87.754 Base-Backbone interact. energy: 2.454 local terms energy: -111.333312 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -25.153 flat angles C4'-P-C4' energy: -24.442 flat angles P-C4'-P energy: -14.364 tors. eta vs tors. theta energy: -23.663 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 942 Temperature: 1.250000 Total energy: -312.379155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.379155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.609773 (E_RNA) where: Base-Base interactions energy: -208.839 where: short stacking energy: -86.297 Base-Backbone interact. energy: -1.033 local terms energy: -102.738218 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -26.760 flat angles P-C4'-P energy: -17.674 tors. eta vs tors. theta energy: -11.917 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 942 Temperature: 1.300000 Total energy: -257.340794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.340794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.642800 (E_RNA) where: Base-Base interactions energy: -186.747 where: short stacking energy: -63.567 Base-Backbone interact. energy: -1.210 local terms energy: -76.685739 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -18.136 flat angles C4'-P-C4' energy: -12.103 flat angles P-C4'-P energy: -11.127 tors. eta vs tors. theta energy: -11.928 Dist. restrs. and SS energy: 7.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 942 Temperature: 1.350000 Total energy: -265.841489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.841489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.700791 (E_RNA) where: Base-Base interactions energy: -193.531 where: short stacking energy: -82.571 Base-Backbone interact. energy: -1.235 local terms energy: -71.935599 where: bonds (distance) C4'-P energy: -12.480 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -13.548 flat angles P-C4'-P energy: -16.573 tors. eta vs tors. theta energy: -14.200 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 943 Temperature: 0.900000 Total energy: -417.468131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.468131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.544501 (E_RNA) where: Base-Base interactions energy: -284.295 where: short stacking energy: -122.171 Base-Backbone interact. energy: -3.633 local terms energy: -129.616920 where: bonds (distance) C4'-P energy: -26.629 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -28.174 flat angles P-C4'-P energy: -16.870 tors. eta vs tors. theta energy: -28.731 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 943 Temperature: 0.950000 Total energy: -393.351947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.351947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.371726 (E_RNA) where: Base-Base interactions energy: -283.106 where: short stacking energy: -109.983 Base-Backbone interact. energy: 1.333 local terms energy: -111.598737 where: bonds (distance) C4'-P energy: -22.704 bonds (distance) P-C4' energy: -19.216 flat angles C4'-P-C4' energy: -22.723 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -27.134 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 943 Temperature: 1.000000 Total energy: -392.787538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.787538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.985450 (E_RNA) where: Base-Base interactions energy: -272.013 where: short stacking energy: -112.412 Base-Backbone interact. energy: -0.688 local terms energy: -120.285236 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -15.367 tors. eta vs tors. theta energy: -24.262 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 943 Temperature: 1.050000 Total energy: -362.985941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.985941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.175034 (E_RNA) where: Base-Base interactions energy: -246.312 where: short stacking energy: -101.122 Base-Backbone interact. energy: -0.162 local terms energy: -116.701746 where: bonds (distance) C4'-P energy: -21.513 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -25.518 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -21.942 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 943 Temperature: 1.100000 Total energy: -357.586800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.586800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.709357 (E_RNA) where: Base-Base interactions energy: -254.396 where: short stacking energy: -106.944 Base-Backbone interact. energy: -0.612 local terms energy: -102.994652 where: bonds (distance) C4'-P energy: -21.458 bonds (distance) P-C4' energy: -23.654 flat angles C4'-P-C4' energy: -23.023 flat angles P-C4'-P energy: -13.311 tors. eta vs tors. theta energy: -21.548 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 943 Temperature: 1.150000 Total energy: -338.123369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.123369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.418736 (E_RNA) where: Base-Base interactions energy: -225.652 where: short stacking energy: -90.750 Base-Backbone interact. energy: 0.099 local terms energy: -112.865982 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -20.153 flat angles C4'-P-C4' energy: -27.641 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -19.546 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 943 Temperature: 1.200000 Total energy: -333.074120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.074120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.220759 (E_RNA) where: Base-Base interactions energy: -234.285 where: short stacking energy: -98.467 Base-Backbone interact. energy: -0.678 local terms energy: -99.087807 where: bonds (distance) C4'-P energy: -23.682 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -21.407 flat angles P-C4'-P energy: -11.075 tors. eta vs tors. theta energy: -20.720 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.830 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 943 Temperature: 1.250000 Total energy: -300.874676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.874676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.246450 (E_RNA) where: Base-Base interactions energy: -203.519 where: short stacking energy: -79.408 Base-Backbone interact. energy: 1.202 local terms energy: -98.929504 where: bonds (distance) C4'-P energy: -19.769 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -23.094 flat angles P-C4'-P energy: -14.514 tors. eta vs tors. theta energy: -16.821 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 943 Temperature: 1.300000 Total energy: -262.985578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.985578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.616048 (E_RNA) where: Base-Base interactions energy: -190.523 where: short stacking energy: -67.233 Base-Backbone interact. energy: -0.488 local terms energy: -77.605313 where: bonds (distance) C4'-P energy: -20.478 bonds (distance) P-C4' energy: -22.739 flat angles C4'-P-C4' energy: -14.699 flat angles P-C4'-P energy: -7.416 tors. eta vs tors. theta energy: -12.273 Dist. restrs. and SS energy: 5.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 943 Temperature: 1.350000 Total energy: -292.532743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.532743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.024239 (E_RNA) where: Base-Base interactions energy: -214.409 where: short stacking energy: -77.806 Base-Backbone interact. energy: 1.267 local terms energy: -79.912441 where: bonds (distance) C4'-P energy: -19.472 bonds (distance) P-C4' energy: -19.790 flat angles C4'-P-C4' energy: -11.146 flat angles P-C4'-P energy: -13.019 tors. eta vs tors. theta energy: -16.486 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 944 Temperature: 0.900000 Total energy: -414.765751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.765751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.862378 (E_RNA) where: Base-Base interactions energy: -281.343 where: short stacking energy: -123.069 Base-Backbone interact. energy: -2.716 local terms energy: -130.803556 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -31.496 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -14.429 tors. eta vs tors. theta energy: -30.751 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 944 Temperature: 0.950000 Total energy: -376.971131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.971131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.133781 (E_RNA) where: Base-Base interactions energy: -263.653 where: short stacking energy: -103.428 Base-Backbone interact. energy: -0.935 local terms energy: -113.012282 where: bonds (distance) C4'-P energy: -20.251 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -23.083 flat angles P-C4'-P energy: -15.643 tors. eta vs tors. theta energy: -26.035 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 944 Temperature: 1.000000 Total energy: -384.964329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.964329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.059475 (E_RNA) where: Base-Base interactions energy: -275.841 where: short stacking energy: -110.520 Base-Backbone interact. energy: 3.525 local terms energy: -112.743754 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -24.108 flat angles P-C4'-P energy: -12.566 tors. eta vs tors. theta energy: -23.819 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 944 Temperature: 1.050000 Total energy: -367.080706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.080706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.101612 (E_RNA) where: Base-Base interactions energy: -253.460 where: short stacking energy: -104.146 Base-Backbone interact. energy: 0.203 local terms energy: -113.845306 where: bonds (distance) C4'-P energy: -18.316 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -10.970 tors. eta vs tors. theta energy: -26.963 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 944 Temperature: 1.100000 Total energy: -361.814369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.814369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.972556 (E_RNA) where: Base-Base interactions energy: -251.084 where: short stacking energy: -101.536 Base-Backbone interact. energy: -1.082 local terms energy: -110.287108 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -24.981 flat angles P-C4'-P energy: -14.588 tors. eta vs tors. theta energy: -23.209 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 944 Temperature: 1.150000 Total energy: -337.305151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.305151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.349716 (E_RNA) where: Base-Base interactions energy: -241.119 where: short stacking energy: -98.280 Base-Backbone interact. energy: 0.014 local terms energy: -96.244699 where: bonds (distance) C4'-P energy: -6.654 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -23.845 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -24.096 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 944 Temperature: 1.200000 Total energy: -327.847662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.847662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.161339 (E_RNA) where: Base-Base interactions energy: -224.945 where: short stacking energy: -94.087 Base-Backbone interact. energy: -0.280 local terms energy: -102.935730 where: bonds (distance) C4'-P energy: -19.546 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -12.979 tors. eta vs tors. theta energy: -15.793 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 944 Temperature: 1.250000 Total energy: -315.437722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.437722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.558448 (E_RNA) where: Base-Base interactions energy: -209.574 where: short stacking energy: -86.385 Base-Backbone interact. energy: -0.854 local terms energy: -105.131154 where: bonds (distance) C4'-P energy: -24.043 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -21.599 flat angles P-C4'-P energy: -13.905 tors. eta vs tors. theta energy: -18.788 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 944 Temperature: 1.300000 Total energy: -287.017438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.017438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.579849 (E_RNA) where: Base-Base interactions energy: -194.137 where: short stacking energy: -77.070 Base-Backbone interact. energy: 0.616 local terms energy: -94.058585 where: bonds (distance) C4'-P energy: -15.389 bonds (distance) P-C4' energy: -30.989 flat angles C4'-P-C4' energy: -20.474 flat angles P-C4'-P energy: -7.985 tors. eta vs tors. theta energy: -19.221 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 944 Temperature: 1.350000 Total energy: -260.756497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.756497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.419466 (E_RNA) where: Base-Base interactions energy: -186.955 where: short stacking energy: -72.098 Base-Backbone interact. energy: 0.974 local terms energy: -82.438092 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -12.115 flat angles P-C4'-P energy: -12.846 tors. eta vs tors. theta energy: -10.849 Dist. restrs. and SS energy: 7.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 945 Temperature: 0.900000 Total energy: -413.789384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.789384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.863726 (E_RNA) where: Base-Base interactions energy: -288.984 where: short stacking energy: -117.263 Base-Backbone interact. energy: -2.971 local terms energy: -121.908763 where: bonds (distance) C4'-P energy: -25.753 bonds (distance) P-C4' energy: -26.149 flat angles C4'-P-C4' energy: -25.151 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -25.120 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 945 Temperature: 0.950000 Total energy: -398.139119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.139119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.475343 (E_RNA) where: Base-Base interactions energy: -275.651 where: short stacking energy: -118.309 Base-Backbone interact. energy: -1.500 local terms energy: -121.325051 where: bonds (distance) C4'-P energy: -18.790 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -17.992 tors. eta vs tors. theta energy: -29.187 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 945 Temperature: 1.000000 Total energy: -378.098139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.098139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.248900 (E_RNA) where: Base-Base interactions energy: -260.556 where: short stacking energy: -108.563 Base-Backbone interact. energy: -1.259 local terms energy: -116.433367 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -21.338 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -25.376 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 945 Temperature: 1.050000 Total energy: -371.657933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.657933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.009941 (E_RNA) where: Base-Base interactions energy: -249.627 where: short stacking energy: -100.533 Base-Backbone interact. energy: -1.181 local terms energy: -121.201552 where: bonds (distance) C4'-P energy: -26.187 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -28.283 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -20.020 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 945 Temperature: 1.100000 Total energy: -370.469909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.469909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.481346 (E_RNA) where: Base-Base interactions energy: -255.240 where: short stacking energy: -106.050 Base-Backbone interact. energy: 0.704 local terms energy: -115.945493 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -31.272 flat angles C4'-P-C4' energy: -27.912 flat angles P-C4'-P energy: -13.558 tors. eta vs tors. theta energy: -18.124 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 945 Temperature: 1.150000 Total energy: -328.662452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.662452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.038227 (E_RNA) where: Base-Base interactions energy: -231.012 where: short stacking energy: -93.259 Base-Backbone interact. energy: -1.862 local terms energy: -96.164142 where: bonds (distance) C4'-P energy: -20.648 bonds (distance) P-C4' energy: -23.569 flat angles C4'-P-C4' energy: -20.584 flat angles P-C4'-P energy: -11.811 tors. eta vs tors. theta energy: -19.553 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 945 Temperature: 1.200000 Total energy: -348.063947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.063947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.197778 (E_RNA) where: Base-Base interactions energy: -232.410 where: short stacking energy: -100.784 Base-Backbone interact. energy: -0.329 local terms energy: -115.458286 where: bonds (distance) C4'-P energy: -24.912 bonds (distance) P-C4' energy: -22.892 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -14.595 tors. eta vs tors. theta energy: -22.708 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 945 Temperature: 1.250000 Total energy: -309.344350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.344350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.460529 (E_RNA) where: Base-Base interactions energy: -215.280 where: short stacking energy: -76.917 Base-Backbone interact. energy: -1.179 local terms energy: -93.001959 where: bonds (distance) C4'-P energy: -15.044 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -21.609 flat angles P-C4'-P energy: -15.897 tors. eta vs tors. theta energy: -13.106 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 945 Temperature: 1.300000 Total energy: -307.986924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.986924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.433989 (E_RNA) where: Base-Base interactions energy: -207.266 where: short stacking energy: -82.798 Base-Backbone interact. energy: -0.070 local terms energy: -101.098296 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -19.171 flat angles C4'-P-C4' energy: -24.424 flat angles P-C4'-P energy: -17.453 tors. eta vs tors. theta energy: -16.779 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 945 Temperature: 1.350000 Total energy: -272.247673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.247673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.010380 (E_RNA) where: Base-Base interactions energy: -193.112 where: short stacking energy: -76.441 Base-Backbone interact. energy: -0.601 local terms energy: -86.297692 where: bonds (distance) C4'-P energy: -18.254 bonds (distance) P-C4' energy: -18.019 flat angles C4'-P-C4' energy: -21.311 flat angles P-C4'-P energy: -14.904 tors. eta vs tors. theta energy: -13.811 Dist. restrs. and SS energy: 7.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 946 Temperature: 0.900000 Total energy: -408.646241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.646241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.953594 (E_RNA) where: Base-Base interactions energy: -284.142 where: short stacking energy: -123.681 Base-Backbone interact. energy: -2.044 local terms energy: -122.767088 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -28.697 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -15.800 tors. eta vs tors. theta energy: -28.696 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 946 Temperature: 0.950000 Total energy: -407.488767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.488767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.616465 (E_RNA) where: Base-Base interactions energy: -301.881 where: short stacking energy: -123.027 Base-Backbone interact. energy: -0.140 local terms energy: -105.595696 where: bonds (distance) C4'-P energy: -16.852 bonds (distance) P-C4' energy: -20.756 flat angles C4'-P-C4' energy: -27.094 flat angles P-C4'-P energy: -13.758 tors. eta vs tors. theta energy: -27.136 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 946 Temperature: 1.000000 Total energy: -375.564389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.564389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.921981 (E_RNA) where: Base-Base interactions energy: -258.637 where: short stacking energy: -105.425 Base-Backbone interact. energy: -1.192 local terms energy: -116.249549 where: bonds (distance) C4'-P energy: -19.674 bonds (distance) P-C4' energy: -26.754 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -20.513 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 946 Temperature: 1.050000 Total energy: -366.505515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.505515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.579493 (E_RNA) where: Base-Base interactions energy: -249.636 where: short stacking energy: -103.746 Base-Backbone interact. energy: -0.682 local terms energy: -117.226867 where: bonds (distance) C4'-P energy: -21.570 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -24.133 flat angles P-C4'-P energy: -17.904 tors. eta vs tors. theta energy: -28.990 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.965 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 946 Temperature: 1.100000 Total energy: -351.830000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.830000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.252047 (E_RNA) where: Base-Base interactions energy: -253.250 where: short stacking energy: -107.876 Base-Backbone interact. energy: -0.640 local terms energy: -98.361868 where: bonds (distance) C4'-P energy: -20.718 bonds (distance) P-C4' energy: -18.630 flat angles C4'-P-C4' energy: -18.327 flat angles P-C4'-P energy: -17.945 tors. eta vs tors. theta energy: -22.742 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 946 Temperature: 1.150000 Total energy: -335.289452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.289452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.656300 (E_RNA) where: Base-Base interactions energy: -223.816 where: short stacking energy: -86.709 Base-Backbone interact. energy: -0.464 local terms energy: -111.376217 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -23.897 flat angles C4'-P-C4' energy: -27.864 flat angles P-C4'-P energy: -17.997 tors. eta vs tors. theta energy: -15.283 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 946 Temperature: 1.200000 Total energy: -309.761434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.761434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.905735 (E_RNA) where: Base-Base interactions energy: -218.866 where: short stacking energy: -83.587 Base-Backbone interact. energy: -0.755 local terms energy: -90.660095 where: bonds (distance) C4'-P energy: -13.171 bonds (distance) P-C4' energy: -21.126 flat angles C4'-P-C4' energy: -26.941 flat angles P-C4'-P energy: -17.726 tors. eta vs tors. theta energy: -11.696 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 946 Temperature: 1.250000 Total energy: -318.539986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.539986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.659132 (E_RNA) where: Base-Base interactions energy: -217.441 where: short stacking energy: -88.258 Base-Backbone interact. energy: -0.201 local terms energy: -101.017483 where: bonds (distance) C4'-P energy: -19.891 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -21.574 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -13.232 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 946 Temperature: 1.300000 Total energy: -310.955868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.955868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.122043 (E_RNA) where: Base-Base interactions energy: -222.567 where: short stacking energy: -90.337 Base-Backbone interact. energy: -0.266 local terms energy: -88.288991 where: bonds (distance) C4'-P energy: -21.700 bonds (distance) P-C4' energy: -30.701 flat angles C4'-P-C4' energy: -10.995 flat angles P-C4'-P energy: -9.218 tors. eta vs tors. theta energy: -15.675 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 946 Temperature: 1.350000 Total energy: -268.298296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.298296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.427374 (E_RNA) where: Base-Base interactions energy: -188.737 where: short stacking energy: -75.417 Base-Backbone interact. energy: -0.070 local terms energy: -87.620450 where: bonds (distance) C4'-P energy: -17.877 bonds (distance) P-C4' energy: -15.724 flat angles C4'-P-C4' energy: -20.470 flat angles P-C4'-P energy: -14.625 tors. eta vs tors. theta energy: -18.925 Dist. restrs. and SS energy: 8.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 947 Temperature: 0.900000 Total energy: -400.732807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.732807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.825742 (E_RNA) where: Base-Base interactions energy: -272.674 where: short stacking energy: -108.325 Base-Backbone interact. energy: -1.499 local terms energy: -126.651859 where: bonds (distance) C4'-P energy: -24.233 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -28.320 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -23.617 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 947 Temperature: 0.950000 Total energy: -393.474870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.474870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.717594 (E_RNA) where: Base-Base interactions energy: -280.249 where: short stacking energy: -118.829 Base-Backbone interact. energy: 0.083 local terms energy: -113.551522 where: bonds (distance) C4'-P energy: -21.542 bonds (distance) P-C4' energy: -21.018 flat angles C4'-P-C4' energy: -28.659 flat angles P-C4'-P energy: -15.339 tors. eta vs tors. theta energy: -26.993 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 947 Temperature: 1.000000 Total energy: -405.947581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.947581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.136749 (E_RNA) where: Base-Base interactions energy: -282.107 where: short stacking energy: -113.441 Base-Backbone interact. energy: -1.627 local terms energy: -122.402812 where: bonds (distance) C4'-P energy: -25.334 bonds (distance) P-C4' energy: -30.756 flat angles C4'-P-C4' energy: -26.073 flat angles P-C4'-P energy: -16.205 tors. eta vs tors. theta energy: -24.035 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 947 Temperature: 1.050000 Total energy: -362.651546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.651546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.750480 (E_RNA) where: Base-Base interactions energy: -256.390 where: short stacking energy: -109.808 Base-Backbone interact. energy: -1.921 local terms energy: -104.439759 where: bonds (distance) C4'-P energy: -19.371 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -23.603 flat angles P-C4'-P energy: -16.786 tors. eta vs tors. theta energy: -17.839 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 947 Temperature: 1.100000 Total energy: -367.260092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.260092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.313946 (E_RNA) where: Base-Base interactions energy: -251.121 where: short stacking energy: -104.226 Base-Backbone interact. energy: -0.356 local terms energy: -115.837247 where: bonds (distance) C4'-P energy: -17.275 bonds (distance) P-C4' energy: -26.094 flat angles C4'-P-C4' energy: -24.286 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -28.050 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 947 Temperature: 1.150000 Total energy: -327.540775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.540775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.785121 (E_RNA) where: Base-Base interactions energy: -218.463 where: short stacking energy: -83.431 Base-Backbone interact. energy: -0.307 local terms energy: -111.399941 where: bonds (distance) C4'-P energy: -28.905 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -25.319 flat angles P-C4'-P energy: -13.617 tors. eta vs tors. theta energy: -17.989 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.386 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 947 Temperature: 1.200000 Total energy: -319.589306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.589306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.760039 (E_RNA) where: Base-Base interactions energy: -226.845 where: short stacking energy: -87.852 Base-Backbone interact. energy: -1.115 local terms energy: -91.800336 where: bonds (distance) C4'-P energy: -16.733 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -12.594 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -14.581 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 947 Temperature: 1.250000 Total energy: -307.508129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.508129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.801686 (E_RNA) where: Base-Base interactions energy: -226.099 where: short stacking energy: -90.599 Base-Backbone interact. energy: -0.071 local terms energy: -81.631113 where: bonds (distance) C4'-P energy: -17.699 bonds (distance) P-C4' energy: -17.684 flat angles C4'-P-C4' energy: -16.410 flat angles P-C4'-P energy: -13.106 tors. eta vs tors. theta energy: -16.733 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 947 Temperature: 1.300000 Total energy: -329.698101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.698101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.839055 (E_RNA) where: Base-Base interactions energy: -221.525 where: short stacking energy: -92.618 Base-Backbone interact. energy: 0.807 local terms energy: -109.121907 where: bonds (distance) C4'-P energy: -15.456 bonds (distance) P-C4' energy: -28.027 flat angles C4'-P-C4' energy: -23.569 flat angles P-C4'-P energy: -17.060 tors. eta vs tors. theta energy: -25.010 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 947 Temperature: 1.350000 Total energy: -275.099864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.099864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.859126 (E_RNA) where: Base-Base interactions energy: -186.703 where: short stacking energy: -69.519 Base-Backbone interact. energy: -0.519 local terms energy: -95.637160 where: bonds (distance) C4'-P energy: -22.884 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -20.786 flat angles P-C4'-P energy: -13.621 tors. eta vs tors. theta energy: -15.963 Dist. restrs. and SS energy: 7.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 948 Temperature: 0.900000 Total energy: -416.519856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.519856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.555992 (E_RNA) where: Base-Base interactions energy: -282.139 where: short stacking energy: -110.328 Base-Backbone interact. energy: -0.742 local terms energy: -133.675229 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -30.080 flat angles C4'-P-C4' energy: -27.008 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -27.956 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 948 Temperature: 0.950000 Total energy: -389.226725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.226725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.319374 (E_RNA) where: Base-Base interactions energy: -270.239 where: short stacking energy: -113.634 Base-Backbone interact. energy: -1.968 local terms energy: -117.112206 where: bonds (distance) C4'-P energy: -26.617 bonds (distance) P-C4' energy: -22.698 flat angles C4'-P-C4' energy: -24.018 flat angles P-C4'-P energy: -14.603 tors. eta vs tors. theta energy: -29.176 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 948 Temperature: 1.000000 Total energy: -398.887338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.887338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.981964 (E_RNA) where: Base-Base interactions energy: -279.057 where: short stacking energy: -105.927 Base-Backbone interact. energy: -2.248 local terms energy: -117.676877 where: bonds (distance) C4'-P energy: -27.032 bonds (distance) P-C4' energy: -24.322 flat angles C4'-P-C4' energy: -25.764 flat angles P-C4'-P energy: -16.908 tors. eta vs tors. theta energy: -23.652 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 948 Temperature: 1.050000 Total energy: -376.329109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.329109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.369353 (E_RNA) where: Base-Base interactions energy: -266.149 where: short stacking energy: -114.120 Base-Backbone interact. energy: 4.316 local terms energy: -114.536853 where: bonds (distance) C4'-P energy: -19.782 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -14.645 tors. eta vs tors. theta energy: -21.410 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 948 Temperature: 1.100000 Total energy: -350.131059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.131059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.168829 (E_RNA) where: Base-Base interactions energy: -248.027 where: short stacking energy: -103.268 Base-Backbone interact. energy: -1.026 local terms energy: -101.115650 where: bonds (distance) C4'-P energy: -18.717 bonds (distance) P-C4' energy: -21.802 flat angles C4'-P-C4' energy: -22.021 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: -23.541 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 948 Temperature: 1.150000 Total energy: -314.253087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.253087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.331342 (E_RNA) where: Base-Base interactions energy: -224.754 where: short stacking energy: -79.004 Base-Backbone interact. energy: -0.557 local terms energy: -89.020162 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -22.391 flat angles C4'-P-C4' energy: -25.871 flat angles P-C4'-P energy: -9.245 tors. eta vs tors. theta energy: -9.932 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 948 Temperature: 1.200000 Total energy: -319.094302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.094302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.455096 (E_RNA) where: Base-Base interactions energy: -232.155 where: short stacking energy: -91.184 Base-Backbone interact. energy: 1.468 local terms energy: -88.851825 where: bonds (distance) C4'-P energy: -20.884 bonds (distance) P-C4' energy: -19.452 flat angles C4'-P-C4' energy: -18.295 flat angles P-C4'-P energy: -15.032 tors. eta vs tors. theta energy: -15.189 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 948 Temperature: 1.250000 Total energy: -312.605911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.605911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.639295 (E_RNA) where: Base-Base interactions energy: -216.983 where: short stacking energy: -81.337 Base-Backbone interact. energy: 1.175 local terms energy: -96.831984 where: bonds (distance) C4'-P energy: -18.311 bonds (distance) P-C4' energy: -19.537 flat angles C4'-P-C4' energy: -24.204 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -15.200 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 948 Temperature: 1.300000 Total energy: -253.071680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.071680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.445470 (E_RNA) where: Base-Base interactions energy: -176.085 where: short stacking energy: -77.104 Base-Backbone interact. energy: -1.573 local terms energy: -85.787674 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -16.301 flat angles P-C4'-P energy: -13.582 tors. eta vs tors. theta energy: -8.231 Dist. restrs. and SS energy: 10.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 948 Temperature: 1.350000 Total energy: -324.075201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.075201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.657061 (E_RNA) where: Base-Base interactions energy: -220.400 where: short stacking energy: -96.609 Base-Backbone interact. energy: -0.669 local terms energy: -103.588843 where: bonds (distance) C4'-P energy: -24.332 bonds (distance) P-C4' energy: -15.447 flat angles C4'-P-C4' energy: -17.466 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -27.386 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 949 Temperature: 0.900000 Total energy: -394.513125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.513125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.625408 (E_RNA) where: Base-Base interactions energy: -277.775 where: short stacking energy: -103.496 Base-Backbone interact. energy: -2.823 local terms energy: -114.027841 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -19.914 flat angles C4'-P-C4' energy: -24.603 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -21.924 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 949 Temperature: 0.950000 Total energy: -380.853441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.853441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.921187 (E_RNA) where: Base-Base interactions energy: -266.750 where: short stacking energy: -105.193 Base-Backbone interact. energy: -2.264 local terms energy: -111.907182 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -19.483 flat angles P-C4'-P energy: -14.628 tors. eta vs tors. theta energy: -22.806 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 949 Temperature: 1.000000 Total energy: -386.417028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.417028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.692638 (E_RNA) where: Base-Base interactions energy: -264.133 where: short stacking energy: -116.004 Base-Backbone interact. energy: -1.667 local terms energy: -120.892854 where: bonds (distance) C4'-P energy: -19.461 bonds (distance) P-C4' energy: -21.707 flat angles C4'-P-C4' energy: -27.467 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -32.074 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 949 Temperature: 1.050000 Total energy: -362.834597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.834597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.116842 (E_RNA) where: Base-Base interactions energy: -246.315 where: short stacking energy: -92.178 Base-Backbone interact. energy: -0.647 local terms energy: -116.154188 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -23.110 flat angles P-C4'-P energy: -19.565 tors. eta vs tors. theta energy: -26.120 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 949 Temperature: 1.100000 Total energy: -342.204266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.204266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.279947 (E_RNA) where: Base-Base interactions energy: -244.744 where: short stacking energy: -97.379 Base-Backbone interact. energy: -0.424 local terms energy: -97.112114 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -17.116 flat angles P-C4'-P energy: -6.055 tors. eta vs tors. theta energy: -23.195 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 949 Temperature: 1.150000 Total energy: -324.905290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.905290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.961407 (E_RNA) where: Base-Base interactions energy: -215.907 where: short stacking energy: -85.751 Base-Backbone interact. energy: -2.271 local terms energy: -108.218664 where: bonds (distance) C4'-P energy: -25.202 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -20.547 flat angles P-C4'-P energy: -16.778 tors. eta vs tors. theta energy: -16.975 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.435 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 949 Temperature: 1.200000 Total energy: -320.315410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.315410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.632353 (E_RNA) where: Base-Base interactions energy: -219.385 where: short stacking energy: -84.680 Base-Backbone interact. energy: -0.587 local terms energy: -100.660129 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -19.917 flat angles P-C4'-P energy: -12.411 tors. eta vs tors. theta energy: -16.746 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 949 Temperature: 1.250000 Total energy: -256.569414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.569414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.712899 (E_RNA) where: Base-Base interactions energy: -180.509 where: short stacking energy: -65.554 Base-Backbone interact. energy: -1.469 local terms energy: -83.734078 where: bonds (distance) C4'-P energy: -25.894 bonds (distance) P-C4' energy: -19.363 flat angles C4'-P-C4' energy: -22.031 flat angles P-C4'-P energy: -11.386 tors. eta vs tors. theta energy: -5.059 Dist. restrs. and SS energy: 9.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 949 Temperature: 1.300000 Total energy: -292.465989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.465989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.829175 (E_RNA) where: Base-Base interactions energy: -195.965 where: short stacking energy: -67.459 Base-Backbone interact. energy: 1.520 local terms energy: -98.383635 where: bonds (distance) C4'-P energy: -23.186 bonds (distance) P-C4' energy: -20.543 flat angles C4'-P-C4' energy: -26.541 flat angles P-C4'-P energy: -14.237 tors. eta vs tors. theta energy: -13.877 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 949 Temperature: 1.350000 Total energy: -318.912793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.912793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.996967 (E_RNA) where: Base-Base interactions energy: -220.332 where: short stacking energy: -94.977 Base-Backbone interact. energy: -0.329 local terms energy: -98.336511 where: bonds (distance) C4'-P energy: -17.452 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -19.240 flat angles P-C4'-P energy: -12.941 tors. eta vs tors. theta energy: -27.204 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 950 Temperature: 0.900000 Total energy: -389.977363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.977363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.382793 (E_RNA) where: Base-Base interactions energy: -273.549 where: short stacking energy: -111.606 Base-Backbone interact. energy: -1.654 local terms energy: -115.180293 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -25.379 flat angles C4'-P-C4' energy: -20.402 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -26.007 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 950 Temperature: 0.950000 Total energy: -395.814611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.814611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.877658 (E_RNA) where: Base-Base interactions energy: -276.201 where: short stacking energy: -102.233 Base-Backbone interact. energy: -0.556 local terms energy: -119.121070 where: bonds (distance) C4'-P energy: -21.607 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -28.121 flat angles P-C4'-P energy: -18.318 tors. eta vs tors. theta energy: -25.627 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 950 Temperature: 1.000000 Total energy: -385.948512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.948512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.163851 (E_RNA) where: Base-Base interactions energy: -264.198 where: short stacking energy: -113.884 Base-Backbone interact. energy: -1.420 local terms energy: -120.545653 where: bonds (distance) C4'-P energy: -17.646 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -24.870 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -30.950 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 950 Temperature: 1.050000 Total energy: -371.345653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.345653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.411330 (E_RNA) where: Base-Base interactions energy: -246.907 where: short stacking energy: -106.929 Base-Backbone interact. energy: -0.622 local terms energy: -123.881679 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -26.373 flat angles P-C4'-P energy: -15.229 tors. eta vs tors. theta energy: -31.144 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 950 Temperature: 1.100000 Total energy: -351.387575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.387575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.501652 (E_RNA) where: Base-Base interactions energy: -234.879 where: short stacking energy: -92.548 Base-Backbone interact. energy: -1.575 local terms energy: -115.048147 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -25.390 flat angles P-C4'-P energy: -16.010 tors. eta vs tors. theta energy: -23.062 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 950 Temperature: 1.150000 Total energy: -324.770185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.770185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.848351 (E_RNA) where: Base-Base interactions energy: -221.331 where: short stacking energy: -88.985 Base-Backbone interact. energy: -1.366 local terms energy: -102.151595 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -26.147 flat angles C4'-P-C4' energy: -20.775 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -13.958 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 950 Temperature: 1.200000 Total energy: -328.546479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.546479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.665488 (E_RNA) where: Base-Base interactions energy: -230.160 where: short stacking energy: -85.395 Base-Backbone interact. energy: -1.064 local terms energy: -97.441344 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -20.754 flat angles C4'-P-C4' energy: -19.584 flat angles P-C4'-P energy: -14.297 tors. eta vs tors. theta energy: -20.835 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 950 Temperature: 1.250000 Total energy: -259.558444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.558444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.105569 (E_RNA) where: Base-Base interactions energy: -177.004 where: short stacking energy: -68.705 Base-Backbone interact. energy: 1.300 local terms energy: -90.401046 where: bonds (distance) C4'-P energy: -18.774 bonds (distance) P-C4' energy: -21.935 flat angles C4'-P-C4' energy: -18.553 flat angles P-C4'-P energy: -17.941 tors. eta vs tors. theta energy: -13.198 Dist. restrs. and SS energy: 6.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 950 Temperature: 1.300000 Total energy: -313.334960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.334960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.342137 (E_RNA) where: Base-Base interactions energy: -216.494 where: short stacking energy: -85.988 Base-Backbone interact. energy: -0.867 local terms energy: -95.981426 where: bonds (distance) C4'-P energy: -23.223 bonds (distance) P-C4' energy: -18.407 flat angles C4'-P-C4' energy: -23.617 flat angles P-C4'-P energy: -11.818 tors. eta vs tors. theta energy: -18.916 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 950 Temperature: 1.350000 Total energy: -281.392633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.392633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.620079 (E_RNA) where: Base-Base interactions energy: -203.925 where: short stacking energy: -76.397 Base-Backbone interact. energy: 0.328 local terms energy: -78.023671 where: bonds (distance) C4'-P energy: -16.216 bonds (distance) P-C4' energy: -17.287 flat angles C4'-P-C4' energy: -21.389 flat angles P-C4'-P energy: -14.240 tors. eta vs tors. theta energy: -8.892 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 951 Temperature: 0.900000 Total energy: -414.306570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.306570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.457231 (E_RNA) where: Base-Base interactions energy: -288.353 where: short stacking energy: -121.232 Base-Backbone interact. energy: -1.786 local terms energy: -124.319006 where: bonds (distance) C4'-P energy: -24.478 bonds (distance) P-C4' energy: -32.002 flat angles C4'-P-C4' energy: -23.866 flat angles P-C4'-P energy: -15.847 tors. eta vs tors. theta energy: -28.126 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 951 Temperature: 0.950000 Total energy: -407.281107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.281107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.378736 (E_RNA) where: Base-Base interactions energy: -280.349 where: short stacking energy: -126.354 Base-Backbone interact. energy: -0.585 local terms energy: -126.444148 where: bonds (distance) C4'-P energy: -23.396 bonds (distance) P-C4' energy: -22.929 flat angles C4'-P-C4' energy: -28.022 flat angles P-C4'-P energy: -18.137 tors. eta vs tors. theta energy: -33.959 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 951 Temperature: 1.000000 Total energy: -392.299697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.299697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.089003 (E_RNA) where: Base-Base interactions energy: -269.785 where: short stacking energy: -104.188 Base-Backbone interact. energy: -2.605 local terms energy: -120.699373 where: bonds (distance) C4'-P energy: -24.783 bonds (distance) P-C4' energy: -22.741 flat angles C4'-P-C4' energy: -27.306 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -25.413 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 951 Temperature: 1.050000 Total energy: -374.433498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.433498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.666310 (E_RNA) where: Base-Base interactions energy: -262.021 where: short stacking energy: -115.838 Base-Backbone interact. energy: -0.574 local terms energy: -112.070991 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -14.739 flat angles C4'-P-C4' energy: -24.952 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -29.977 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 951 Temperature: 1.100000 Total energy: -365.871242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.871242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.034367 (E_RNA) where: Base-Base interactions energy: -256.414 where: short stacking energy: -107.906 Base-Backbone interact. energy: -1.685 local terms energy: -107.935924 where: bonds (distance) C4'-P energy: -20.280 bonds (distance) P-C4' energy: -23.639 flat angles C4'-P-C4' energy: -23.181 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -22.353 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 951 Temperature: 1.150000 Total energy: -327.470602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.470602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.894770 (E_RNA) where: Base-Base interactions energy: -218.906 where: short stacking energy: -91.474 Base-Backbone interact. energy: 0.858 local terms energy: -109.847508 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -19.909 flat angles C4'-P-C4' energy: -25.025 flat angles P-C4'-P energy: -17.968 tors. eta vs tors. theta energy: -21.551 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 951 Temperature: 1.200000 Total energy: -322.838209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.838209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.872929 (E_RNA) where: Base-Base interactions energy: -230.582 where: short stacking energy: -89.364 Base-Backbone interact. energy: -1.345 local terms energy: -90.946476 where: bonds (distance) C4'-P energy: -19.074 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -22.094 flat angles P-C4'-P energy: -12.499 tors. eta vs tors. theta energy: -10.486 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 951 Temperature: 1.250000 Total energy: -317.611256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.611256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.129777 (E_RNA) where: Base-Base interactions energy: -216.128 where: short stacking energy: -89.968 Base-Backbone interact. energy: 0.131 local terms energy: -102.132487 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -15.626 flat angles C4'-P-C4' energy: -25.109 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -17.449 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 951 Temperature: 1.300000 Total energy: -255.604391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.604391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.046548 (E_RNA) where: Base-Base interactions energy: -182.331 where: short stacking energy: -64.495 Base-Backbone interact. energy: 0.547 local terms energy: -82.261949 where: bonds (distance) C4'-P energy: -19.117 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -22.862 flat angles P-C4'-P energy: -9.144 tors. eta vs tors. theta energy: -8.330 Dist. restrs. and SS energy: 8.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 951 Temperature: 1.350000 Total energy: -306.498509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.498509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.698544 (E_RNA) where: Base-Base interactions energy: -206.772 where: short stacking energy: -82.656 Base-Backbone interact. energy: 1.146 local terms energy: -101.072279 where: bonds (distance) C4'-P energy: -23.984 bonds (distance) P-C4' energy: -16.588 flat angles C4'-P-C4' energy: -21.812 flat angles P-C4'-P energy: -17.700 tors. eta vs tors. theta energy: -20.989 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 952 Temperature: 0.900000 Total energy: -413.359811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.359811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.496296 (E_RNA) where: Base-Base interactions energy: -274.781 where: short stacking energy: -126.741 Base-Backbone interact. energy: -1.104 local terms energy: -137.611519 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -26.596 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -17.947 tors. eta vs tors. theta energy: -36.066 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 952 Temperature: 0.950000 Total energy: -391.654710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.654710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.734384 (E_RNA) where: Base-Base interactions energy: -264.108 where: short stacking energy: -104.592 Base-Backbone interact. energy: -1.871 local terms energy: -125.754799 where: bonds (distance) C4'-P energy: -29.150 bonds (distance) P-C4' energy: -23.105 flat angles C4'-P-C4' energy: -27.299 flat angles P-C4'-P energy: -17.260 tors. eta vs tors. theta energy: -28.941 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 952 Temperature: 1.000000 Total energy: -387.695782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.695782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.820498 (E_RNA) where: Base-Base interactions energy: -276.177 where: short stacking energy: -106.736 Base-Backbone interact. energy: 0.004 local terms energy: -111.647194 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -24.217 flat angles P-C4'-P energy: -16.978 tors. eta vs tors. theta energy: -18.404 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 952 Temperature: 1.050000 Total energy: -366.659558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.659558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.826441 (E_RNA) where: Base-Base interactions energy: -245.728 where: short stacking energy: -102.928 Base-Backbone interact. energy: -0.491 local terms energy: -120.606894 where: bonds (distance) C4'-P energy: -26.857 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -22.364 flat angles P-C4'-P energy: -18.458 tors. eta vs tors. theta energy: -28.422 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 952 Temperature: 1.100000 Total energy: -345.386045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.386045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.422718 (E_RNA) where: Base-Base interactions energy: -240.072 where: short stacking energy: -99.387 Base-Backbone interact. energy: -0.913 local terms energy: -104.437674 where: bonds (distance) C4'-P energy: -19.389 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -20.686 flat angles P-C4'-P energy: -8.633 tors. eta vs tors. theta energy: -26.983 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 952 Temperature: 1.150000 Total energy: -354.932870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.932870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.979257 (E_RNA) where: Base-Base interactions energy: -246.678 where: short stacking energy: -95.272 Base-Backbone interact. energy: -1.633 local terms energy: -106.667963 where: bonds (distance) C4'-P energy: -19.254 bonds (distance) P-C4' energy: -29.468 flat angles C4'-P-C4' energy: -22.620 flat angles P-C4'-P energy: -17.033 tors. eta vs tors. theta energy: -18.293 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 952 Temperature: 1.200000 Total energy: -358.731655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.731655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.783879 (E_RNA) where: Base-Base interactions energy: -245.869 where: short stacking energy: -91.336 Base-Backbone interact. energy: -1.182 local terms energy: -111.732416 where: bonds (distance) C4'-P energy: -19.795 bonds (distance) P-C4' energy: -22.693 flat angles C4'-P-C4' energy: -28.180 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -22.750 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 952 Temperature: 1.250000 Total energy: -318.309239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.309239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.674143 (E_RNA) where: Base-Base interactions energy: -224.966 where: short stacking energy: -89.951 Base-Backbone interact. energy: 0.017 local terms energy: -94.188245 where: bonds (distance) C4'-P energy: -21.541 bonds (distance) P-C4' energy: -23.298 flat angles C4'-P-C4' energy: -23.546 flat angles P-C4'-P energy: -8.048 tors. eta vs tors. theta energy: -17.755 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 952 Temperature: 1.300000 Total energy: -302.484475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.484475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.697040 (E_RNA) where: Base-Base interactions energy: -214.627 where: short stacking energy: -79.505 Base-Backbone interact. energy: -1.182 local terms energy: -86.888026 where: bonds (distance) C4'-P energy: -14.099 bonds (distance) P-C4' energy: -17.497 flat angles C4'-P-C4' energy: -23.247 flat angles P-C4'-P energy: -12.027 tors. eta vs tors. theta energy: -20.018 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 952 Temperature: 1.350000 Total energy: -251.496774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.496774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.756480 (E_RNA) where: Base-Base interactions energy: -174.950 where: short stacking energy: -64.277 Base-Backbone interact. energy: 2.034 local terms energy: -84.840448 where: bonds (distance) C4'-P energy: -21.405 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -19.932 flat angles P-C4'-P energy: -10.466 tors. eta vs tors. theta energy: -9.133 Dist. restrs. and SS energy: 6.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 953 Temperature: 0.900000 Total energy: -410.975687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.975687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.095379 (E_RNA) where: Base-Base interactions energy: -278.715 where: short stacking energy: -127.083 Base-Backbone interact. energy: 0.105 local terms energy: -132.485121 where: bonds (distance) C4'-P energy: -25.035 bonds (distance) P-C4' energy: -28.468 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -16.781 tors. eta vs tors. theta energy: -33.163 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 953 Temperature: 0.950000 Total energy: -385.323171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.323171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.327110 (E_RNA) where: Base-Base interactions energy: -281.048 where: short stacking energy: -107.911 Base-Backbone interact. energy: -1.763 local terms energy: -102.516238 where: bonds (distance) C4'-P energy: -17.793 bonds (distance) P-C4' energy: -24.559 flat angles C4'-P-C4' energy: -24.570 flat angles P-C4'-P energy: -14.634 tors. eta vs tors. theta energy: -20.960 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 953 Temperature: 1.000000 Total energy: -388.278514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.278514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.620183 (E_RNA) where: Base-Base interactions energy: -270.158 where: short stacking energy: -105.527 Base-Backbone interact. energy: -3.041 local terms energy: -115.420977 where: bonds (distance) C4'-P energy: -25.926 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -25.406 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -20.064 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 953 Temperature: 1.050000 Total energy: -370.228913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.228913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.726149 (E_RNA) where: Base-Base interactions energy: -251.020 where: short stacking energy: -111.558 Base-Backbone interact. energy: 0.339 local terms energy: -120.045026 where: bonds (distance) C4'-P energy: -18.092 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -24.656 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -29.514 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 953 Temperature: 1.100000 Total energy: -330.117410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.117410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.295025 (E_RNA) where: Base-Base interactions energy: -231.800 where: short stacking energy: -94.417 Base-Backbone interact. energy: 0.561 local terms energy: -99.055870 where: bonds (distance) C4'-P energy: -20.486 bonds (distance) P-C4' energy: -21.167 flat angles C4'-P-C4' energy: -26.402 flat angles P-C4'-P energy: -8.277 tors. eta vs tors. theta energy: -22.725 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 953 Temperature: 1.150000 Total energy: -380.079331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.079331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.227631 (E_RNA) where: Base-Base interactions energy: -267.049 where: short stacking energy: -114.844 Base-Backbone interact. energy: -1.479 local terms energy: -111.700265 where: bonds (distance) C4'-P energy: -22.067 bonds (distance) P-C4' energy: -22.175 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -12.375 tors. eta vs tors. theta energy: -26.686 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 953 Temperature: 1.200000 Total energy: -344.341498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.341498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.478653 (E_RNA) where: Base-Base interactions energy: -236.178 where: short stacking energy: -89.951 Base-Backbone interact. energy: -0.875 local terms energy: -107.425751 where: bonds (distance) C4'-P energy: -16.037 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -22.647 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -22.695 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 953 Temperature: 1.250000 Total energy: -320.695208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.695208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.755033 (E_RNA) where: Base-Base interactions energy: -221.699 where: short stacking energy: -89.912 Base-Backbone interact. energy: -0.182 local terms energy: -98.873750 where: bonds (distance) C4'-P energy: -23.408 bonds (distance) P-C4' energy: -20.464 flat angles C4'-P-C4' energy: -19.461 flat angles P-C4'-P energy: -13.687 tors. eta vs tors. theta energy: -21.854 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 953 Temperature: 1.300000 Total energy: -286.345084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.345084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.307909 (E_RNA) where: Base-Base interactions energy: -202.205 where: short stacking energy: -88.698 Base-Backbone interact. energy: -0.629 local terms energy: -84.473141 where: bonds (distance) C4'-P energy: -21.761 bonds (distance) P-C4' energy: -16.585 flat angles C4'-P-C4' energy: -23.064 flat angles P-C4'-P energy: -12.901 tors. eta vs tors. theta energy: -10.162 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 953 Temperature: 1.350000 Total energy: -244.565231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.565231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.592220 (E_RNA) where: Base-Base interactions energy: -172.258 where: short stacking energy: -68.719 Base-Backbone interact. energy: -1.189 local terms energy: -79.144685 where: bonds (distance) C4'-P energy: -18.037 bonds (distance) P-C4' energy: -22.041 flat angles C4'-P-C4' energy: -26.082 flat angles P-C4'-P energy: -1.064 tors. eta vs tors. theta energy: -11.921 Dist. restrs. and SS energy: 8.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 954 Temperature: 0.900000 Total energy: -394.908436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.908436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.971226 (E_RNA) where: Base-Base interactions energy: -271.596 where: short stacking energy: -108.078 Base-Backbone interact. energy: -2.361 local terms energy: -121.014189 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -18.528 tors. eta vs tors. theta energy: -25.570 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 954 Temperature: 0.950000 Total energy: -391.275644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.275644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.376794 (E_RNA) where: Base-Base interactions energy: -260.317 where: short stacking energy: -108.348 Base-Backbone interact. energy: -0.704 local terms energy: -130.356034 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -30.597 flat angles C4'-P-C4' energy: -25.003 flat angles P-C4'-P energy: -14.615 tors. eta vs tors. theta energy: -32.879 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 954 Temperature: 1.000000 Total energy: -392.334880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.334880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.549899 (E_RNA) where: Base-Base interactions energy: -271.706 where: short stacking energy: -112.733 Base-Backbone interact. energy: -1.401 local terms energy: -119.442853 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -25.328 flat angles P-C4'-P energy: -17.816 tors. eta vs tors. theta energy: -26.354 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 954 Temperature: 1.050000 Total energy: -357.908253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.908253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.214131 (E_RNA) where: Base-Base interactions energy: -234.316 where: short stacking energy: -89.525 Base-Backbone interact. energy: -1.509 local terms energy: -122.388941 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -15.901 tors. eta vs tors. theta energy: -25.659 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 954 Temperature: 1.100000 Total energy: -383.607320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.607320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.626988 (E_RNA) where: Base-Base interactions energy: -262.273 where: short stacking energy: -109.700 Base-Backbone interact. energy: -1.573 local terms energy: -119.780520 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -26.759 flat angles P-C4'-P energy: -15.244 tors. eta vs tors. theta energy: -29.155 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 954 Temperature: 1.150000 Total energy: -337.979278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.979278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.074764 (E_RNA) where: Base-Base interactions energy: -241.737 where: short stacking energy: -94.475 Base-Backbone interact. energy: -0.871 local terms energy: -95.772529 where: bonds (distance) C4'-P energy: -16.237 bonds (distance) P-C4' energy: -23.083 flat angles C4'-P-C4' energy: -24.204 flat angles P-C4'-P energy: -11.010 tors. eta vs tors. theta energy: -21.238 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 954 Temperature: 1.200000 Total energy: -321.229103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.229103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.487245 (E_RNA) where: Base-Base interactions energy: -211.422 where: short stacking energy: -86.894 Base-Backbone interact. energy: -0.212 local terms energy: -110.464543 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -25.185 flat angles P-C4'-P energy: -12.887 tors. eta vs tors. theta energy: -23.672 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.611 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 954 Temperature: 1.250000 Total energy: -326.876387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.876387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.208823 (E_RNA) where: Base-Base interactions energy: -226.969 where: short stacking energy: -95.199 Base-Backbone interact. energy: 1.164 local terms energy: -101.403868 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -21.587 flat angles P-C4'-P energy: -10.510 tors. eta vs tors. theta energy: -21.388 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 954 Temperature: 1.300000 Total energy: -267.162454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.162454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.629481 (E_RNA) where: Base-Base interactions energy: -191.588 where: short stacking energy: -73.154 Base-Backbone interact. energy: -1.750 local terms energy: -81.291602 where: bonds (distance) C4'-P energy: -19.504 bonds (distance) P-C4' energy: -20.840 flat angles C4'-P-C4' energy: -21.395 flat angles P-C4'-P energy: -8.710 tors. eta vs tors. theta energy: -10.843 Dist. restrs. and SS energy: 7.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 954 Temperature: 1.350000 Total energy: -306.147011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.147011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.286940 (E_RNA) where: Base-Base interactions energy: -214.286 where: short stacking energy: -89.205 Base-Backbone interact. energy: -0.712 local terms energy: -91.288200 where: bonds (distance) C4'-P energy: -25.752 bonds (distance) P-C4' energy: -24.212 flat angles C4'-P-C4' energy: -14.353 flat angles P-C4'-P energy: -12.860 tors. eta vs tors. theta energy: -14.111 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 955 Temperature: 0.900000 Total energy: -407.611790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.611790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.818491 (E_RNA) where: Base-Base interactions energy: -289.312 where: short stacking energy: -116.335 Base-Backbone interact. energy: -0.941 local terms energy: -117.565342 where: bonds (distance) C4'-P energy: -17.897 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -28.098 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -27.733 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 955 Temperature: 0.950000 Total energy: -375.040812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.040812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.130726 (E_RNA) where: Base-Base interactions energy: -256.076 where: short stacking energy: -95.967 Base-Backbone interact. energy: -3.009 local terms energy: -116.045380 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -24.010 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -21.990 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 955 Temperature: 1.000000 Total energy: -374.797151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.797151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.164683 (E_RNA) where: Base-Base interactions energy: -248.980 where: short stacking energy: -103.278 Base-Backbone interact. energy: -0.559 local terms energy: -125.625935 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -29.149 flat angles P-C4'-P energy: -17.455 tors. eta vs tors. theta energy: -31.305 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 955 Temperature: 1.050000 Total energy: -361.014974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.014974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.121970 (E_RNA) where: Base-Base interactions energy: -254.373 where: short stacking energy: -107.827 Base-Backbone interact. energy: -0.461 local terms energy: -106.288031 where: bonds (distance) C4'-P energy: -17.501 bonds (distance) P-C4' energy: -18.139 flat angles C4'-P-C4' energy: -27.152 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -25.518 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 955 Temperature: 1.100000 Total energy: -367.413039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.413039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.775445 (E_RNA) where: Base-Base interactions energy: -251.842 where: short stacking energy: -112.114 Base-Backbone interact. energy: -2.553 local terms energy: -113.379639 where: bonds (distance) C4'-P energy: -25.810 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -25.500 flat angles P-C4'-P energy: -11.872 tors. eta vs tors. theta energy: -23.807 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 955 Temperature: 1.150000 Total energy: -339.978806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.978806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.251420 (E_RNA) where: Base-Base interactions energy: -232.462 where: short stacking energy: -102.353 Base-Backbone interact. energy: -0.634 local terms energy: -107.191649 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -21.730 flat angles C4'-P-C4' energy: -22.901 flat angles P-C4'-P energy: -13.810 tors. eta vs tors. theta energy: -22.620 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 955 Temperature: 1.200000 Total energy: -336.532589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.532589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.878103 (E_RNA) where: Base-Base interactions energy: -227.467 where: short stacking energy: -92.554 Base-Backbone interact. energy: 0.784 local terms energy: -111.064438 where: bonds (distance) C4'-P energy: -23.475 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -25.092 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -18.847 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.870 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 955 Temperature: 1.250000 Total energy: -314.395338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.395338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.582732 (E_RNA) where: Base-Base interactions energy: -222.637 where: short stacking energy: -92.516 Base-Backbone interact. energy: 0.848 local terms energy: -92.794513 where: bonds (distance) C4'-P energy: -13.882 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -25.015 flat angles P-C4'-P energy: -9.997 tors. eta vs tors. theta energy: -18.650 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 955 Temperature: 1.300000 Total energy: -270.111328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.111328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.168208 (E_RNA) where: Base-Base interactions energy: -199.800 where: short stacking energy: -82.216 Base-Backbone interact. energy: -1.877 local terms energy: -75.491695 where: bonds (distance) C4'-P energy: -14.368 bonds (distance) P-C4' energy: -15.274 flat angles C4'-P-C4' energy: -17.120 flat angles P-C4'-P energy: -15.384 tors. eta vs tors. theta energy: -13.345 Dist. restrs. and SS energy: 7.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 955 Temperature: 1.350000 Total energy: -307.387680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.387680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.475767 (E_RNA) where: Base-Base interactions energy: -219.624 where: short stacking energy: -87.847 Base-Backbone interact. energy: 0.548 local terms energy: -88.400128 where: bonds (distance) C4'-P energy: -17.747 bonds (distance) P-C4' energy: -14.892 flat angles C4'-P-C4' energy: -25.295 flat angles P-C4'-P energy: -12.479 tors. eta vs tors. theta energy: -17.986 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 956 Temperature: 0.900000 Total energy: -403.772202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.772202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.956509 (E_RNA) where: Base-Base interactions energy: -273.612 where: short stacking energy: -104.057 Base-Backbone interact. energy: -1.232 local terms energy: -129.112520 where: bonds (distance) C4'-P energy: -27.893 bonds (distance) P-C4' energy: -30.413 flat angles C4'-P-C4' energy: -26.087 flat angles P-C4'-P energy: -15.652 tors. eta vs tors. theta energy: -29.068 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 956 Temperature: 0.950000 Total energy: -396.039275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.039275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.060566 (E_RNA) where: Base-Base interactions energy: -278.364 where: short stacking energy: -108.381 Base-Backbone interact. energy: -1.594 local terms energy: -116.103065 where: bonds (distance) C4'-P energy: -21.811 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -25.912 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -22.445 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 956 Temperature: 1.000000 Total energy: -378.183113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.183113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.183113 (E_RNA) where: Base-Base interactions energy: -257.224 where: short stacking energy: -103.422 Base-Backbone interact. energy: -0.665 local terms energy: -120.294035 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -28.722 flat angles P-C4'-P energy: -13.232 tors. eta vs tors. theta energy: -28.253 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 956 Temperature: 1.050000 Total energy: -367.322223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.322223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.765263 (E_RNA) where: Base-Base interactions energy: -245.148 where: short stacking energy: -111.907 Base-Backbone interact. energy: -0.832 local terms energy: -121.784771 where: bonds (distance) C4'-P energy: -19.877 bonds (distance) P-C4' energy: -22.907 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: -30.659 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 956 Temperature: 1.100000 Total energy: -328.491400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.491400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.574379 (E_RNA) where: Base-Base interactions energy: -220.338 where: short stacking energy: -82.758 Base-Backbone interact. energy: 0.813 local terms energy: -110.027563 where: bonds (distance) C4'-P energy: -20.623 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -27.870 flat angles P-C4'-P energy: -13.997 tors. eta vs tors. theta energy: -22.143 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.978 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 956 Temperature: 1.150000 Total energy: -368.167348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.167348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.197046 (E_RNA) where: Base-Base interactions energy: -252.930 where: short stacking energy: -102.649 Base-Backbone interact. energy: 0.834 local terms energy: -116.100144 where: bonds (distance) C4'-P energy: -22.502 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -25.962 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -24.967 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 956 Temperature: 1.200000 Total energy: -336.300712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.300712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.445914 (E_RNA) where: Base-Base interactions energy: -230.757 where: short stacking energy: -99.053 Base-Backbone interact. energy: -0.384 local terms energy: -105.305344 where: bonds (distance) C4'-P energy: -20.365 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -20.661 flat angles P-C4'-P energy: -18.649 tors. eta vs tors. theta energy: -18.952 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 956 Temperature: 1.250000 Total energy: -332.739961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.739961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.864579 (E_RNA) where: Base-Base interactions energy: -223.678 where: short stacking energy: -92.768 Base-Backbone interact. energy: 0.065 local terms energy: -109.251108 where: bonds (distance) C4'-P energy: -27.475 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -20.292 flat angles P-C4'-P energy: -13.811 tors. eta vs tors. theta energy: -20.510 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 956 Temperature: 1.300000 Total energy: -289.423686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.423686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.640452 (E_RNA) where: Base-Base interactions energy: -201.731 where: short stacking energy: -73.857 Base-Backbone interact. energy: -0.067 local terms energy: -87.842970 where: bonds (distance) C4'-P energy: -18.899 bonds (distance) P-C4' energy: -23.037 flat angles C4'-P-C4' energy: -20.483 flat angles P-C4'-P energy: -14.724 tors. eta vs tors. theta energy: -10.700 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 956 Temperature: 1.350000 Total energy: -261.808367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.808367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.742410 (E_RNA) where: Base-Base interactions energy: -171.235 where: short stacking energy: -71.889 Base-Backbone interact. energy: -0.695 local terms energy: -96.812044 where: bonds (distance) C4'-P energy: -17.799 bonds (distance) P-C4' energy: -22.126 flat angles C4'-P-C4' energy: -26.633 flat angles P-C4'-P energy: -19.474 tors. eta vs tors. theta energy: -10.781 Dist. restrs. and SS energy: 6.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 957 Temperature: 0.900000 Total energy: -398.209789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.209789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.376642 (E_RNA) where: Base-Base interactions energy: -272.569 where: short stacking energy: -99.876 Base-Backbone interact. energy: -2.370 local terms energy: -123.437843 where: bonds (distance) C4'-P energy: -28.889 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -28.833 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -22.232 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 957 Temperature: 0.950000 Total energy: -402.974175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.974175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.044494 (E_RNA) where: Base-Base interactions energy: -285.077 where: short stacking energy: -110.824 Base-Backbone interact. energy: -2.487 local terms energy: -115.480427 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -26.211 flat angles C4'-P-C4' energy: -28.618 flat angles P-C4'-P energy: -15.550 tors. eta vs tors. theta energy: -19.823 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 957 Temperature: 1.000000 Total energy: -365.742210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.742210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.959108 (E_RNA) where: Base-Base interactions energy: -246.899 where: short stacking energy: -101.882 Base-Backbone interact. energy: -0.879 local terms energy: -118.335493 where: bonds (distance) C4'-P energy: -20.705 bonds (distance) P-C4' energy: -22.286 flat angles C4'-P-C4' energy: -26.433 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -27.660 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 957 Temperature: 1.050000 Total energy: -383.638721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.638721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.910427 (E_RNA) where: Base-Base interactions energy: -262.979 where: short stacking energy: -111.411 Base-Backbone interact. energy: -0.919 local terms energy: -120.012129 where: bonds (distance) C4'-P energy: -20.589 bonds (distance) P-C4' energy: -21.934 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -29.955 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 957 Temperature: 1.100000 Total energy: -330.398058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.398058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.428787 (E_RNA) where: Base-Base interactions energy: -237.663 where: short stacking energy: -104.025 Base-Backbone interact. energy: 1.014 local terms energy: -94.101303 where: bonds (distance) C4'-P energy: -18.492 bonds (distance) P-C4' energy: -20.535 flat angles C4'-P-C4' energy: -20.731 flat angles P-C4'-P energy: -15.753 tors. eta vs tors. theta energy: -18.590 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 957 Temperature: 1.150000 Total energy: -347.734729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.734729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.810793 (E_RNA) where: Base-Base interactions energy: -235.554 where: short stacking energy: -97.353 Base-Backbone interact. energy: -0.152 local terms energy: -112.105127 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -22.360 flat angles P-C4'-P energy: -18.563 tors. eta vs tors. theta energy: -20.951 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 957 Temperature: 1.200000 Total energy: -363.337787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.337787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.376222 (E_RNA) where: Base-Base interactions energy: -258.492 where: short stacking energy: -103.419 Base-Backbone interact. energy: -1.237 local terms energy: -103.647786 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -24.185 flat angles C4'-P-C4' energy: -20.426 flat angles P-C4'-P energy: -16.024 tors. eta vs tors. theta energy: -20.532 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 957 Temperature: 1.250000 Total energy: -319.244585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.244585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.284777 (E_RNA) where: Base-Base interactions energy: -227.921 where: short stacking energy: -93.343 Base-Backbone interact. energy: 0.484 local terms energy: -91.848439 where: bonds (distance) C4'-P energy: -19.772 bonds (distance) P-C4' energy: -23.491 flat angles C4'-P-C4' energy: -21.529 flat angles P-C4'-P energy: -9.078 tors. eta vs tors. theta energy: -17.979 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 957 Temperature: 1.300000 Total energy: -312.026049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.026049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.552069 (E_RNA) where: Base-Base interactions energy: -210.800 where: short stacking energy: -85.777 Base-Backbone interact. energy: -0.420 local terms energy: -101.331920 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -20.213 flat angles C4'-P-C4' energy: -22.469 flat angles P-C4'-P energy: -9.903 tors. eta vs tors. theta energy: -21.560 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 957 Temperature: 1.350000 Total energy: -255.525764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.525764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.869566 (E_RNA) where: Base-Base interactions energy: -178.043 where: short stacking energy: -66.226 Base-Backbone interact. energy: -1.484 local terms energy: -84.342504 where: bonds (distance) C4'-P energy: -19.127 bonds (distance) P-C4' energy: -20.611 flat angles C4'-P-C4' energy: -19.532 flat angles P-C4'-P energy: -12.980 tors. eta vs tors. theta energy: -12.092 Dist. restrs. and SS energy: 8.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 958 Temperature: 0.900000 Total energy: -397.161635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.161635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.185309 (E_RNA) where: Base-Base interactions energy: -271.500 where: short stacking energy: -100.505 Base-Backbone interact. energy: -0.261 local terms energy: -125.424008 where: bonds (distance) C4'-P energy: -28.314 bonds (distance) P-C4' energy: -30.621 flat angles C4'-P-C4' energy: -28.237 flat angles P-C4'-P energy: -16.370 tors. eta vs tors. theta energy: -21.882 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 958 Temperature: 0.950000 Total energy: -399.170459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.170459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.182925 (E_RNA) where: Base-Base interactions energy: -283.509 where: short stacking energy: -114.588 Base-Backbone interact. energy: -2.542 local terms energy: -113.131735 where: bonds (distance) C4'-P energy: -16.835 bonds (distance) P-C4' energy: -24.656 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -17.873 tors. eta vs tors. theta energy: -25.444 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 958 Temperature: 1.000000 Total energy: -389.068667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.068667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.110090 (E_RNA) where: Base-Base interactions energy: -254.515 where: short stacking energy: -120.638 Base-Backbone interact. energy: -0.746 local terms energy: -133.849251 where: bonds (distance) C4'-P energy: -21.327 bonds (distance) P-C4' energy: -29.946 flat angles C4'-P-C4' energy: -28.630 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -32.586 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 958 Temperature: 1.050000 Total energy: -370.551216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.551216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.814380 (E_RNA) where: Base-Base interactions energy: -253.227 where: short stacking energy: -106.916 Base-Backbone interact. energy: -0.696 local terms energy: -116.890886 where: bonds (distance) C4'-P energy: -27.214 bonds (distance) P-C4' energy: -20.954 flat angles C4'-P-C4' energy: -25.605 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -24.008 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 958 Temperature: 1.100000 Total energy: -348.186199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.186199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.451147 (E_RNA) where: Base-Base interactions energy: -230.806 where: short stacking energy: -96.346 Base-Backbone interact. energy: -1.323 local terms energy: -116.321541 where: bonds (distance) C4'-P energy: -23.148 bonds (distance) P-C4' energy: -28.468 flat angles C4'-P-C4' energy: -28.895 flat angles P-C4'-P energy: -16.725 tors. eta vs tors. theta energy: -19.086 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 958 Temperature: 1.150000 Total energy: -320.013271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.013271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.311005 (E_RNA) where: Base-Base interactions energy: -220.170 where: short stacking energy: -83.144 Base-Backbone interact. energy: 0.991 local terms energy: -101.366514 where: bonds (distance) C4'-P energy: -21.608 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -24.359 flat angles P-C4'-P energy: -18.432 tors. eta vs tors. theta energy: -10.799 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 958 Temperature: 1.200000 Total energy: -334.291327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.291327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.780100 (E_RNA) where: Base-Base interactions energy: -232.586 where: short stacking energy: -91.812 Base-Backbone interact. energy: 0.153 local terms energy: -102.347614 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -30.777 flat angles C4'-P-C4' energy: -21.070 flat angles P-C4'-P energy: -13.590 tors. eta vs tors. theta energy: -14.982 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 958 Temperature: 1.250000 Total energy: -351.025611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.025611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.033742 (E_RNA) where: Base-Base interactions energy: -249.910 where: short stacking energy: -103.288 Base-Backbone interact. energy: 0.987 local terms energy: -102.448846 where: bonds (distance) C4'-P energy: -15.899 bonds (distance) P-C4' energy: -20.474 flat angles C4'-P-C4' energy: -27.129 flat angles P-C4'-P energy: -17.910 tors. eta vs tors. theta energy: -21.037 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 958 Temperature: 1.300000 Total energy: -318.542604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.542604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.556432 (E_RNA) where: Base-Base interactions energy: -221.353 where: short stacking energy: -89.808 Base-Backbone interact. energy: 0.680 local terms energy: -97.883415 where: bonds (distance) C4'-P energy: -19.627 bonds (distance) P-C4' energy: -14.497 flat angles C4'-P-C4' energy: -22.055 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -18.200 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 958 Temperature: 1.350000 Total energy: -269.078791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.078791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.355401 (E_RNA) where: Base-Base interactions energy: -190.615 where: short stacking energy: -82.739 Base-Backbone interact. energy: -0.506 local terms energy: -84.233938 where: bonds (distance) C4'-P energy: -13.100 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -20.104 flat angles P-C4'-P energy: -13.250 tors. eta vs tors. theta energy: -16.245 Dist. restrs. and SS energy: 6.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 959 Temperature: 0.900000 Total energy: -384.428119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.428119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.552320 (E_RNA) where: Base-Base interactions energy: -265.753 where: short stacking energy: -99.429 Base-Backbone interact. energy: -1.778 local terms energy: -117.021485 where: bonds (distance) C4'-P energy: -25.363 bonds (distance) P-C4' energy: -29.232 flat angles C4'-P-C4' energy: -24.445 flat angles P-C4'-P energy: -14.160 tors. eta vs tors. theta energy: -23.822 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 959 Temperature: 0.950000 Total energy: -414.096647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.096647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.252104 (E_RNA) where: Base-Base interactions energy: -289.830 where: short stacking energy: -114.685 Base-Backbone interact. energy: -1.307 local terms energy: -123.115750 where: bonds (distance) C4'-P energy: -22.295 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -25.595 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -26.385 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 959 Temperature: 1.000000 Total energy: -387.225404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.225404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.479517 (E_RNA) where: Base-Base interactions energy: -267.805 where: short stacking energy: -116.126 Base-Backbone interact. energy: -0.773 local terms energy: -118.901923 where: bonds (distance) C4'-P energy: -21.230 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -26.617 flat angles P-C4'-P energy: -16.985 tors. eta vs tors. theta energy: -28.424 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 959 Temperature: 1.050000 Total energy: -358.532096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.532096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.637958 (E_RNA) where: Base-Base interactions energy: -249.697 where: short stacking energy: -108.675 Base-Backbone interact. energy: -0.711 local terms energy: -108.229854 where: bonds (distance) C4'-P energy: -24.344 bonds (distance) P-C4' energy: -20.549 flat angles C4'-P-C4' energy: -26.834 flat angles P-C4'-P energy: -11.935 tors. eta vs tors. theta energy: -24.567 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 959 Temperature: 1.100000 Total energy: -364.870836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.870836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.316365 (E_RNA) where: Base-Base interactions energy: -249.778 where: short stacking energy: -111.601 Base-Backbone interact. energy: -1.009 local terms energy: -114.529606 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -22.904 flat angles P-C4'-P energy: -11.264 tors. eta vs tors. theta energy: -29.469 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 959 Temperature: 1.150000 Total energy: -324.738881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.738881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.773647 (E_RNA) where: Base-Base interactions energy: -229.336 where: short stacking energy: -88.566 Base-Backbone interact. energy: 0.742 local terms energy: -96.179450 where: bonds (distance) C4'-P energy: -16.962 bonds (distance) P-C4' energy: -18.165 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -14.156 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 959 Temperature: 1.200000 Total energy: -306.451811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.451811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.706573 (E_RNA) where: Base-Base interactions energy: -208.273 where: short stacking energy: -80.349 Base-Backbone interact. energy: -0.470 local terms energy: -98.102195 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -23.544 flat angles P-C4'-P energy: -13.662 tors. eta vs tors. theta energy: -13.690 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 959 Temperature: 1.250000 Total energy: -301.094904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.094904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.339938 (E_RNA) where: Base-Base interactions energy: -207.915 where: short stacking energy: -83.910 Base-Backbone interact. energy: -0.392 local terms energy: -93.032979 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -21.055 flat angles P-C4'-P energy: -14.936 tors. eta vs tors. theta energy: -12.593 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 959 Temperature: 1.300000 Total energy: -336.519040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.519040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.625547 (E_RNA) where: Base-Base interactions energy: -241.015 where: short stacking energy: -105.615 Base-Backbone interact. energy: -1.248 local terms energy: -94.363160 where: bonds (distance) C4'-P energy: -14.388 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -20.492 flat angles P-C4'-P energy: -16.557 tors. eta vs tors. theta energy: -20.987 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 959 Temperature: 1.350000 Total energy: -274.741394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.741394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.821376 (E_RNA) where: Base-Base interactions energy: -186.535 where: short stacking energy: -78.997 Base-Backbone interact. energy: -0.781 local terms energy: -93.505829 where: bonds (distance) C4'-P energy: -19.107 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -21.843 flat angles P-C4'-P energy: -11.418 tors. eta vs tors. theta energy: -12.987 Dist. restrs. and SS energy: 6.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 960 Temperature: 0.900000 Total energy: -415.908252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.908252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.992015 (E_RNA) where: Base-Base interactions energy: -299.219 where: short stacking energy: -128.346 Base-Backbone interact. energy: -1.526 local terms energy: -115.246847 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -18.821 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -18.226 tors. eta vs tors. theta energy: -28.089 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 960 Temperature: 0.950000 Total energy: -385.334827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.334827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.474347 (E_RNA) where: Base-Base interactions energy: -265.456 where: short stacking energy: -99.269 Base-Backbone interact. energy: -2.100 local terms energy: -117.919084 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -23.580 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 960 Temperature: 1.000000 Total energy: -389.155033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.155033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.535803 (E_RNA) where: Base-Base interactions energy: -259.731 where: short stacking energy: -116.123 Base-Backbone interact. energy: -0.394 local terms energy: -129.410427 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -30.673 flat angles C4'-P-C4' energy: -26.417 flat angles P-C4'-P energy: -17.873 tors. eta vs tors. theta energy: -29.699 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 960 Temperature: 1.050000 Total energy: -370.277998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.277998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.324694 (E_RNA) where: Base-Base interactions energy: -246.171 where: short stacking energy: -102.917 Base-Backbone interact. energy: -0.161 local terms energy: -123.992641 where: bonds (distance) C4'-P energy: -28.100 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -24.018 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -24.230 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 960 Temperature: 1.100000 Total energy: -346.987179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.987179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.245911 (E_RNA) where: Base-Base interactions energy: -241.731 where: short stacking energy: -94.764 Base-Backbone interact. energy: -0.614 local terms energy: -104.901214 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -15.977 flat angles C4'-P-C4' energy: -26.404 flat angles P-C4'-P energy: -16.132 tors. eta vs tors. theta energy: -21.648 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 960 Temperature: 1.150000 Total energy: -345.485904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.485904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.813680 (E_RNA) where: Base-Base interactions energy: -239.318 where: short stacking energy: -99.131 Base-Backbone interact. energy: -1.302 local terms energy: -105.193269 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -21.460 flat angles C4'-P-C4' energy: -20.981 flat angles P-C4'-P energy: -14.629 tors. eta vs tors. theta energy: -25.427 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 960 Temperature: 1.200000 Total energy: -313.002938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.002938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.781796 (E_RNA) where: Base-Base interactions energy: -214.103 where: short stacking energy: -80.122 Base-Backbone interact. energy: -1.670 local terms energy: -98.008851 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -16.570 flat angles C4'-P-C4' energy: -23.959 flat angles P-C4'-P energy: -15.840 tors. eta vs tors. theta energy: -18.381 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 960 Temperature: 1.250000 Total energy: -307.110571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.110571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.581865 (E_RNA) where: Base-Base interactions energy: -223.687 where: short stacking energy: -97.336 Base-Backbone interact. energy: 4.752 local terms energy: -88.832941 where: bonds (distance) C4'-P energy: -20.236 bonds (distance) P-C4' energy: -21.182 flat angles C4'-P-C4' energy: -21.180 flat angles P-C4'-P energy: -10.859 tors. eta vs tors. theta energy: -15.376 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 960 Temperature: 1.300000 Total energy: -333.951228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.951228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.089622 (E_RNA) where: Base-Base interactions energy: -231.622 where: short stacking energy: -91.490 Base-Backbone interact. energy: -2.222 local terms energy: -100.245853 where: bonds (distance) C4'-P energy: -17.711 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -20.952 flat angles P-C4'-P energy: -15.728 tors. eta vs tors. theta energy: -19.052 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 960 Temperature: 1.350000 Total energy: -259.091560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.091560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.102914 (E_RNA) where: Base-Base interactions energy: -185.869 where: short stacking energy: -72.558 Base-Backbone interact. energy: -0.701 local terms energy: -78.532358 where: bonds (distance) C4'-P energy: -15.095 bonds (distance) P-C4' energy: -25.415 flat angles C4'-P-C4' energy: -12.374 flat angles P-C4'-P energy: -11.989 tors. eta vs tors. theta energy: -13.659 Dist. restrs. and SS energy: 6.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 961 Temperature: 0.900000 Total energy: -421.462002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.462002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.583504 (E_RNA) where: Base-Base interactions energy: -287.193 where: short stacking energy: -112.413 Base-Backbone interact. energy: -1.458 local terms energy: -132.932664 where: bonds (distance) C4'-P energy: -25.632 bonds (distance) P-C4' energy: -31.283 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -16.494 tors. eta vs tors. theta energy: -30.139 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 961 Temperature: 0.950000 Total energy: -389.687750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.687750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.836125 (E_RNA) where: Base-Base interactions energy: -265.715 where: short stacking energy: -93.544 Base-Backbone interact. energy: -2.978 local terms energy: -121.142650 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -23.301 flat angles C4'-P-C4' energy: -24.609 flat angles P-C4'-P energy: -24.143 tors. eta vs tors. theta energy: -24.092 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 961 Temperature: 1.000000 Total energy: -381.437855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.437855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.720075 (E_RNA) where: Base-Base interactions energy: -255.106 where: short stacking energy: -115.609 Base-Backbone interact. energy: -1.526 local terms energy: -125.088261 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -20.927 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -17.608 tors. eta vs tors. theta energy: -28.686 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 961 Temperature: 1.050000 Total energy: -356.883851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.883851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.108501 (E_RNA) where: Base-Base interactions energy: -241.435 where: short stacking energy: -93.916 Base-Backbone interact. energy: -0.516 local terms energy: -115.157731 where: bonds (distance) C4'-P energy: -23.819 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -22.945 flat angles P-C4'-P energy: -15.961 tors. eta vs tors. theta energy: -25.230 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 961 Temperature: 1.100000 Total energy: -364.970504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.970504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.022911 (E_RNA) where: Base-Base interactions energy: -249.843 where: short stacking energy: -99.702 Base-Backbone interact. energy: -0.013 local terms energy: -115.166667 where: bonds (distance) C4'-P energy: -23.057 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -24.167 flat angles P-C4'-P energy: -16.617 tors. eta vs tors. theta energy: -25.906 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 961 Temperature: 1.150000 Total energy: -334.946408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.946408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.072322 (E_RNA) where: Base-Base interactions energy: -238.467 where: short stacking energy: -102.389 Base-Backbone interact. energy: -0.674 local terms energy: -95.930984 where: bonds (distance) C4'-P energy: -18.497 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -24.705 flat angles P-C4'-P energy: -4.236 tors. eta vs tors. theta energy: -21.600 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 961 Temperature: 1.200000 Total energy: -330.783331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.783331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.152829 (E_RNA) where: Base-Base interactions energy: -226.253 where: short stacking energy: -88.969 Base-Backbone interact. energy: -1.264 local terms energy: -103.636532 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -25.478 flat angles C4'-P-C4' energy: -21.555 flat angles P-C4'-P energy: -14.302 tors. eta vs tors. theta energy: -21.501 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 961 Temperature: 1.250000 Total energy: -334.618931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.618931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.951593 (E_RNA) where: Base-Base interactions energy: -236.939 where: short stacking energy: -88.690 Base-Backbone interact. energy: -1.068 local terms energy: -96.943908 where: bonds (distance) C4'-P energy: -18.300 bonds (distance) P-C4' energy: -21.010 flat angles C4'-P-C4' energy: -20.370 flat angles P-C4'-P energy: -17.442 tors. eta vs tors. theta energy: -19.822 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 961 Temperature: 1.300000 Total energy: -303.397528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.397528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.459817 (E_RNA) where: Base-Base interactions energy: -208.022 where: short stacking energy: -78.037 Base-Backbone interact. energy: 0.612 local terms energy: -96.049470 where: bonds (distance) C4'-P energy: -19.029 bonds (distance) P-C4' energy: -22.226 flat angles C4'-P-C4' energy: -19.634 flat angles P-C4'-P energy: -16.579 tors. eta vs tors. theta energy: -18.582 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 961 Temperature: 1.350000 Total energy: -249.757555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.757555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.568191 (E_RNA) where: Base-Base interactions energy: -181.970 where: short stacking energy: -66.660 Base-Backbone interact. energy: -0.878 local terms energy: -74.720575 where: bonds (distance) C4'-P energy: -15.041 bonds (distance) P-C4' energy: -23.485 flat angles C4'-P-C4' energy: -19.128 flat angles P-C4'-P energy: -6.971 tors. eta vs tors. theta energy: -10.095 Dist. restrs. and SS energy: 7.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 962 Temperature: 0.900000 Total energy: -395.442808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.442808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.451033 (E_RNA) where: Base-Base interactions energy: -276.856 where: short stacking energy: -104.595 Base-Backbone interact. energy: -1.401 local terms energy: -117.193794 where: bonds (distance) C4'-P energy: -25.802 bonds (distance) P-C4' energy: -22.406 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -17.327 tors. eta vs tors. theta energy: -23.066 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 962 Temperature: 0.950000 Total energy: -417.843831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.843831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.963179 (E_RNA) where: Base-Base interactions energy: -288.831 where: short stacking energy: -119.922 Base-Backbone interact. energy: -1.373 local terms energy: -127.759465 where: bonds (distance) C4'-P energy: -20.647 bonds (distance) P-C4' energy: -30.553 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -16.842 tors. eta vs tors. theta energy: -29.877 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 962 Temperature: 1.000000 Total energy: -391.556519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.556519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.608827 (E_RNA) where: Base-Base interactions energy: -259.350 where: short stacking energy: -110.933 Base-Backbone interact. energy: -0.693 local terms energy: -131.565833 where: bonds (distance) C4'-P energy: -27.722 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -23.852 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -31.599 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 962 Temperature: 1.050000 Total energy: -374.188514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.188514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.300934 (E_RNA) where: Base-Base interactions energy: -260.722 where: short stacking energy: -108.917 Base-Backbone interact. energy: -0.899 local terms energy: -112.679574 where: bonds (distance) C4'-P energy: -20.290 bonds (distance) P-C4' energy: -25.876 flat angles C4'-P-C4' energy: -25.682 flat angles P-C4'-P energy: -13.651 tors. eta vs tors. theta energy: -27.182 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 962 Temperature: 1.100000 Total energy: -361.182575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.182575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.345673 (E_RNA) where: Base-Base interactions energy: -246.068 where: short stacking energy: -103.144 Base-Backbone interact. energy: -0.494 local terms energy: -114.784296 where: bonds (distance) C4'-P energy: -23.426 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -21.493 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: -23.076 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 962 Temperature: 1.150000 Total energy: -340.658289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.658289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.953290 (E_RNA) where: Base-Base interactions energy: -235.425 where: short stacking energy: -102.445 Base-Backbone interact. energy: -1.888 local terms energy: -103.640436 where: bonds (distance) C4'-P energy: -19.525 bonds (distance) P-C4' energy: -19.505 flat angles C4'-P-C4' energy: -25.857 flat angles P-C4'-P energy: -14.559 tors. eta vs tors. theta energy: -24.195 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 962 Temperature: 1.200000 Total energy: -331.962621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.962621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.240633 (E_RNA) where: Base-Base interactions energy: -224.918 where: short stacking energy: -87.267 Base-Backbone interact. energy: -1.051 local terms energy: -106.271922 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -23.929 flat angles C4'-P-C4' energy: -22.578 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -20.196 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 962 Temperature: 1.250000 Total energy: -320.708344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.708344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.735757 (E_RNA) where: Base-Base interactions energy: -221.969 where: short stacking energy: -86.747 Base-Backbone interact. energy: 1.570 local terms energy: -100.337257 where: bonds (distance) C4'-P energy: -20.191 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -17.764 flat angles P-C4'-P energy: -15.808 tors. eta vs tors. theta energy: -22.233 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 962 Temperature: 1.300000 Total energy: -298.594715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.594715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.811599 (E_RNA) where: Base-Base interactions energy: -209.440 where: short stacking energy: -79.080 Base-Backbone interact. energy: -0.128 local terms energy: -89.258034 where: bonds (distance) C4'-P energy: -19.372 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -19.400 flat angles P-C4'-P energy: -10.828 tors. eta vs tors. theta energy: -13.637 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 962 Temperature: 1.350000 Total energy: -269.874506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.874506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.362098 (E_RNA) where: Base-Base interactions energy: -196.805 where: short stacking energy: -74.842 Base-Backbone interact. energy: -0.764 local terms energy: -78.792569 where: bonds (distance) C4'-P energy: -22.809 bonds (distance) P-C4' energy: -15.399 flat angles C4'-P-C4' energy: -14.407 flat angles P-C4'-P energy: -13.934 tors. eta vs tors. theta energy: -12.243 Dist. restrs. and SS energy: 6.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 963 Temperature: 0.900000 Total energy: -398.094489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.094489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.315483 (E_RNA) where: Base-Base interactions energy: -274.620 where: short stacking energy: -99.064 Base-Backbone interact. energy: -2.013 local terms energy: -121.682279 where: bonds (distance) C4'-P energy: -27.760 bonds (distance) P-C4' energy: -29.440 flat angles C4'-P-C4' energy: -24.155 flat angles P-C4'-P energy: -16.687 tors. eta vs tors. theta energy: -23.640 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 963 Temperature: 0.950000 Total energy: -405.192709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.192709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.348006 (E_RNA) where: Base-Base interactions energy: -289.555 where: short stacking energy: -123.382 Base-Backbone interact. energy: 0.379 local terms energy: -116.172371 where: bonds (distance) C4'-P energy: -17.530 bonds (distance) P-C4' energy: -29.382 flat angles C4'-P-C4' energy: -24.320 flat angles P-C4'-P energy: -17.188 tors. eta vs tors. theta energy: -27.753 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 963 Temperature: 1.000000 Total energy: -403.316395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.316395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.618922 (E_RNA) where: Base-Base interactions energy: -275.588 where: short stacking energy: -126.692 Base-Backbone interact. energy: -1.162 local terms energy: -126.868674 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -21.649 flat angles C4'-P-C4' energy: -25.606 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -31.928 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 963 Temperature: 1.050000 Total energy: -360.948806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.948806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.108813 (E_RNA) where: Base-Base interactions energy: -244.859 where: short stacking energy: -102.980 Base-Backbone interact. energy: -0.885 local terms energy: -115.364885 where: bonds (distance) C4'-P energy: -24.118 bonds (distance) P-C4' energy: -21.356 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -14.215 tors. eta vs tors. theta energy: -25.860 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 963 Temperature: 1.100000 Total energy: -365.452845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.452845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.657589 (E_RNA) where: Base-Base interactions energy: -242.368 where: short stacking energy: -91.450 Base-Backbone interact. energy: -0.588 local terms energy: -122.701980 where: bonds (distance) C4'-P energy: -25.839 bonds (distance) P-C4' energy: -29.602 flat angles C4'-P-C4' energy: -26.121 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -19.167 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 963 Temperature: 1.150000 Total energy: -345.389682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.389682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.708783 (E_RNA) where: Base-Base interactions energy: -233.564 where: short stacking energy: -96.665 Base-Backbone interact. energy: -0.838 local terms energy: -111.872900 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -20.698 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -23.940 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.567 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 963 Temperature: 1.200000 Total energy: -345.973486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.973486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.973486 (E_RNA) where: Base-Base interactions energy: -249.966 where: short stacking energy: -109.566 Base-Backbone interact. energy: -0.722 local terms energy: -95.285739 where: bonds (distance) C4'-P energy: -19.803 bonds (distance) P-C4' energy: -22.389 flat angles C4'-P-C4' energy: -19.042 flat angles P-C4'-P energy: -12.456 tors. eta vs tors. theta energy: -21.596 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 963 Temperature: 1.250000 Total energy: -316.691931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.691931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.824196 (E_RNA) where: Base-Base interactions energy: -219.213 where: short stacking energy: -86.500 Base-Backbone interact. energy: -0.065 local terms energy: -97.993485 where: bonds (distance) C4'-P energy: -8.513 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -28.833 flat angles P-C4'-P energy: -14.331 tors. eta vs tors. theta energy: -21.181 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 963 Temperature: 1.300000 Total energy: -333.987572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.987572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.425426 (E_RNA) where: Base-Base interactions energy: -238.567 where: short stacking energy: -86.438 Base-Backbone interact. energy: 0.938 local terms energy: -96.796864 where: bonds (distance) C4'-P energy: -13.679 bonds (distance) P-C4' energy: -18.066 flat angles C4'-P-C4' energy: -23.048 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -22.613 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 963 Temperature: 1.350000 Total energy: -236.059751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.059751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.316680 (E_RNA) where: Base-Base interactions energy: -164.802 where: short stacking energy: -59.474 Base-Backbone interact. energy: -0.510 local terms energy: -77.004786 where: bonds (distance) C4'-P energy: -19.189 bonds (distance) P-C4' energy: -17.802 flat angles C4'-P-C4' energy: -9.869 flat angles P-C4'-P energy: -17.642 tors. eta vs tors. theta energy: -12.503 Dist. restrs. and SS energy: 6.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 964 Temperature: 0.900000 Total energy: -417.596230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.596230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.648843 (E_RNA) where: Base-Base interactions energy: -292.880 where: short stacking energy: -122.085 Base-Backbone interact. energy: -1.476 local terms energy: -123.292541 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -28.172 flat angles P-C4'-P energy: -15.267 tors. eta vs tors. theta energy: -29.637 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 964 Temperature: 0.950000 Total energy: -412.462229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.462229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.468046 (E_RNA) where: Base-Base interactions energy: -277.321 where: short stacking energy: -108.360 Base-Backbone interact. energy: -2.468 local terms energy: -132.678684 where: bonds (distance) C4'-P energy: -25.616 bonds (distance) P-C4' energy: -30.041 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -27.676 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 964 Temperature: 1.000000 Total energy: -394.782903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.782903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.051748 (E_RNA) where: Base-Base interactions energy: -267.275 where: short stacking energy: -112.693 Base-Backbone interact. energy: -1.324 local terms energy: -126.452282 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -24.696 flat angles C4'-P-C4' energy: -26.593 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -29.377 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 964 Temperature: 1.050000 Total energy: -368.891504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.891504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.011851 (E_RNA) where: Base-Base interactions energy: -259.434 where: short stacking energy: -105.119 Base-Backbone interact. energy: -0.219 local terms energy: -109.358396 where: bonds (distance) C4'-P energy: -22.461 bonds (distance) P-C4' energy: -24.887 flat angles C4'-P-C4' energy: -24.369 flat angles P-C4'-P energy: -15.237 tors. eta vs tors. theta energy: -22.404 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 964 Temperature: 1.100000 Total energy: -351.177285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.177285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.292857 (E_RNA) where: Base-Base interactions energy: -247.557 where: short stacking energy: -102.332 Base-Backbone interact. energy: -0.253 local terms energy: -103.483714 where: bonds (distance) C4'-P energy: -24.576 bonds (distance) P-C4' energy: -16.313 flat angles C4'-P-C4' energy: -23.744 flat angles P-C4'-P energy: -15.318 tors. eta vs tors. theta energy: -23.533 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 964 Temperature: 1.150000 Total energy: -358.009355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.009355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.108849 (E_RNA) where: Base-Base interactions energy: -242.091 where: short stacking energy: -101.711 Base-Backbone interact. energy: -1.008 local terms energy: -115.010320 where: bonds (distance) C4'-P energy: -16.084 bonds (distance) P-C4' energy: -30.099 flat angles C4'-P-C4' energy: -26.490 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: -26.106 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 964 Temperature: 1.200000 Total energy: -314.793890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.793890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.054298 (E_RNA) where: Base-Base interactions energy: -220.748 where: short stacking energy: -93.019 Base-Backbone interact. energy: 0.875 local terms energy: -96.469317 where: bonds (distance) C4'-P energy: -20.783 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -17.979 flat angles P-C4'-P energy: -14.433 tors. eta vs tors. theta energy: -19.600 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.287 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 964 Temperature: 1.250000 Total energy: -349.144728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.144728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.151982 (E_RNA) where: Base-Base interactions energy: -253.647 where: short stacking energy: -96.052 Base-Backbone interact. energy: -0.917 local terms energy: -94.588276 where: bonds (distance) C4'-P energy: -20.771 bonds (distance) P-C4' energy: -23.477 flat angles C4'-P-C4' energy: -23.457 flat angles P-C4'-P energy: -9.639 tors. eta vs tors. theta energy: -17.244 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 964 Temperature: 1.300000 Total energy: -326.971801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.971801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.493343 (E_RNA) where: Base-Base interactions energy: -222.964 where: short stacking energy: -85.973 Base-Backbone interact. energy: 1.003 local terms energy: -105.996183 where: bonds (distance) C4'-P energy: -27.548 bonds (distance) P-C4' energy: -18.696 flat angles C4'-P-C4' energy: -18.568 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: -23.425 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 964 Temperature: 1.350000 Total energy: -272.237870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.237870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.215705 (E_RNA) where: Base-Base interactions energy: -181.046 where: short stacking energy: -91.045 Base-Backbone interact. energy: -0.239 local terms energy: -102.930716 where: bonds (distance) C4'-P energy: -20.822 bonds (distance) P-C4' energy: -19.394 flat angles C4'-P-C4' energy: -24.482 flat angles P-C4'-P energy: -16.026 tors. eta vs tors. theta energy: -22.207 Dist. restrs. and SS energy: 11.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 965 Temperature: 0.900000 Total energy: -410.822089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.822089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.890901 (E_RNA) where: Base-Base interactions energy: -288.624 where: short stacking energy: -116.876 Base-Backbone interact. energy: -2.684 local terms energy: -119.582799 where: bonds (distance) C4'-P energy: -20.912 bonds (distance) P-C4' energy: -28.160 flat angles C4'-P-C4' energy: -26.008 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -25.766 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 965 Temperature: 0.950000 Total energy: -390.674227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.674227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.810146 (E_RNA) where: Base-Base interactions energy: -271.854 where: short stacking energy: -120.060 Base-Backbone interact. energy: 1.541 local terms energy: -121.562044 where: bonds (distance) C4'-P energy: -25.049 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -19.839 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -29.272 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.065 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 965 Temperature: 1.000000 Total energy: -397.197259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.197259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.261575 (E_RNA) where: Base-Base interactions energy: -267.476 where: short stacking energy: -102.393 Base-Backbone interact. energy: -2.079 local terms energy: -127.707328 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -28.645 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: -25.415 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 965 Temperature: 1.050000 Total energy: -358.001517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.001517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.149468 (E_RNA) where: Base-Base interactions energy: -248.697 where: short stacking energy: -106.162 Base-Backbone interact. energy: -0.729 local terms energy: -108.806125 where: bonds (distance) C4'-P energy: -22.113 bonds (distance) P-C4' energy: -20.231 flat angles C4'-P-C4' energy: -26.787 flat angles P-C4'-P energy: -15.023 tors. eta vs tors. theta energy: -24.652 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 965 Temperature: 1.100000 Total energy: -337.052356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.052356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.267980 (E_RNA) where: Base-Base interactions energy: -232.113 where: short stacking energy: -96.147 Base-Backbone interact. energy: -0.726 local terms energy: -104.429083 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -23.343 flat angles P-C4'-P energy: -9.467 tors. eta vs tors. theta energy: -19.774 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 965 Temperature: 1.150000 Total energy: -368.538462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.538462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.992758 (E_RNA) where: Base-Base interactions energy: -250.272 where: short stacking energy: -108.473 Base-Backbone interact. energy: -2.194 local terms energy: -116.527238 where: bonds (distance) C4'-P energy: -20.444 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -27.048 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -24.999 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 965 Temperature: 1.200000 Total energy: -291.465597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.465597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.912399 (E_RNA) where: Base-Base interactions energy: -198.675 where: short stacking energy: -81.128 Base-Backbone interact. energy: -0.759 local terms energy: -92.478849 where: bonds (distance) C4'-P energy: -21.450 bonds (distance) P-C4' energy: -22.362 flat angles C4'-P-C4' energy: -24.956 flat angles P-C4'-P energy: -10.671 tors. eta vs tors. theta energy: -13.039 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 965 Temperature: 1.250000 Total energy: -327.901082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.901082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.009750 (E_RNA) where: Base-Base interactions energy: -234.766 where: short stacking energy: -87.211 Base-Backbone interact. energy: -1.306 local terms energy: -92.899635 where: bonds (distance) C4'-P energy: -16.433 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -25.045 flat angles P-C4'-P energy: -7.790 tors. eta vs tors. theta energy: -20.026 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.962 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 965 Temperature: 1.300000 Total energy: -337.471195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.471195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.594236 (E_RNA) where: Base-Base interactions energy: -240.883 where: short stacking energy: -91.907 Base-Backbone interact. energy: -1.998 local terms energy: -94.712963 where: bonds (distance) C4'-P energy: -19.172 bonds (distance) P-C4' energy: -9.957 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -14.879 tors. eta vs tors. theta energy: -21.716 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 965 Temperature: 1.350000 Total energy: -274.316631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.316631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.350185 (E_RNA) where: Base-Base interactions energy: -194.798 where: short stacking energy: -76.508 Base-Backbone interact. energy: -0.419 local terms energy: -89.400211 where: bonds (distance) C4'-P energy: -15.286 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -24.640 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -8.182 Dist. restrs. and SS energy: 10.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 966 Temperature: 0.900000 Total energy: -408.961931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.961931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.043979 (E_RNA) where: Base-Base interactions energy: -289.525 where: short stacking energy: -115.767 Base-Backbone interact. energy: -3.369 local terms energy: -116.149314 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -18.859 flat angles C4'-P-C4' energy: -24.690 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -25.339 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 966 Temperature: 0.950000 Total energy: -395.289913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.289913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.770251 (E_RNA) where: Base-Base interactions energy: -271.779 where: short stacking energy: -126.178 Base-Backbone interact. energy: -1.675 local terms energy: -122.315853 where: bonds (distance) C4'-P energy: -20.660 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -24.885 flat angles P-C4'-P energy: -17.062 tors. eta vs tors. theta energy: -31.721 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 966 Temperature: 1.000000 Total energy: -381.623595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.623595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.724952 (E_RNA) where: Base-Base interactions energy: -268.568 where: short stacking energy: -108.097 Base-Backbone interact. energy: -0.854 local terms energy: -112.303221 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -25.606 flat angles P-C4'-P energy: -11.740 tors. eta vs tors. theta energy: -25.233 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 966 Temperature: 1.050000 Total energy: -364.592598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.592598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.761062 (E_RNA) where: Base-Base interactions energy: -250.659 where: short stacking energy: -100.962 Base-Backbone interact. energy: -1.733 local terms energy: -112.368808 where: bonds (distance) C4'-P energy: -20.974 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -24.308 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -21.083 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 966 Temperature: 1.100000 Total energy: -363.794235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.794235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.899206 (E_RNA) where: Base-Base interactions energy: -239.936 where: short stacking energy: -102.025 Base-Backbone interact. energy: -0.690 local terms energy: -123.273611 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -30.892 flat angles C4'-P-C4' energy: -25.144 flat angles P-C4'-P energy: -9.154 tors. eta vs tors. theta energy: -30.486 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 966 Temperature: 1.150000 Total energy: -318.024093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.024093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.115770 (E_RNA) where: Base-Base interactions energy: -220.156 where: short stacking energy: -82.082 Base-Backbone interact. energy: -0.819 local terms energy: -97.141067 where: bonds (distance) C4'-P energy: -23.160 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -22.365 flat angles P-C4'-P energy: -12.884 tors. eta vs tors. theta energy: -14.667 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 966 Temperature: 1.200000 Total energy: -340.573152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.573152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.991801 (E_RNA) where: Base-Base interactions energy: -246.144 where: short stacking energy: -113.544 Base-Backbone interact. energy: -1.159 local terms energy: -93.688515 where: bonds (distance) C4'-P energy: -8.085 bonds (distance) P-C4' energy: -16.055 flat angles C4'-P-C4' energy: -23.956 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: -26.165 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 966 Temperature: 1.250000 Total energy: -285.171133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.171133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.368577 (E_RNA) where: Base-Base interactions energy: -198.064 where: short stacking energy: -74.595 Base-Backbone interact. energy: 0.620 local terms energy: -88.945903 where: bonds (distance) C4'-P energy: -19.576 bonds (distance) P-C4' energy: -20.170 flat angles C4'-P-C4' energy: -18.561 flat angles P-C4'-P energy: -17.657 tors. eta vs tors. theta energy: -12.982 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.021 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 966 Temperature: 1.300000 Total energy: -338.304037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.304037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.727707 (E_RNA) where: Base-Base interactions energy: -236.752 where: short stacking energy: -88.341 Base-Backbone interact. energy: 3.298 local terms energy: -105.273701 where: bonds (distance) C4'-P energy: -22.395 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -18.313 flat angles P-C4'-P energy: -15.718 tors. eta vs tors. theta energy: -22.623 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 966 Temperature: 1.350000 Total energy: -289.531067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.531067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.624683 (E_RNA) where: Base-Base interactions energy: -206.782 where: short stacking energy: -79.438 Base-Backbone interact. energy: 0.257 local terms energy: -95.684289 where: bonds (distance) C4'-P energy: -20.519 bonds (distance) P-C4' energy: -21.976 flat angles C4'-P-C4' energy: -23.954 flat angles P-C4'-P energy: -16.003 tors. eta vs tors. theta energy: -13.233 Dist. restrs. and SS energy: 12.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 967 Temperature: 0.900000 Total energy: -415.832311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.832311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.030126 (E_RNA) where: Base-Base interactions energy: -295.433 where: short stacking energy: -123.406 Base-Backbone interact. energy: -1.772 local terms energy: -118.825422 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -27.537 flat angles P-C4'-P energy: -14.957 tors. eta vs tors. theta energy: -27.631 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 967 Temperature: 0.950000 Total energy: -406.599840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.599840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.676077 (E_RNA) where: Base-Base interactions energy: -289.670 where: short stacking energy: -138.251 Base-Backbone interact. energy: -0.379 local terms energy: -116.627040 where: bonds (distance) C4'-P energy: -25.894 bonds (distance) P-C4' energy: -21.100 flat angles C4'-P-C4' energy: -24.821 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: -29.350 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 967 Temperature: 1.000000 Total energy: -381.191551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.191551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.412060 (E_RNA) where: Base-Base interactions energy: -270.753 where: short stacking energy: -113.013 Base-Backbone interact. energy: -1.920 local terms energy: -108.739101 where: bonds (distance) C4'-P energy: -11.219 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -25.351 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -26.599 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 967 Temperature: 1.050000 Total energy: -362.674050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.674050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.198434 (E_RNA) where: Base-Base interactions energy: -241.021 where: short stacking energy: -102.979 Base-Backbone interact. energy: -1.155 local terms energy: -121.022602 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -26.346 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -25.194 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 967 Temperature: 1.100000 Total energy: -358.352530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.352530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.731713 (E_RNA) where: Base-Base interactions energy: -244.608 where: short stacking energy: -103.793 Base-Backbone interact. energy: -1.649 local terms energy: -112.474002 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -27.776 flat angles C4'-P-C4' energy: -21.314 flat angles P-C4'-P energy: -17.483 tors. eta vs tors. theta energy: -22.215 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 967 Temperature: 1.150000 Total energy: -363.503206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.503206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.771093 (E_RNA) where: Base-Base interactions energy: -241.089 where: short stacking energy: -97.978 Base-Backbone interact. energy: -0.621 local terms energy: -122.110289 where: bonds (distance) C4'-P energy: -19.081 bonds (distance) P-C4' energy: -30.703 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -17.074 tors. eta vs tors. theta energy: -26.625 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 967 Temperature: 1.200000 Total energy: -316.505178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.505178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.618907 (E_RNA) where: Base-Base interactions energy: -226.121 where: short stacking energy: -83.841 Base-Backbone interact. energy: -0.679 local terms energy: -89.819562 where: bonds (distance) C4'-P energy: -18.914 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -19.922 flat angles P-C4'-P energy: -12.291 tors. eta vs tors. theta energy: -12.547 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 967 Temperature: 1.250000 Total energy: -310.165168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.165168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.436489 (E_RNA) where: Base-Base interactions energy: -212.942 where: short stacking energy: -81.907 Base-Backbone interact. energy: -0.903 local terms energy: -96.591608 where: bonds (distance) C4'-P energy: -19.078 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -21.868 flat angles P-C4'-P energy: -18.206 tors. eta vs tors. theta energy: -13.992 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 967 Temperature: 1.300000 Total energy: -302.555981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.555981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.699855 (E_RNA) where: Base-Base interactions energy: -210.102 where: short stacking energy: -77.224 Base-Backbone interact. energy: -0.215 local terms energy: -92.687523 where: bonds (distance) C4'-P energy: -17.123 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -23.468 flat angles P-C4'-P energy: -14.611 tors. eta vs tors. theta energy: -13.500 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 967 Temperature: 1.350000 Total energy: -264.143282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.143282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.173196 (E_RNA) where: Base-Base interactions energy: -191.101 where: short stacking energy: -75.060 Base-Backbone interact. energy: -0.426 local terms energy: -82.646292 where: bonds (distance) C4'-P energy: -19.472 bonds (distance) P-C4' energy: -19.325 flat angles C4'-P-C4' energy: -15.270 flat angles P-C4'-P energy: -16.686 tors. eta vs tors. theta energy: -11.893 Dist. restrs. and SS energy: 10.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 968 Temperature: 0.900000 Total energy: -414.839886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.839886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.938135 (E_RNA) where: Base-Base interactions energy: -281.106 where: short stacking energy: -126.924 Base-Backbone interact. energy: -1.241 local terms energy: -132.591065 where: bonds (distance) C4'-P energy: -20.263 bonds (distance) P-C4' energy: -31.208 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -28.245 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 968 Temperature: 0.950000 Total energy: -404.239371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.239371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.394166 (E_RNA) where: Base-Base interactions energy: -283.170 where: short stacking energy: -113.537 Base-Backbone interact. energy: -1.960 local terms energy: -119.264777 where: bonds (distance) C4'-P energy: -23.264 bonds (distance) P-C4' energy: -29.516 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -12.677 tors. eta vs tors. theta energy: -24.803 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 968 Temperature: 1.000000 Total energy: -356.902161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.902161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.156282 (E_RNA) where: Base-Base interactions energy: -241.037 where: short stacking energy: -99.302 Base-Backbone interact. energy: -1.812 local terms energy: -114.306703 where: bonds (distance) C4'-P energy: -27.747 bonds (distance) P-C4' energy: -16.287 flat angles C4'-P-C4' energy: -26.153 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -23.913 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 968 Temperature: 1.050000 Total energy: -378.352950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.352950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.438031 (E_RNA) where: Base-Base interactions energy: -256.312 where: short stacking energy: -109.783 Base-Backbone interact. energy: -1.293 local terms energy: -120.832909 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -25.478 flat angles C4'-P-C4' energy: -26.916 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -23.678 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 968 Temperature: 1.100000 Total energy: -371.183403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.183403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.539104 (E_RNA) where: Base-Base interactions energy: -248.123 where: short stacking energy: -112.203 Base-Backbone interact. energy: 0.394 local terms energy: -123.810518 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -27.945 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: -28.950 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 968 Temperature: 1.150000 Total energy: -332.893834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.893834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.230669 (E_RNA) where: Base-Base interactions energy: -236.267 where: short stacking energy: -94.184 Base-Backbone interact. energy: -1.040 local terms energy: -95.923590 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -19.078 flat angles P-C4'-P energy: -12.915 tors. eta vs tors. theta energy: -17.204 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 968 Temperature: 1.200000 Total energy: -329.079064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.079064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.273572 (E_RNA) where: Base-Base interactions energy: -230.832 where: short stacking energy: -95.213 Base-Backbone interact. energy: 2.565 local terms energy: -101.006459 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -20.188 flat angles C4'-P-C4' energy: -27.525 flat angles P-C4'-P energy: -15.374 tors. eta vs tors. theta energy: -15.787 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 968 Temperature: 1.250000 Total energy: -295.732599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.732599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.732599 (E_RNA) where: Base-Base interactions energy: -206.259 where: short stacking energy: -71.092 Base-Backbone interact. energy: -0.842 local terms energy: -88.778679 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -20.662 flat angles C4'-P-C4' energy: -19.460 flat angles P-C4'-P energy: -10.227 tors. eta vs tors. theta energy: -15.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 968 Temperature: 1.300000 Total energy: -283.298930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.298930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.371314 (E_RNA) where: Base-Base interactions energy: -200.021 where: short stacking energy: -80.821 Base-Backbone interact. energy: 0.833 local terms energy: -91.183664 where: bonds (distance) C4'-P energy: -17.807 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -24.071 flat angles P-C4'-P energy: -16.027 tors. eta vs tors. theta energy: -8.129 Dist. restrs. and SS energy: 7.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 968 Temperature: 1.350000 Total energy: -304.213803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.213803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.497200 (E_RNA) where: Base-Base interactions energy: -208.999 where: short stacking energy: -88.170 Base-Backbone interact. energy: -0.498 local terms energy: -94.999902 where: bonds (distance) C4'-P energy: -18.875 bonds (distance) P-C4' energy: -23.470 flat angles C4'-P-C4' energy: -24.125 flat angles P-C4'-P energy: -14.156 tors. eta vs tors. theta energy: -14.374 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 969 Temperature: 0.900000 Total energy: -401.761587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.761587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.798011 (E_RNA) where: Base-Base interactions energy: -271.494 where: short stacking energy: -118.340 Base-Backbone interact. energy: -0.990 local terms energy: -129.313843 where: bonds (distance) C4'-P energy: -22.192 bonds (distance) P-C4' energy: -26.777 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -28.494 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 969 Temperature: 0.950000 Total energy: -388.460835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.460835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.531072 (E_RNA) where: Base-Base interactions energy: -267.932 where: short stacking energy: -120.564 Base-Backbone interact. energy: 0.895 local terms energy: -121.493405 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -25.422 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -24.678 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 969 Temperature: 1.000000 Total energy: -412.966305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.966305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.071895 (E_RNA) where: Base-Base interactions energy: -293.794 where: short stacking energy: -124.033 Base-Backbone interact. energy: -1.129 local terms energy: -118.149124 where: bonds (distance) C4'-P energy: -16.780 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -24.637 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -29.026 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 969 Temperature: 1.050000 Total energy: -374.475046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.475046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.636177 (E_RNA) where: Base-Base interactions energy: -254.919 where: short stacking energy: -96.238 Base-Backbone interact. energy: -2.080 local terms energy: -117.637244 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -25.603 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -24.775 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 969 Temperature: 1.100000 Total energy: -363.971488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.971488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.989856 (E_RNA) where: Base-Base interactions energy: -246.195 where: short stacking energy: -98.001 Base-Backbone interact. energy: 0.015 local terms energy: -117.809537 where: bonds (distance) C4'-P energy: -28.151 bonds (distance) P-C4' energy: -30.281 flat angles C4'-P-C4' energy: -23.175 flat angles P-C4'-P energy: -10.903 tors. eta vs tors. theta energy: -25.300 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 969 Temperature: 1.150000 Total energy: -337.184154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.184154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.424522 (E_RNA) where: Base-Base interactions energy: -229.276 where: short stacking energy: -98.154 Base-Backbone interact. energy: -1.147 local terms energy: -107.001432 where: bonds (distance) C4'-P energy: -22.158 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -22.374 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -17.115 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 969 Temperature: 1.200000 Total energy: -331.985672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.985672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.194672 (E_RNA) where: Base-Base interactions energy: -227.061 where: short stacking energy: -91.379 Base-Backbone interact. energy: -0.175 local terms energy: -104.957996 where: bonds (distance) C4'-P energy: -17.882 bonds (distance) P-C4' energy: -21.398 flat angles C4'-P-C4' energy: -26.497 flat angles P-C4'-P energy: -17.417 tors. eta vs tors. theta energy: -21.764 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 969 Temperature: 1.250000 Total energy: -322.293714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.293714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.548637 (E_RNA) where: Base-Base interactions energy: -221.065 where: short stacking energy: -87.768 Base-Backbone interact. energy: 0.593 local terms energy: -102.076875 where: bonds (distance) C4'-P energy: -19.939 bonds (distance) P-C4' energy: -27.748 flat angles C4'-P-C4' energy: -20.840 flat angles P-C4'-P energy: -17.409 tors. eta vs tors. theta energy: -16.140 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 969 Temperature: 1.300000 Total energy: -271.122343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.122343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.808575 (E_RNA) where: Base-Base interactions energy: -188.909 where: short stacking energy: -77.589 Base-Backbone interact. energy: -0.513 local terms energy: -89.959531 where: bonds (distance) C4'-P energy: -21.864 bonds (distance) P-C4' energy: -22.065 flat angles C4'-P-C4' energy: -20.908 flat angles P-C4'-P energy: -9.265 tors. eta vs tors. theta energy: -15.858 Dist. restrs. and SS energy: 7.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 969 Temperature: 1.350000 Total energy: -324.389502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.389502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.482990 (E_RNA) where: Base-Base interactions energy: -230.467 where: short stacking energy: -98.510 Base-Backbone interact. energy: 0.531 local terms energy: -94.547357 where: bonds (distance) C4'-P energy: -16.029 bonds (distance) P-C4' energy: -24.873 flat angles C4'-P-C4' energy: -18.601 flat angles P-C4'-P energy: -13.628 tors. eta vs tors. theta energy: -21.417 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 970 Temperature: 0.900000 Total energy: -392.616064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.616064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.701976 (E_RNA) where: Base-Base interactions energy: -267.431 where: short stacking energy: -118.835 Base-Backbone interact. energy: -0.739 local terms energy: -124.531438 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -27.431 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -23.961 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 970 Temperature: 0.950000 Total energy: -398.824251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.824251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.825636 (E_RNA) where: Base-Base interactions energy: -270.508 where: short stacking energy: -118.972 Base-Backbone interact. energy: -0.075 local terms energy: -128.242387 where: bonds (distance) C4'-P energy: -26.324 bonds (distance) P-C4' energy: -24.942 flat angles C4'-P-C4' energy: -25.678 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -29.157 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 970 Temperature: 1.000000 Total energy: -373.004778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.004778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.104132 (E_RNA) where: Base-Base interactions energy: -256.647 where: short stacking energy: -104.055 Base-Backbone interact. energy: -1.169 local terms energy: -115.287826 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -29.625 flat angles C4'-P-C4' energy: -24.135 flat angles P-C4'-P energy: -14.074 tors. eta vs tors. theta energy: -25.400 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 970 Temperature: 1.050000 Total energy: -401.145329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.145329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.256867 (E_RNA) where: Base-Base interactions energy: -281.311 where: short stacking energy: -121.691 Base-Backbone interact. energy: -2.187 local terms energy: -117.758419 where: bonds (distance) C4'-P energy: -21.777 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -25.073 flat angles P-C4'-P energy: -18.195 tors. eta vs tors. theta energy: -27.441 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 970 Temperature: 1.100000 Total energy: -335.179950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.179950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.470358 (E_RNA) where: Base-Base interactions energy: -232.026 where: short stacking energy: -98.125 Base-Backbone interact. energy: -1.151 local terms energy: -102.292552 where: bonds (distance) C4'-P energy: -23.185 bonds (distance) P-C4' energy: -18.501 flat angles C4'-P-C4' energy: -26.241 flat angles P-C4'-P energy: -11.976 tors. eta vs tors. theta energy: -22.389 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 970 Temperature: 1.150000 Total energy: -359.400847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.400847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.549291 (E_RNA) where: Base-Base interactions energy: -248.153 where: short stacking energy: -100.045 Base-Backbone interact. energy: -0.442 local terms energy: -110.953957 where: bonds (distance) C4'-P energy: -21.096 bonds (distance) P-C4' energy: -23.728 flat angles C4'-P-C4' energy: -25.528 flat angles P-C4'-P energy: -18.860 tors. eta vs tors. theta energy: -21.742 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 970 Temperature: 1.200000 Total energy: -344.197143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.197143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.401748 (E_RNA) where: Base-Base interactions energy: -247.412 where: short stacking energy: -101.313 Base-Backbone interact. energy: -1.413 local terms energy: -95.576165 where: bonds (distance) C4'-P energy: -20.432 bonds (distance) P-C4' energy: -18.539 flat angles C4'-P-C4' energy: -21.995 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: -15.623 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 970 Temperature: 1.250000 Total energy: -317.227783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.227783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.438105 (E_RNA) where: Base-Base interactions energy: -208.300 where: short stacking energy: -80.027 Base-Backbone interact. energy: 1.987 local terms energy: -111.124729 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -27.164 flat angles P-C4'-P energy: -16.885 tors. eta vs tors. theta energy: -15.844 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 970 Temperature: 1.300000 Total energy: -334.486743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.486743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.622981 (E_RNA) where: Base-Base interactions energy: -230.698 where: short stacking energy: -92.604 Base-Backbone interact. energy: -0.815 local terms energy: -103.110056 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -18.444 flat angles P-C4'-P energy: -11.830 tors. eta vs tors. theta energy: -18.682 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 970 Temperature: 1.350000 Total energy: -278.501861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.501861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.779742 (E_RNA) where: Base-Base interactions energy: -198.810 where: short stacking energy: -72.294 Base-Backbone interact. energy: -0.644 local terms energy: -88.325403 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -24.785 flat angles C4'-P-C4' energy: -20.721 flat angles P-C4'-P energy: -13.986 tors. eta vs tors. theta energy: -6.689 Dist. restrs. and SS energy: 9.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 971 Temperature: 0.900000 Total energy: -396.273173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.273173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.378775 (E_RNA) where: Base-Base interactions energy: -266.665 where: short stacking energy: -120.835 Base-Backbone interact. energy: -0.794 local terms energy: -128.919723 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -23.426 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -29.613 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 971 Temperature: 0.950000 Total energy: -392.932370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.932370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.010843 (E_RNA) where: Base-Base interactions energy: -271.221 where: short stacking energy: -115.183 Base-Backbone interact. energy: -1.383 local terms energy: -120.406873 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -20.065 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -28.306 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 971 Temperature: 1.000000 Total energy: -388.977831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.977831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.300160 (E_RNA) where: Base-Base interactions energy: -259.910 where: short stacking energy: -119.033 Base-Backbone interact. energy: -1.676 local terms energy: -127.714374 where: bonds (distance) C4'-P energy: -22.780 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -27.544 flat angles P-C4'-P energy: -16.691 tors. eta vs tors. theta energy: -32.526 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 971 Temperature: 1.050000 Total energy: -404.691699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.691699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.907822 (E_RNA) where: Base-Base interactions energy: -289.208 where: short stacking energy: -121.611 Base-Backbone interact. energy: -2.180 local terms energy: -113.519623 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -17.922 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -27.573 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 971 Temperature: 1.100000 Total energy: -320.500461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.500461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.713014 (E_RNA) where: Base-Base interactions energy: -220.164 where: short stacking energy: -81.420 Base-Backbone interact. energy: -0.615 local terms energy: -100.161563 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -19.747 flat angles C4'-P-C4' energy: -28.000 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -9.196 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 971 Temperature: 1.150000 Total energy: -354.293486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.293486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.597099 (E_RNA) where: Base-Base interactions energy: -250.698 where: short stacking energy: -110.130 Base-Backbone interact. energy: 1.739 local terms energy: -105.638102 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -20.915 flat angles C4'-P-C4' energy: -21.196 flat angles P-C4'-P energy: -15.355 tors. eta vs tors. theta energy: -25.481 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 971 Temperature: 1.200000 Total energy: -368.922386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.922386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.126380 (E_RNA) where: Base-Base interactions energy: -258.330 where: short stacking energy: -105.194 Base-Backbone interact. energy: -0.566 local terms energy: -110.230318 where: bonds (distance) C4'-P energy: -19.458 bonds (distance) P-C4' energy: -25.807 flat angles C4'-P-C4' energy: -21.486 flat angles P-C4'-P energy: -15.694 tors. eta vs tors. theta energy: -27.784 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 971 Temperature: 1.250000 Total energy: -333.825134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.825134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.405426 (E_RNA) where: Base-Base interactions energy: -228.518 where: short stacking energy: -102.559 Base-Backbone interact. energy: -0.339 local terms energy: -105.548917 where: bonds (distance) C4'-P energy: -19.174 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -26.679 flat angles P-C4'-P energy: -9.764 tors. eta vs tors. theta energy: -26.253 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 971 Temperature: 1.300000 Total energy: -320.398713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.398713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.722058 (E_RNA) where: Base-Base interactions energy: -230.608 where: short stacking energy: -85.968 Base-Backbone interact. energy: 2.042 local terms energy: -92.156740 where: bonds (distance) C4'-P energy: -16.670 bonds (distance) P-C4' energy: -23.540 flat angles C4'-P-C4' energy: -20.420 flat angles P-C4'-P energy: -15.216 tors. eta vs tors. theta energy: -16.311 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 971 Temperature: 1.350000 Total energy: -255.301416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.301416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.933612 (E_RNA) where: Base-Base interactions energy: -176.618 where: short stacking energy: -64.340 Base-Backbone interact. energy: -0.892 local terms energy: -93.424079 where: bonds (distance) C4'-P energy: -24.170 bonds (distance) P-C4' energy: -29.731 flat angles C4'-P-C4' energy: -12.235 flat angles P-C4'-P energy: -16.282 tors. eta vs tors. theta energy: -11.006 Dist. restrs. and SS energy: 15.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 972 Temperature: 0.900000 Total energy: -392.227711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.227711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.363913 (E_RNA) where: Base-Base interactions energy: -274.568 where: short stacking energy: -110.533 Base-Backbone interact. energy: -1.545 local terms energy: -116.251277 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -19.656 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -26.150 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 972 Temperature: 0.950000 Total energy: -379.819695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.819695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.908614 (E_RNA) where: Base-Base interactions energy: -259.248 where: short stacking energy: -109.244 Base-Backbone interact. energy: -0.242 local terms energy: -120.418946 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -24.945 flat angles C4'-P-C4' energy: -26.756 flat angles P-C4'-P energy: -17.915 tors. eta vs tors. theta energy: -26.347 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 972 Temperature: 1.000000 Total energy: -397.345812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.345812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.496183 (E_RNA) where: Base-Base interactions energy: -265.150 where: short stacking energy: -116.617 Base-Backbone interact. energy: -1.582 local terms energy: -130.763387 where: bonds (distance) C4'-P energy: -25.351 bonds (distance) P-C4' energy: -31.483 flat angles C4'-P-C4' energy: -26.606 flat angles P-C4'-P energy: -16.693 tors. eta vs tors. theta energy: -30.632 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 972 Temperature: 1.050000 Total energy: -382.574539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.574539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.655485 (E_RNA) where: Base-Base interactions energy: -277.803 where: short stacking energy: -111.470 Base-Backbone interact. energy: -2.610 local terms energy: -102.242686 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -15.372 flat angles P-C4'-P energy: -16.837 tors. eta vs tors. theta energy: -20.839 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 972 Temperature: 1.100000 Total energy: -373.625667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.625667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.864779 (E_RNA) where: Base-Base interactions energy: -258.668 where: short stacking energy: -114.580 Base-Backbone interact. energy: -0.148 local terms energy: -115.048747 where: bonds (distance) C4'-P energy: -26.105 bonds (distance) P-C4' energy: -27.346 flat angles C4'-P-C4' energy: -19.154 flat angles P-C4'-P energy: -13.572 tors. eta vs tors. theta energy: -28.872 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 972 Temperature: 1.150000 Total energy: -329.067040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.067040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.433735 (E_RNA) where: Base-Base interactions energy: -228.397 where: short stacking energy: -91.487 Base-Backbone interact. energy: -0.764 local terms energy: -100.273003 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -20.654 flat angles P-C4'-P energy: -17.135 tors. eta vs tors. theta energy: -17.113 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 972 Temperature: 1.200000 Total energy: -362.844726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.844726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.343816 (E_RNA) where: Base-Base interactions energy: -249.406 where: short stacking energy: -106.160 Base-Backbone interact. energy: -0.260 local terms energy: -113.833185 where: bonds (distance) C4'-P energy: -19.645 bonds (distance) P-C4' energy: -28.504 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -15.710 tors. eta vs tors. theta energy: -21.712 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 972 Temperature: 1.250000 Total energy: -322.455892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.455892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.850260 (E_RNA) where: Base-Base interactions energy: -219.728 where: short stacking energy: -88.835 Base-Backbone interact. energy: 1.507 local terms energy: -104.629064 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -32.402 flat angles C4'-P-C4' energy: -20.951 flat angles P-C4'-P energy: -11.639 tors. eta vs tors. theta energy: -18.797 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 972 Temperature: 1.300000 Total energy: -286.148153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.148153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.634809 (E_RNA) where: Base-Base interactions energy: -200.455 where: short stacking energy: -75.312 Base-Backbone interact. energy: -0.614 local terms energy: -90.566213 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -20.242 flat angles C4'-P-C4' energy: -22.722 flat angles P-C4'-P energy: -13.246 tors. eta vs tors. theta energy: -11.503 Dist. restrs. and SS energy: 5.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 972 Temperature: 1.350000 Total energy: -306.020471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.020471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.104232 (E_RNA) where: Base-Base interactions energy: -221.806 where: short stacking energy: -81.071 Base-Backbone interact. energy: 1.808 local terms energy: -86.106773 where: bonds (distance) C4'-P energy: -16.761 bonds (distance) P-C4' energy: -21.538 flat angles C4'-P-C4' energy: -20.584 flat angles P-C4'-P energy: -17.000 tors. eta vs tors. theta energy: -10.225 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 973 Temperature: 0.900000 Total energy: -399.975551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.975551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.042510 (E_RNA) where: Base-Base interactions energy: -280.598 where: short stacking energy: -110.508 Base-Backbone interact. energy: -1.551 local terms energy: -117.929155 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -25.515 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -25.827 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 973 Temperature: 0.950000 Total energy: -379.405007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.405007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.528114 (E_RNA) where: Base-Base interactions energy: -261.924 where: short stacking energy: -120.152 Base-Backbone interact. energy: 1.050 local terms energy: -118.653961 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -22.404 flat angles C4'-P-C4' energy: -24.552 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -28.849 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 973 Temperature: 1.000000 Total energy: -374.555084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.555084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.711040 (E_RNA) where: Base-Base interactions energy: -257.194 where: short stacking energy: -116.621 Base-Backbone interact. energy: 2.582 local terms energy: -120.099073 where: bonds (distance) C4'-P energy: -25.458 bonds (distance) P-C4' energy: -19.341 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -25.500 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 973 Temperature: 1.050000 Total energy: -385.785836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.785836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.897288 (E_RNA) where: Base-Base interactions energy: -263.812 where: short stacking energy: -110.625 Base-Backbone interact. energy: -0.186 local terms energy: -121.899004 where: bonds (distance) C4'-P energy: -20.552 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -27.425 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -28.302 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 973 Temperature: 1.100000 Total energy: -380.134849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.134849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.668946 (E_RNA) where: Base-Base interactions energy: -281.052 where: short stacking energy: -114.334 Base-Backbone interact. energy: -2.221 local terms energy: -97.396433 where: bonds (distance) C4'-P energy: -17.006 bonds (distance) P-C4' energy: -23.825 flat angles C4'-P-C4' energy: -24.760 flat angles P-C4'-P energy: -9.077 tors. eta vs tors. theta energy: -22.728 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 973 Temperature: 1.150000 Total energy: -336.992919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.992919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.481903 (E_RNA) where: Base-Base interactions energy: -232.539 where: short stacking energy: -100.576 Base-Backbone interact. energy: -0.811 local terms energy: -104.132623 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -19.126 flat angles C4'-P-C4' energy: -25.811 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -16.938 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 973 Temperature: 1.200000 Total energy: -320.872952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.872952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.317292 (E_RNA) where: Base-Base interactions energy: -213.487 where: short stacking energy: -81.707 Base-Backbone interact. energy: -0.391 local terms energy: -107.440144 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -23.328 flat angles P-C4'-P energy: -12.602 tors. eta vs tors. theta energy: -21.422 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 973 Temperature: 1.250000 Total energy: -306.375339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.375339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.178864 (E_RNA) where: Base-Base interactions energy: -217.256 where: short stacking energy: -98.054 Base-Backbone interact. energy: 1.052 local terms energy: -96.975119 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -10.884 flat angles C4'-P-C4' energy: -28.753 flat angles P-C4'-P energy: -15.574 tors. eta vs tors. theta energy: -19.335 Dist. restrs. and SS energy: 6.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 973 Temperature: 1.300000 Total energy: -337.858141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.858141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.938742 (E_RNA) where: Base-Base interactions energy: -222.637 where: short stacking energy: -90.846 Base-Backbone interact. energy: -1.002 local terms energy: -114.300292 where: bonds (distance) C4'-P energy: -20.238 bonds (distance) P-C4' energy: -23.702 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -17.251 tors. eta vs tors. theta energy: -21.487 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 973 Temperature: 1.350000 Total energy: -301.281870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.281870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.383666 (E_RNA) where: Base-Base interactions energy: -204.766 where: short stacking energy: -80.485 Base-Backbone interact. energy: 0.499 local terms energy: -97.116411 where: bonds (distance) C4'-P energy: -24.340 bonds (distance) P-C4' energy: -24.616 flat angles C4'-P-C4' energy: -21.138 flat angles P-C4'-P energy: -16.240 tors. eta vs tors. theta energy: -10.782 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 974 Temperature: 0.900000 Total energy: -412.739047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.739047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.039863 (E_RNA) where: Base-Base interactions energy: -285.518 where: short stacking energy: -117.138 Base-Backbone interact. energy: -1.702 local terms energy: -125.819557 where: bonds (distance) C4'-P energy: -23.376 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -17.224 tors. eta vs tors. theta energy: -28.781 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 974 Temperature: 0.950000 Total energy: -382.802100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.802100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.972621 (E_RNA) where: Base-Base interactions energy: -259.116 where: short stacking energy: -109.304 Base-Backbone interact. energy: -2.005 local terms energy: -121.877376 where: bonds (distance) C4'-P energy: -28.240 bonds (distance) P-C4' energy: -24.883 flat angles C4'-P-C4' energy: -25.778 flat angles P-C4'-P energy: -18.547 tors. eta vs tors. theta energy: -24.429 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 974 Temperature: 1.000000 Total energy: -369.421501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.421501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.597025 (E_RNA) where: Base-Base interactions energy: -260.856 where: short stacking energy: -112.857 Base-Backbone interact. energy: -1.018 local terms energy: -107.722953 where: bonds (distance) C4'-P energy: -12.808 bonds (distance) P-C4' energy: -26.387 flat angles C4'-P-C4' energy: -25.099 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -25.282 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 974 Temperature: 1.050000 Total energy: -376.207604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.207604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.255699 (E_RNA) where: Base-Base interactions energy: -263.118 where: short stacking energy: -113.931 Base-Backbone interact. energy: -1.530 local terms energy: -111.607275 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -21.061 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -24.328 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 974 Temperature: 1.100000 Total energy: -378.807329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.807329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.876283 (E_RNA) where: Base-Base interactions energy: -272.808 where: short stacking energy: -106.680 Base-Backbone interact. energy: -1.933 local terms energy: -104.135093 where: bonds (distance) C4'-P energy: -22.540 bonds (distance) P-C4' energy: -21.544 flat angles C4'-P-C4' energy: -25.817 flat angles P-C4'-P energy: -14.613 tors. eta vs tors. theta energy: -19.621 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 974 Temperature: 1.150000 Total energy: -329.459876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.459876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.253391 (E_RNA) where: Base-Base interactions energy: -223.854 where: short stacking energy: -95.381 Base-Backbone interact. energy: 1.405 local terms energy: -108.804300 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -22.752 flat angles P-C4'-P energy: -15.779 tors. eta vs tors. theta energy: -20.925 Dist. restrs. and SS energy: 1.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 974 Temperature: 1.200000 Total energy: -300.033410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.033410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.226421 (E_RNA) where: Base-Base interactions energy: -207.057 where: short stacking energy: -92.404 Base-Backbone interact. energy: -0.692 local terms energy: -98.476987 where: bonds (distance) C4'-P energy: -17.725 bonds (distance) P-C4' energy: -23.375 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -12.608 tors. eta vs tors. theta energy: -16.597 Dist. restrs. and SS energy: 6.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 974 Temperature: 1.250000 Total energy: -326.173016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.173016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.495206 (E_RNA) where: Base-Base interactions energy: -234.233 where: short stacking energy: -92.154 Base-Backbone interact. energy: -1.112 local terms energy: -91.150464 where: bonds (distance) C4'-P energy: -25.219 bonds (distance) P-C4' energy: -18.507 flat angles C4'-P-C4' energy: -24.610 flat angles P-C4'-P energy: -7.264 tors. eta vs tors. theta energy: -15.551 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 974 Temperature: 1.300000 Total energy: -320.872163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.872163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.931540 (E_RNA) where: Base-Base interactions energy: -223.846 where: short stacking energy: -85.033 Base-Backbone interact. energy: -0.188 local terms energy: -96.897714 where: bonds (distance) C4'-P energy: -22.166 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -21.704 flat angles P-C4'-P energy: -14.664 tors. eta vs tors. theta energy: -16.217 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 974 Temperature: 1.350000 Total energy: -302.491291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.491291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.578032 (E_RNA) where: Base-Base interactions energy: -217.706 where: short stacking energy: -79.531 Base-Backbone interact. energy: -0.101 local terms energy: -84.770477 where: bonds (distance) C4'-P energy: -17.521 bonds (distance) P-C4' energy: -11.538 flat angles C4'-P-C4' energy: -24.646 flat angles P-C4'-P energy: -17.001 tors. eta vs tors. theta energy: -14.063 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 975 Temperature: 0.900000 Total energy: -406.954962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.954962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.363396 (E_RNA) where: Base-Base interactions energy: -275.321 where: short stacking energy: -105.603 Base-Backbone interact. energy: -1.694 local terms energy: -130.348638 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -23.874 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -29.114 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 975 Temperature: 0.950000 Total energy: -393.064590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.064590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.147790 (E_RNA) where: Base-Base interactions energy: -270.933 where: short stacking energy: -118.303 Base-Backbone interact. energy: -0.837 local terms energy: -121.895626 where: bonds (distance) C4'-P energy: -25.098 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -24.082 flat angles P-C4'-P energy: -16.180 tors. eta vs tors. theta energy: -28.550 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 975 Temperature: 1.000000 Total energy: -369.546980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.546980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.697976 (E_RNA) where: Base-Base interactions energy: -255.584 where: short stacking energy: -110.946 Base-Backbone interact. energy: -0.445 local terms energy: -113.669111 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -26.344 flat angles P-C4'-P energy: -15.158 tors. eta vs tors. theta energy: -24.593 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 975 Temperature: 1.050000 Total energy: -377.587422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.587422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.746853 (E_RNA) where: Base-Base interactions energy: -265.624 where: short stacking energy: -94.280 Base-Backbone interact. energy: -1.899 local terms energy: -110.223843 where: bonds (distance) C4'-P energy: -18.672 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -24.475 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -21.685 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 975 Temperature: 1.100000 Total energy: -380.042851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.042851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.068834 (E_RNA) where: Base-Base interactions energy: -269.735 where: short stacking energy: -111.288 Base-Backbone interact. energy: -2.013 local terms energy: -108.321571 where: bonds (distance) C4'-P energy: -16.597 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -21.936 flat angles P-C4'-P energy: -16.699 tors. eta vs tors. theta energy: -27.950 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 975 Temperature: 1.150000 Total energy: -341.305111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.305111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.380202 (E_RNA) where: Base-Base interactions energy: -239.178 where: short stacking energy: -89.140 Base-Backbone interact. energy: 0.688 local terms energy: -102.890660 where: bonds (distance) C4'-P energy: -18.891 bonds (distance) P-C4' energy: -21.550 flat angles C4'-P-C4' energy: -24.239 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -16.654 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 975 Temperature: 1.200000 Total energy: -308.283446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.283446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.693361 (E_RNA) where: Base-Base interactions energy: -215.009 where: short stacking energy: -90.405 Base-Backbone interact. energy: 0.547 local terms energy: -99.231393 where: bonds (distance) C4'-P energy: -22.717 bonds (distance) P-C4' energy: -14.232 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -11.575 tors. eta vs tors. theta energy: -22.807 Dist. restrs. and SS energy: 5.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 975 Temperature: 1.250000 Total energy: -316.758780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.758780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.132812 (E_RNA) where: Base-Base interactions energy: -226.157 where: short stacking energy: -86.017 Base-Backbone interact. energy: -0.439 local terms energy: -90.536956 where: bonds (distance) C4'-P energy: -20.360 bonds (distance) P-C4' energy: -21.660 flat angles C4'-P-C4' energy: -21.716 flat angles P-C4'-P energy: -14.030 tors. eta vs tors. theta energy: -12.771 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 975 Temperature: 1.300000 Total energy: -324.145849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.145849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.256597 (E_RNA) where: Base-Base interactions energy: -232.638 where: short stacking energy: -86.928 Base-Backbone interact. energy: -0.719 local terms energy: -90.899797 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -12.042 flat angles C4'-P-C4' energy: -23.481 flat angles P-C4'-P energy: -13.623 tors. eta vs tors. theta energy: -20.185 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 975 Temperature: 1.350000 Total energy: -311.087039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.087039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.373897 (E_RNA) where: Base-Base interactions energy: -210.502 where: short stacking energy: -83.054 Base-Backbone interact. energy: 0.665 local terms energy: -101.537238 where: bonds (distance) C4'-P energy: -20.875 bonds (distance) P-C4' energy: -24.394 flat angles C4'-P-C4' energy: -25.066 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -13.222 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 976 Temperature: 0.900000 Total energy: -400.281437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.281437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.478312 (E_RNA) where: Base-Base interactions energy: -283.633 where: short stacking energy: -119.207 Base-Backbone interact. energy: -2.897 local terms energy: -113.948005 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -23.113 flat angles P-C4'-P energy: -12.912 tors. eta vs tors. theta energy: -26.399 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 976 Temperature: 0.950000 Total energy: -381.005595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.005595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.191350 (E_RNA) where: Base-Base interactions energy: -268.489 where: short stacking energy: -113.251 Base-Backbone interact. energy: -0.614 local terms energy: -112.088385 where: bonds (distance) C4'-P energy: -16.358 bonds (distance) P-C4' energy: -30.630 flat angles C4'-P-C4' energy: -20.833 flat angles P-C4'-P energy: -18.444 tors. eta vs tors. theta energy: -25.824 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 976 Temperature: 1.000000 Total energy: -390.711576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.711576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.822412 (E_RNA) where: Base-Base interactions energy: -280.491 where: short stacking energy: -110.765 Base-Backbone interact. energy: -1.991 local terms energy: -108.339932 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -21.669 flat angles C4'-P-C4' energy: -15.165 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -26.479 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 976 Temperature: 1.050000 Total energy: -371.235832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.235832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.299659 (E_RNA) where: Base-Base interactions energy: -247.393 where: short stacking energy: -100.650 Base-Backbone interact. energy: -0.628 local terms energy: -123.278267 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -23.747 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 976 Temperature: 1.100000 Total energy: -377.113617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.113617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.196710 (E_RNA) where: Base-Base interactions energy: -255.792 where: short stacking energy: -101.147 Base-Backbone interact. energy: -1.135 local terms energy: -120.269831 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -24.958 flat angles P-C4'-P energy: -17.372 tors. eta vs tors. theta energy: -28.193 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 976 Temperature: 1.150000 Total energy: -331.134823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.134823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.272728 (E_RNA) where: Base-Base interactions energy: -228.977 where: short stacking energy: -89.423 Base-Backbone interact. energy: -1.046 local terms energy: -101.249493 where: bonds (distance) C4'-P energy: -22.626 bonds (distance) P-C4' energy: -23.614 flat angles C4'-P-C4' energy: -24.784 flat angles P-C4'-P energy: -10.089 tors. eta vs tors. theta energy: -20.137 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 976 Temperature: 1.200000 Total energy: -317.316808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.316808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.497461 (E_RNA) where: Base-Base interactions energy: -219.965 where: short stacking energy: -89.301 Base-Backbone interact. energy: -0.350 local terms energy: -97.182311 where: bonds (distance) C4'-P energy: -19.260 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -24.014 flat angles P-C4'-P energy: -10.020 tors. eta vs tors. theta energy: -17.802 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 976 Temperature: 1.250000 Total energy: -291.633540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.633540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.957529 (E_RNA) where: Base-Base interactions energy: -202.947 where: short stacking energy: -73.400 Base-Backbone interact. energy: -0.283 local terms energy: -98.334529 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -22.195 flat angles P-C4'-P energy: -15.514 tors. eta vs tors. theta energy: -13.817 Dist. restrs. and SS energy: 9.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.607 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 976 Temperature: 1.300000 Total energy: -323.340688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.340688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.474774 (E_RNA) where: Base-Base interactions energy: -229.424 where: short stacking energy: -91.176 Base-Backbone interact. energy: -0.816 local terms energy: -93.234586 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -16.501 flat angles C4'-P-C4' energy: -24.960 flat angles P-C4'-P energy: -10.097 tors. eta vs tors. theta energy: -17.350 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 976 Temperature: 1.350000 Total energy: -300.197814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.197814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.670827 (E_RNA) where: Base-Base interactions energy: -215.676 where: short stacking energy: -78.810 Base-Backbone interact. energy: -0.297 local terms energy: -84.698658 where: bonds (distance) C4'-P energy: -23.988 bonds (distance) P-C4' energy: -10.536 flat angles C4'-P-C4' energy: -18.449 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -10.696 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 977 Temperature: 0.900000 Total energy: -402.938518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.938518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.969858 (E_RNA) where: Base-Base interactions energy: -283.688 where: short stacking energy: -109.736 Base-Backbone interact. energy: -1.505 local terms energy: -117.777739 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -23.346 flat angles P-C4'-P energy: -15.278 tors. eta vs tors. theta energy: -26.118 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 977 Temperature: 0.950000 Total energy: -378.321488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.321488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.436104 (E_RNA) where: Base-Base interactions energy: -269.461 where: short stacking energy: -114.247 Base-Backbone interact. energy: -1.124 local terms energy: -107.850678 where: bonds (distance) C4'-P energy: -21.180 bonds (distance) P-C4' energy: -20.659 flat angles C4'-P-C4' energy: -25.295 flat angles P-C4'-P energy: -15.913 tors. eta vs tors. theta energy: -24.803 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 977 Temperature: 1.000000 Total energy: -397.409058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.409058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.448338 (E_RNA) where: Base-Base interactions energy: -284.864 where: short stacking energy: -109.437 Base-Backbone interact. energy: -1.174 local terms energy: -111.410749 where: bonds (distance) C4'-P energy: -19.065 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -28.506 flat angles P-C4'-P energy: -14.465 tors. eta vs tors. theta energy: -24.749 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 977 Temperature: 1.050000 Total energy: -383.974382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.974382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.069071 (E_RNA) where: Base-Base interactions energy: -261.875 where: short stacking energy: -112.881 Base-Backbone interact. energy: 0.121 local terms energy: -122.315073 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -26.006 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -26.149 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 977 Temperature: 1.100000 Total energy: -390.069230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.069230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.278446 (E_RNA) where: Base-Base interactions energy: -268.045 where: short stacking energy: -119.479 Base-Backbone interact. energy: -0.907 local terms energy: -121.326914 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -18.070 tors. eta vs tors. theta energy: -29.701 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 977 Temperature: 1.150000 Total energy: -342.473350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.473350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.614692 (E_RNA) where: Base-Base interactions energy: -233.486 where: short stacking energy: -101.083 Base-Backbone interact. energy: -0.486 local terms energy: -108.643484 where: bonds (distance) C4'-P energy: -16.528 bonds (distance) P-C4' energy: -23.843 flat angles C4'-P-C4' energy: -25.493 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: -24.442 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 977 Temperature: 1.200000 Total energy: -323.796651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.796651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.002993 (E_RNA) where: Base-Base interactions energy: -227.200 where: short stacking energy: -86.849 Base-Backbone interact. energy: -0.872 local terms energy: -95.931081 where: bonds (distance) C4'-P energy: -15.647 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -20.338 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -19.655 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 977 Temperature: 1.250000 Total energy: -305.584013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.584013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.729241 (E_RNA) where: Base-Base interactions energy: -212.871 where: short stacking energy: -87.899 Base-Backbone interact. energy: -1.414 local terms energy: -91.444557 where: bonds (distance) C4'-P energy: -17.085 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -23.967 flat angles P-C4'-P energy: -5.922 tors. eta vs tors. theta energy: -21.082 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 977 Temperature: 1.300000 Total energy: -290.737420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.737420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.237058 (E_RNA) where: Base-Base interactions energy: -196.187 where: short stacking energy: -81.271 Base-Backbone interact. energy: -1.398 local terms energy: -101.957300 where: bonds (distance) C4'-P energy: -21.715 bonds (distance) P-C4' energy: -24.137 flat angles C4'-P-C4' energy: -20.240 flat angles P-C4'-P energy: -17.659 tors. eta vs tors. theta energy: -18.207 Dist. restrs. and SS energy: 8.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 977 Temperature: 1.350000 Total energy: -295.787034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.787034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.303014 (E_RNA) where: Base-Base interactions energy: -210.468 where: short stacking energy: -77.896 Base-Backbone interact. energy: -0.703 local terms energy: -85.162218 where: bonds (distance) C4'-P energy: -19.129 bonds (distance) P-C4' energy: -18.763 flat angles C4'-P-C4' energy: -24.081 flat angles P-C4'-P energy: -13.862 tors. eta vs tors. theta energy: -9.328 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 978 Temperature: 0.900000 Total energy: -400.289314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.289314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.396005 (E_RNA) where: Base-Base interactions energy: -277.184 where: short stacking energy: -110.252 Base-Backbone interact. energy: 0.902 local terms energy: -124.114475 where: bonds (distance) C4'-P energy: -27.281 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -21.115 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -26.153 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 978 Temperature: 0.950000 Total energy: -397.361644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.361644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.501520 (E_RNA) where: Base-Base interactions energy: -267.262 where: short stacking energy: -114.071 Base-Backbone interact. energy: -2.047 local terms energy: -128.192627 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -30.707 flat angles C4'-P-C4' energy: -26.681 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -23.952 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 978 Temperature: 1.000000 Total energy: -350.409449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.409449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.413234 (E_RNA) where: Base-Base interactions energy: -239.602 where: short stacking energy: -99.733 Base-Backbone interact. energy: -0.833 local terms energy: -109.977777 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -19.460 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: -22.372 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 978 Temperature: 1.050000 Total energy: -384.998145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.998145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.023158 (E_RNA) where: Base-Base interactions energy: -274.072 where: short stacking energy: -112.510 Base-Backbone interact. energy: -1.828 local terms energy: -109.122476 where: bonds (distance) C4'-P energy: -19.047 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -23.713 flat angles P-C4'-P energy: -12.542 tors. eta vs tors. theta energy: -30.470 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 978 Temperature: 1.100000 Total energy: -372.947280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.947280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.063934 (E_RNA) where: Base-Base interactions energy: -263.806 where: short stacking energy: -109.454 Base-Backbone interact. energy: -2.183 local terms energy: -107.075281 where: bonds (distance) C4'-P energy: -20.193 bonds (distance) P-C4' energy: -18.134 flat angles C4'-P-C4' energy: -23.246 flat angles P-C4'-P energy: -17.899 tors. eta vs tors. theta energy: -27.604 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 978 Temperature: 1.150000 Total energy: -350.461452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.461452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.630221 (E_RNA) where: Base-Base interactions energy: -245.198 where: short stacking energy: -102.535 Base-Backbone interact. energy: -0.788 local terms energy: -105.451077 where: bonds (distance) C4'-P energy: -21.107 bonds (distance) P-C4' energy: -21.917 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -12.391 tors. eta vs tors. theta energy: -21.946 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.807 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 978 Temperature: 1.200000 Total energy: -323.134754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.134754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.242275 (E_RNA) where: Base-Base interactions energy: -231.710 where: short stacking energy: -92.523 Base-Backbone interact. energy: -0.231 local terms energy: -91.301152 where: bonds (distance) C4'-P energy: -19.843 bonds (distance) P-C4' energy: -11.845 flat angles C4'-P-C4' energy: -24.238 flat angles P-C4'-P energy: -18.252 tors. eta vs tors. theta energy: -17.123 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 978 Temperature: 1.250000 Total energy: -314.875279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.875279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.973614 (E_RNA) where: Base-Base interactions energy: -226.348 where: short stacking energy: -80.822 Base-Backbone interact. energy: 0.354 local terms energy: -88.980015 where: bonds (distance) C4'-P energy: -16.963 bonds (distance) P-C4' energy: -15.292 flat angles C4'-P-C4' energy: -26.500 flat angles P-C4'-P energy: -10.203 tors. eta vs tors. theta energy: -20.022 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 978 Temperature: 1.300000 Total energy: -320.077010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.077010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.411527 (E_RNA) where: Base-Base interactions energy: -219.300 where: short stacking energy: -86.757 Base-Backbone interact. energy: -0.448 local terms energy: -101.565416 where: bonds (distance) C4'-P energy: -18.437 bonds (distance) P-C4' energy: -20.221 flat angles C4'-P-C4' energy: -25.996 flat angles P-C4'-P energy: -17.270 tors. eta vs tors. theta energy: -19.641 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.902 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 978 Temperature: 1.350000 Total energy: -280.923742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.923742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.256014 (E_RNA) where: Base-Base interactions energy: -192.548 where: short stacking energy: -79.172 Base-Backbone interact. energy: 0.607 local terms energy: -96.315401 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -29.334 flat angles C4'-P-C4' energy: -17.375 flat angles P-C4'-P energy: -10.187 tors. eta vs tors. theta energy: -15.643 Dist. restrs. and SS energy: 7.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 979 Temperature: 0.900000 Total energy: -403.574913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.574913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.634915 (E_RNA) where: Base-Base interactions energy: -287.597 where: short stacking energy: -111.442 Base-Backbone interact. energy: -1.764 local terms energy: -114.273725 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -25.850 flat angles P-C4'-P energy: -13.988 tors. eta vs tors. theta energy: -23.913 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 979 Temperature: 0.950000 Total energy: -399.040720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.040720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.084628 (E_RNA) where: Base-Base interactions energy: -278.737 where: short stacking energy: -112.301 Base-Backbone interact. energy: -0.955 local terms energy: -119.392318 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -20.776 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -28.738 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 979 Temperature: 1.000000 Total energy: -355.900861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.900861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.430589 (E_RNA) where: Base-Base interactions energy: -236.033 where: short stacking energy: -92.746 Base-Backbone interact. energy: -0.609 local terms energy: -119.788789 where: bonds (distance) C4'-P energy: -25.318 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -20.334 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 979 Temperature: 1.050000 Total energy: -383.821789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.821789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.886507 (E_RNA) where: Base-Base interactions energy: -277.236 where: short stacking energy: -112.528 Base-Backbone interact. energy: -1.500 local terms energy: -105.150517 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -21.604 flat angles C4'-P-C4' energy: -21.677 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -21.301 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 979 Temperature: 1.100000 Total energy: -372.684814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.684814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.835701 (E_RNA) where: Base-Base interactions energy: -262.826 where: short stacking energy: -103.108 Base-Backbone interact. energy: -1.371 local terms energy: -108.638901 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -21.632 flat angles C4'-P-C4' energy: -22.534 flat angles P-C4'-P energy: -16.333 tors. eta vs tors. theta energy: -26.573 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 979 Temperature: 1.150000 Total energy: -319.417325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.417325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.511019 (E_RNA) where: Base-Base interactions energy: -226.941 where: short stacking energy: -87.678 Base-Backbone interact. energy: -0.141 local terms energy: -92.429234 where: bonds (distance) C4'-P energy: -20.713 bonds (distance) P-C4' energy: -21.769 flat angles C4'-P-C4' energy: -17.221 flat angles P-C4'-P energy: -15.327 tors. eta vs tors. theta energy: -17.399 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 979 Temperature: 1.200000 Total energy: -325.835673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.835673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.864790 (E_RNA) where: Base-Base interactions energy: -227.922 where: short stacking energy: -86.529 Base-Backbone interact. energy: -0.432 local terms energy: -97.510997 where: bonds (distance) C4'-P energy: -16.297 bonds (distance) P-C4' energy: -19.132 flat angles C4'-P-C4' energy: -23.738 flat angles P-C4'-P energy: -15.668 tors. eta vs tors. theta energy: -22.675 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 979 Temperature: 1.250000 Total energy: -327.445815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.445815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.662735 (E_RNA) where: Base-Base interactions energy: -239.799 where: short stacking energy: -102.946 Base-Backbone interact. energy: 0.500 local terms energy: -88.363696 where: bonds (distance) C4'-P energy: -14.259 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -21.428 flat angles P-C4'-P energy: -11.763 tors. eta vs tors. theta energy: -17.659 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 979 Temperature: 1.300000 Total energy: -318.205068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.205068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.464384 (E_RNA) where: Base-Base interactions energy: -223.419 where: short stacking energy: -82.594 Base-Backbone interact. energy: 1.233 local terms energy: -96.277797 where: bonds (distance) C4'-P energy: -16.288 bonds (distance) P-C4' energy: -18.065 flat angles C4'-P-C4' energy: -24.424 flat angles P-C4'-P energy: -15.485 tors. eta vs tors. theta energy: -22.016 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 979 Temperature: 1.350000 Total energy: -292.759450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.759450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.999819 (E_RNA) where: Base-Base interactions energy: -209.757 where: short stacking energy: -93.212 Base-Backbone interact. energy: 1.931 local terms energy: -93.174683 where: bonds (distance) C4'-P energy: -21.661 bonds (distance) P-C4' energy: -17.197 flat angles C4'-P-C4' energy: -20.017 flat angles P-C4'-P energy: -12.753 tors. eta vs tors. theta energy: -21.548 Dist. restrs. and SS energy: 8.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 980 Temperature: 0.900000 Total energy: -391.788180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.788180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.941882 (E_RNA) where: Base-Base interactions energy: -267.469 where: short stacking energy: -112.821 Base-Backbone interact. energy: -1.444 local terms energy: -123.028668 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -24.597 flat angles P-C4'-P energy: -17.129 tors. eta vs tors. theta energy: -28.882 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 980 Temperature: 0.950000 Total energy: -413.459356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.459356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.459356 (E_RNA) where: Base-Base interactions energy: -283.838 where: short stacking energy: -114.442 Base-Backbone interact. energy: -2.191 local terms energy: -127.429612 where: bonds (distance) C4'-P energy: -26.444 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -27.586 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -27.932 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 980 Temperature: 1.000000 Total energy: -396.048589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.048589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.055839 (E_RNA) where: Base-Base interactions energy: -279.371 where: short stacking energy: -112.516 Base-Backbone interact. energy: -0.885 local terms energy: -115.799102 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -24.492 flat angles P-C4'-P energy: -14.593 tors. eta vs tors. theta energy: -27.052 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 980 Temperature: 1.050000 Total energy: -362.617119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.617119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.634396 (E_RNA) where: Base-Base interactions energy: -252.466 where: short stacking energy: -105.244 Base-Backbone interact. energy: -0.429 local terms energy: -109.739242 where: bonds (distance) C4'-P energy: -21.512 bonds (distance) P-C4' energy: -23.363 flat angles C4'-P-C4' energy: -22.497 flat angles P-C4'-P energy: -15.221 tors. eta vs tors. theta energy: -27.147 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 980 Temperature: 1.100000 Total energy: -371.002094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.002094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.076646 (E_RNA) where: Base-Base interactions energy: -264.276 where: short stacking energy: -111.715 Base-Backbone interact. energy: -0.718 local terms energy: -106.082581 where: bonds (distance) C4'-P energy: -21.205 bonds (distance) P-C4' energy: -19.917 flat angles C4'-P-C4' energy: -24.074 flat angles P-C4'-P energy: -16.206 tors. eta vs tors. theta energy: -24.681 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 980 Temperature: 1.150000 Total energy: -343.357737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.357737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.637378 (E_RNA) where: Base-Base interactions energy: -235.062 where: short stacking energy: -106.793 Base-Backbone interact. energy: -1.098 local terms energy: -107.807808 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -23.124 flat angles C4'-P-C4' energy: -23.490 flat angles P-C4'-P energy: -17.875 tors. eta vs tors. theta energy: -18.548 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 980 Temperature: 1.200000 Total energy: -328.728536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.728536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.991573 (E_RNA) where: Base-Base interactions energy: -231.861 where: short stacking energy: -88.564 Base-Backbone interact. energy: -1.137 local terms energy: -95.993510 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -18.348 flat angles C4'-P-C4' energy: -24.714 flat angles P-C4'-P energy: -16.300 tors. eta vs tors. theta energy: -15.320 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 980 Temperature: 1.250000 Total energy: -308.609743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.609743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.767896 (E_RNA) where: Base-Base interactions energy: -218.411 where: short stacking energy: -80.857 Base-Backbone interact. energy: -1.032 local terms energy: -89.740367 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -20.947 flat angles C4'-P-C4' energy: -19.798 flat angles P-C4'-P energy: -13.759 tors. eta vs tors. theta energy: -12.836 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 980 Temperature: 1.300000 Total energy: -323.841091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.841091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.248447 (E_RNA) where: Base-Base interactions energy: -226.561 where: short stacking energy: -84.349 Base-Backbone interact. energy: -0.168 local terms energy: -97.519071 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -17.147 flat angles P-C4'-P energy: -14.370 tors. eta vs tors. theta energy: -14.834 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 980 Temperature: 1.350000 Total energy: -283.187465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.187465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.229691 (E_RNA) where: Base-Base interactions energy: -198.548 where: short stacking energy: -75.673 Base-Backbone interact. energy: -0.933 local terms energy: -91.748609 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -21.376 flat angles P-C4'-P energy: -12.206 tors. eta vs tors. theta energy: -11.678 Dist. restrs. and SS energy: 8.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 981 Temperature: 0.900000 Total energy: -396.851914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.851914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.886186 (E_RNA) where: Base-Base interactions energy: -274.583 where: short stacking energy: -123.987 Base-Backbone interact. energy: -1.765 local terms energy: -120.537967 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -26.243 flat angles C4'-P-C4' energy: -26.294 flat angles P-C4'-P energy: -10.415 tors. eta vs tors. theta energy: -31.010 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 981 Temperature: 0.950000 Total energy: -395.049427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.049427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.231180 (E_RNA) where: Base-Base interactions energy: -277.307 where: short stacking energy: -105.553 Base-Backbone interact. energy: -1.089 local terms energy: -116.834778 where: bonds (distance) C4'-P energy: -22.908 bonds (distance) P-C4' energy: -27.979 flat angles C4'-P-C4' energy: -21.956 flat angles P-C4'-P energy: -16.466 tors. eta vs tors. theta energy: -27.527 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 981 Temperature: 1.000000 Total energy: -386.080216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.080216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.402040 (E_RNA) where: Base-Base interactions energy: -267.729 where: short stacking energy: -106.657 Base-Backbone interact. energy: -0.909 local terms energy: -117.764361 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -12.804 tors. eta vs tors. theta energy: -26.495 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 981 Temperature: 1.050000 Total energy: -380.506602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.506602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.511777 (E_RNA) where: Base-Base interactions energy: -262.218 where: short stacking energy: -108.395 Base-Backbone interact. energy: -2.415 local terms energy: -115.879475 where: bonds (distance) C4'-P energy: -16.610 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -24.573 flat angles P-C4'-P energy: -19.372 tors. eta vs tors. theta energy: -29.325 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 981 Temperature: 1.100000 Total energy: -363.277537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.277537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.308137 (E_RNA) where: Base-Base interactions energy: -247.687 where: short stacking energy: -111.539 Base-Backbone interact. energy: 0.243 local terms energy: -116.164941 where: bonds (distance) C4'-P energy: -21.927 bonds (distance) P-C4' energy: -29.634 flat angles C4'-P-C4' energy: -24.421 flat angles P-C4'-P energy: -15.419 tors. eta vs tors. theta energy: -24.764 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 981 Temperature: 1.150000 Total energy: -336.136056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.136056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.488417 (E_RNA) where: Base-Base interactions energy: -227.661 where: short stacking energy: -93.467 Base-Backbone interact. energy: -0.233 local terms energy: -108.924398 where: bonds (distance) C4'-P energy: -21.021 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -25.094 flat angles P-C4'-P energy: -17.901 tors. eta vs tors. theta energy: -20.466 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 981 Temperature: 1.200000 Total energy: -339.976205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.976205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.163290 (E_RNA) where: Base-Base interactions energy: -240.165 where: short stacking energy: -91.543 Base-Backbone interact. energy: 0.166 local terms energy: -100.164093 where: bonds (distance) C4'-P energy: -19.782 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -22.757 flat angles P-C4'-P energy: -19.868 tors. eta vs tors. theta energy: -13.450 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 981 Temperature: 1.250000 Total energy: -328.968745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.968745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.161348 (E_RNA) where: Base-Base interactions energy: -234.961 where: short stacking energy: -93.424 Base-Backbone interact. energy: -0.652 local terms energy: -93.548440 where: bonds (distance) C4'-P energy: -26.134 bonds (distance) P-C4' energy: -18.687 flat angles C4'-P-C4' energy: -18.135 flat angles P-C4'-P energy: -11.504 tors. eta vs tors. theta energy: -19.088 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 981 Temperature: 1.300000 Total energy: -322.165012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.165012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.347010 (E_RNA) where: Base-Base interactions energy: -222.189 where: short stacking energy: -97.113 Base-Backbone interact. energy: -1.787 local terms energy: -98.371606 where: bonds (distance) C4'-P energy: -19.745 bonds (distance) P-C4' energy: -16.482 flat angles C4'-P-C4' energy: -23.917 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -20.840 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 981 Temperature: 1.350000 Total energy: -280.093087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.093087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.759842 (E_RNA) where: Base-Base interactions energy: -188.752 where: short stacking energy: -81.657 Base-Backbone interact. energy: -0.653 local terms energy: -98.289674 where: bonds (distance) C4'-P energy: -22.858 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -21.938 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -10.244 Dist. restrs. and SS energy: 6.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.935 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 982 Temperature: 0.900000 Total energy: -398.433822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.433822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.438911 (E_RNA) where: Base-Base interactions energy: -270.671 where: short stacking energy: -116.809 Base-Backbone interact. energy: -0.567 local terms energy: -127.201657 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -27.151 flat angles P-C4'-P energy: -14.818 tors. eta vs tors. theta energy: -31.986 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 982 Temperature: 0.950000 Total energy: -392.963331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.963331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.225914 (E_RNA) where: Base-Base interactions energy: -272.957 where: short stacking energy: -108.661 Base-Backbone interact. energy: -1.670 local terms energy: -118.598854 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -11.892 tors. eta vs tors. theta energy: -25.162 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 982 Temperature: 1.000000 Total energy: -400.932433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.932433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.935743 (E_RNA) where: Base-Base interactions energy: -271.789 where: short stacking energy: -101.658 Base-Backbone interact. energy: -1.664 local terms energy: -127.483050 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -30.329 flat angles C4'-P-C4' energy: -26.759 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: -26.909 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 982 Temperature: 1.050000 Total energy: -358.809869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.809869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.079639 (E_RNA) where: Base-Base interactions energy: -250.933 where: short stacking energy: -97.516 Base-Backbone interact. energy: -1.965 local terms energy: -106.181889 where: bonds (distance) C4'-P energy: -18.774 bonds (distance) P-C4' energy: -26.012 flat angles C4'-P-C4' energy: -25.072 flat angles P-C4'-P energy: -17.460 tors. eta vs tors. theta energy: -18.863 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 982 Temperature: 1.100000 Total energy: -333.529981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.529981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.630709 (E_RNA) where: Base-Base interactions energy: -240.597 where: short stacking energy: -94.941 Base-Backbone interact. energy: -0.533 local terms energy: -94.775339 where: bonds (distance) C4'-P energy: -21.939 bonds (distance) P-C4' energy: -16.795 flat angles C4'-P-C4' energy: -17.711 flat angles P-C4'-P energy: -17.271 tors. eta vs tors. theta energy: -21.060 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.274 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 982 Temperature: 1.150000 Total energy: -352.910894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.910894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.153397 (E_RNA) where: Base-Base interactions energy: -237.691 where: short stacking energy: -102.630 Base-Backbone interact. energy: -0.873 local terms energy: -114.916878 where: bonds (distance) C4'-P energy: -15.632 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -24.255 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -27.406 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 982 Temperature: 1.200000 Total energy: -339.103577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.103577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.615052 (E_RNA) where: Base-Base interactions energy: -229.268 where: short stacking energy: -101.660 Base-Backbone interact. energy: -0.844 local terms energy: -109.503382 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -19.859 flat angles P-C4'-P energy: -13.486 tors. eta vs tors. theta energy: -24.179 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 982 Temperature: 1.250000 Total energy: -300.840393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.840393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.081591 (E_RNA) where: Base-Base interactions energy: -212.287 where: short stacking energy: -77.343 Base-Backbone interact. energy: -0.631 local terms energy: -88.163800 where: bonds (distance) C4'-P energy: -17.632 bonds (distance) P-C4' energy: -22.700 flat angles C4'-P-C4' energy: -24.029 flat angles P-C4'-P energy: -10.672 tors. eta vs tors. theta energy: -13.130 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 982 Temperature: 1.300000 Total energy: -290.316767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.316767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.084030 (E_RNA) where: Base-Base interactions energy: -203.217 where: short stacking energy: -83.304 Base-Backbone interact. energy: -0.301 local terms energy: -95.566241 where: bonds (distance) C4'-P energy: -15.315 bonds (distance) P-C4' energy: -26.022 flat angles C4'-P-C4' energy: -24.547 flat angles P-C4'-P energy: -16.695 tors. eta vs tors. theta energy: -12.987 Dist. restrs. and SS energy: 8.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 982 Temperature: 1.350000 Total energy: -299.967880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.967880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.402620 (E_RNA) where: Base-Base interactions energy: -206.541 where: short stacking energy: -79.519 Base-Backbone interact. energy: -1.939 local terms energy: -91.923325 where: bonds (distance) C4'-P energy: -17.062 bonds (distance) P-C4' energy: -17.875 flat angles C4'-P-C4' energy: -20.630 flat angles P-C4'-P energy: -15.885 tors. eta vs tors. theta energy: -20.471 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 983 Temperature: 0.900000 Total energy: -412.732331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.732331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.760028 (E_RNA) where: Base-Base interactions energy: -287.668 where: short stacking energy: -122.311 Base-Backbone interact. energy: -0.799 local terms energy: -124.292902 where: bonds (distance) C4'-P energy: -28.091 bonds (distance) P-C4' energy: -25.311 flat angles C4'-P-C4' energy: -26.041 flat angles P-C4'-P energy: -17.675 tors. eta vs tors. theta energy: -27.174 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 983 Temperature: 0.950000 Total energy: -406.593948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.593948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.593948 (E_RNA) where: Base-Base interactions energy: -294.131 where: short stacking energy: -118.113 Base-Backbone interact. energy: -1.259 local terms energy: -111.203163 where: bonds (distance) C4'-P energy: -22.187 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -8.091 tors. eta vs tors. theta energy: -25.488 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 983 Temperature: 1.000000 Total energy: -412.408687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.408687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.798476 (E_RNA) where: Base-Base interactions energy: -287.234 where: short stacking energy: -117.895 Base-Backbone interact. energy: -1.709 local terms energy: -123.855360 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -25.978 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -12.897 tors. eta vs tors. theta energy: -31.154 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 983 Temperature: 1.050000 Total energy: -374.050443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.050443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.237502 (E_RNA) where: Base-Base interactions energy: -257.598 where: short stacking energy: -107.517 Base-Backbone interact. energy: 0.737 local terms energy: -117.376314 where: bonds (distance) C4'-P energy: -21.749 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -27.177 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 983 Temperature: 1.100000 Total energy: -333.462540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.462540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.488607 (E_RNA) where: Base-Base interactions energy: -241.721 where: short stacking energy: -88.502 Base-Backbone interact. energy: -1.030 local terms energy: -93.682633 where: bonds (distance) C4'-P energy: -21.935 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -16.310 flat angles P-C4'-P energy: -13.872 tors. eta vs tors. theta energy: -11.958 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.945 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 983 Temperature: 1.150000 Total energy: -311.836109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.836109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.912445 (E_RNA) where: Base-Base interactions energy: -222.877 where: short stacking energy: -83.322 Base-Backbone interact. energy: 1.101 local terms energy: -90.136546 where: bonds (distance) C4'-P energy: -15.969 bonds (distance) P-C4' energy: -19.301 flat angles C4'-P-C4' energy: -21.677 flat angles P-C4'-P energy: -15.605 tors. eta vs tors. theta energy: -17.584 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 983 Temperature: 1.200000 Total energy: -339.563793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.563793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.604476 (E_RNA) where: Base-Base interactions energy: -231.697 where: short stacking energy: -94.379 Base-Backbone interact. energy: -0.408 local terms energy: -107.498900 where: bonds (distance) C4'-P energy: -25.525 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -24.980 flat angles P-C4'-P energy: -13.978 tors. eta vs tors. theta energy: -18.629 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 983 Temperature: 1.250000 Total energy: -316.851931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.851931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.936923 (E_RNA) where: Base-Base interactions energy: -224.747 where: short stacking energy: -81.248 Base-Backbone interact. energy: -0.622 local terms energy: -91.567676 where: bonds (distance) C4'-P energy: -15.485 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -17.812 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: -14.021 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 983 Temperature: 1.300000 Total energy: -290.679337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.679337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.589193 (E_RNA) where: Base-Base interactions energy: -202.242 where: short stacking energy: -86.577 Base-Backbone interact. energy: -0.790 local terms energy: -96.557815 where: bonds (distance) C4'-P energy: -18.111 bonds (distance) P-C4' energy: -23.112 flat angles C4'-P-C4' energy: -22.418 flat angles P-C4'-P energy: -14.916 tors. eta vs tors. theta energy: -18.000 Dist. restrs. and SS energy: 8.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 983 Temperature: 1.350000 Total energy: -295.505091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.505091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.729328 (E_RNA) where: Base-Base interactions energy: -207.958 where: short stacking energy: -74.843 Base-Backbone interact. energy: 1.045 local terms energy: -88.815735 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -10.246 flat angles P-C4'-P energy: -12.005 tors. eta vs tors. theta energy: -19.006 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 984 Temperature: 0.900000 Total energy: -412.631514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.631514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.634048 (E_RNA) where: Base-Base interactions energy: -288.111 where: short stacking energy: -119.379 Base-Backbone interact. energy: -1.319 local terms energy: -123.203952 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -26.676 flat angles C4'-P-C4' energy: -22.050 flat angles P-C4'-P energy: -20.380 tors. eta vs tors. theta energy: -28.632 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 984 Temperature: 0.950000 Total energy: -380.514817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.514817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.514817 (E_RNA) where: Base-Base interactions energy: -269.860 where: short stacking energy: -108.614 Base-Backbone interact. energy: -0.410 local terms energy: -110.245631 where: bonds (distance) C4'-P energy: -18.291 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -28.313 flat angles P-C4'-P energy: -13.901 tors. eta vs tors. theta energy: -27.343 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 984 Temperature: 1.000000 Total energy: -407.474344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.474344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.510258 (E_RNA) where: Base-Base interactions energy: -287.794 where: short stacking energy: -119.073 Base-Backbone interact. energy: -2.491 local terms energy: -117.224566 where: bonds (distance) C4'-P energy: -23.463 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -21.963 flat angles P-C4'-P energy: -17.279 tors. eta vs tors. theta energy: -27.987 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 984 Temperature: 1.050000 Total energy: -376.069870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.069870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.200220 (E_RNA) where: Base-Base interactions energy: -262.898 where: short stacking energy: -113.218 Base-Backbone interact. energy: -2.022 local terms energy: -111.280426 where: bonds (distance) C4'-P energy: -19.731 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -22.778 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -25.239 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 984 Temperature: 1.100000 Total energy: -327.767013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.767013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.352087 (E_RNA) where: Base-Base interactions energy: -227.167 where: short stacking energy: -93.571 Base-Backbone interact. energy: -0.995 local terms energy: -100.189478 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -22.533 flat angles C4'-P-C4' energy: -22.869 flat angles P-C4'-P energy: -7.252 tors. eta vs tors. theta energy: -21.240 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 984 Temperature: 1.150000 Total energy: -302.209758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.209758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.268904 (E_RNA) where: Base-Base interactions energy: -208.378 where: short stacking energy: -72.279 Base-Backbone interact. energy: -2.425 local terms energy: -93.244289 where: bonds (distance) C4'-P energy: -22.121 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -19.395 flat angles P-C4'-P energy: -13.973 tors. eta vs tors. theta energy: -12.158 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.778 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 984 Temperature: 1.200000 Total energy: -337.989361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.989361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.062450 (E_RNA) where: Base-Base interactions energy: -222.755 where: short stacking energy: -81.625 Base-Backbone interact. energy: -0.186 local terms energy: -115.170553 where: bonds (distance) C4'-P energy: -26.593 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -23.272 flat angles P-C4'-P energy: -18.599 tors. eta vs tors. theta energy: -18.695 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 984 Temperature: 1.250000 Total energy: -314.239896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.239896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.327604 (E_RNA) where: Base-Base interactions energy: -231.361 where: short stacking energy: -84.242 Base-Backbone interact. energy: 0.017 local terms energy: -82.983336 where: bonds (distance) C4'-P energy: -19.601 bonds (distance) P-C4' energy: -8.425 flat angles C4'-P-C4' energy: -23.178 flat angles P-C4'-P energy: -17.575 tors. eta vs tors. theta energy: -14.205 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 984 Temperature: 1.300000 Total energy: -313.310667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.310667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.512979 (E_RNA) where: Base-Base interactions energy: -212.646 where: short stacking energy: -81.930 Base-Backbone interact. energy: -0.063 local terms energy: -100.803323 where: bonds (distance) C4'-P energy: -16.725 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -25.990 flat angles P-C4'-P energy: -14.001 tors. eta vs tors. theta energy: -18.234 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 984 Temperature: 1.350000 Total energy: -254.881910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.881910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.895199 (E_RNA) where: Base-Base interactions energy: -179.416 where: short stacking energy: -61.026 Base-Backbone interact. energy: -0.230 local terms energy: -81.249287 where: bonds (distance) C4'-P energy: -15.339 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -19.261 flat angles P-C4'-P energy: -9.060 tors. eta vs tors. theta energy: -10.638 Dist. restrs. and SS energy: 6.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 985 Temperature: 0.900000 Total energy: -422.508706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.508706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.511389 (E_RNA) where: Base-Base interactions energy: -301.656 where: short stacking energy: -125.050 Base-Backbone interact. energy: -1.521 local terms energy: -119.333907 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -21.938 flat angles C4'-P-C4' energy: -24.754 flat angles P-C4'-P energy: -17.758 tors. eta vs tors. theta energy: -29.394 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 985 Temperature: 0.950000 Total energy: -422.391378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.391378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.456769 (E_RNA) where: Base-Base interactions energy: -304.135 where: short stacking energy: -126.631 Base-Backbone interact. energy: -0.890 local terms energy: -117.431730 where: bonds (distance) C4'-P energy: -24.933 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -22.457 flat angles P-C4'-P energy: -17.749 tors. eta vs tors. theta energy: -26.940 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 985 Temperature: 1.000000 Total energy: -382.082743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.082743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.104978 (E_RNA) where: Base-Base interactions energy: -262.617 where: short stacking energy: -109.903 Base-Backbone interact. energy: -0.983 local terms energy: -118.504263 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -20.022 flat angles C4'-P-C4' energy: -27.841 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -24.018 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 985 Temperature: 1.050000 Total energy: -400.145610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.145610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.470687 (E_RNA) where: Base-Base interactions energy: -276.364 where: short stacking energy: -131.983 Base-Backbone interact. energy: -2.635 local terms energy: -121.470977 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -23.893 flat angles C4'-P-C4' energy: -24.153 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -32.295 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 985 Temperature: 1.100000 Total energy: -349.853583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.853583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.994134 (E_RNA) where: Base-Base interactions energy: -244.352 where: short stacking energy: -105.775 Base-Backbone interact. energy: -0.998 local terms energy: -104.644707 where: bonds (distance) C4'-P energy: -20.998 bonds (distance) P-C4' energy: -22.072 flat angles C4'-P-C4' energy: -25.280 flat angles P-C4'-P energy: -14.089 tors. eta vs tors. theta energy: -22.206 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 985 Temperature: 1.150000 Total energy: -317.014030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.014030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.231692 (E_RNA) where: Base-Base interactions energy: -218.481 where: short stacking energy: -83.098 Base-Backbone interact. energy: -0.954 local terms energy: -97.796157 where: bonds (distance) C4'-P energy: -24.048 bonds (distance) P-C4' energy: -22.955 flat angles C4'-P-C4' energy: -19.161 flat angles P-C4'-P energy: -15.399 tors. eta vs tors. theta energy: -16.233 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 985 Temperature: 1.200000 Total energy: -319.532470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.532470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.677955 (E_RNA) where: Base-Base interactions energy: -228.028 where: short stacking energy: -92.315 Base-Backbone interact. energy: -2.436 local terms energy: -92.085132 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -21.362 flat angles C4'-P-C4' energy: -20.005 flat angles P-C4'-P energy: -13.486 tors. eta vs tors. theta energy: -15.092 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.871 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 985 Temperature: 1.250000 Total energy: -327.255357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.255357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.555391 (E_RNA) where: Base-Base interactions energy: -224.318 where: short stacking energy: -88.773 Base-Backbone interact. energy: 0.561 local terms energy: -103.798960 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -27.408 flat angles C4'-P-C4' energy: -17.531 flat angles P-C4'-P energy: -12.966 tors. eta vs tors. theta energy: -18.492 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 985 Temperature: 1.300000 Total energy: -326.945272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.945272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.162133 (E_RNA) where: Base-Base interactions energy: -226.877 where: short stacking energy: -87.788 Base-Backbone interact. energy: -1.093 local terms energy: -99.192258 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -18.327 flat angles C4'-P-C4' energy: -19.256 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -20.302 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 985 Temperature: 1.350000 Total energy: -277.224464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.224464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.417756 (E_RNA) where: Base-Base interactions energy: -197.093 where: short stacking energy: -75.245 Base-Backbone interact. energy: 0.812 local terms energy: -86.136005 where: bonds (distance) C4'-P energy: -20.369 bonds (distance) P-C4' energy: -21.826 flat angles C4'-P-C4' energy: -20.271 flat angles P-C4'-P energy: -16.062 tors. eta vs tors. theta energy: -7.608 Dist. restrs. and SS energy: 5.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 986 Temperature: 0.900000 Total energy: -434.857242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.857242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.993954 (E_RNA) where: Base-Base interactions energy: -298.979 where: short stacking energy: -124.522 Base-Backbone interact. energy: -2.024 local terms energy: -133.990878 where: bonds (distance) C4'-P energy: -27.668 bonds (distance) P-C4' energy: -29.689 flat angles C4'-P-C4' energy: -23.458 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -29.947 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 986 Temperature: 0.950000 Total energy: -416.982813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.982813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.048226 (E_RNA) where: Base-Base interactions energy: -285.068 where: short stacking energy: -119.390 Base-Backbone interact. energy: -1.184 local terms energy: -130.796057 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -25.432 flat angles C4'-P-C4' energy: -28.689 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: -29.538 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 986 Temperature: 1.000000 Total energy: -392.943369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.943369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.029341 (E_RNA) where: Base-Base interactions energy: -276.766 where: short stacking energy: -126.835 Base-Backbone interact. energy: -1.234 local terms energy: -115.029370 where: bonds (distance) C4'-P energy: -18.750 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -23.813 flat angles P-C4'-P energy: -17.281 tors. eta vs tors. theta energy: -31.983 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 986 Temperature: 1.050000 Total energy: -365.828613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.828613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.130579 (E_RNA) where: Base-Base interactions energy: -254.628 where: short stacking energy: -98.380 Base-Backbone interact. energy: -1.740 local terms energy: -109.762681 where: bonds (distance) C4'-P energy: -19.794 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -25.579 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -16.572 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 986 Temperature: 1.100000 Total energy: -346.238437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.238437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.445946 (E_RNA) where: Base-Base interactions energy: -238.423 where: short stacking energy: -94.728 Base-Backbone interact. energy: -0.697 local terms energy: -107.326584 where: bonds (distance) C4'-P energy: -23.173 bonds (distance) P-C4' energy: -20.959 flat angles C4'-P-C4' energy: -25.824 flat angles P-C4'-P energy: -14.744 tors. eta vs tors. theta energy: -22.628 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 986 Temperature: 1.150000 Total energy: -347.175534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.175534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.444403 (E_RNA) where: Base-Base interactions energy: -245.980 where: short stacking energy: -98.328 Base-Backbone interact. energy: -1.117 local terms energy: -100.347346 where: bonds (distance) C4'-P energy: -19.202 bonds (distance) P-C4' energy: -22.384 flat angles C4'-P-C4' energy: -22.924 flat angles P-C4'-P energy: -14.621 tors. eta vs tors. theta energy: -21.216 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 986 Temperature: 1.200000 Total energy: -313.964194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.964194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.312096 (E_RNA) where: Base-Base interactions energy: -212.959 where: short stacking energy: -82.508 Base-Backbone interact. energy: -1.039 local terms energy: -100.530932 where: bonds (distance) C4'-P energy: -23.570 bonds (distance) P-C4' energy: -27.948 flat angles C4'-P-C4' energy: -23.507 flat angles P-C4'-P energy: -12.786 tors. eta vs tors. theta energy: -12.719 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 986 Temperature: 1.250000 Total energy: -326.084427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.084427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.500387 (E_RNA) where: Base-Base interactions energy: -234.546 where: short stacking energy: -96.177 Base-Backbone interact. energy: -2.119 local terms energy: -91.541878 where: bonds (distance) C4'-P energy: -17.747 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -17.449 flat angles P-C4'-P energy: -10.620 tors. eta vs tors. theta energy: -21.147 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.706 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 986 Temperature: 1.300000 Total energy: -339.374022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.374022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.386249 (E_RNA) where: Base-Base interactions energy: -243.724 where: short stacking energy: -85.679 Base-Backbone interact. energy: 0.320 local terms energy: -95.982584 where: bonds (distance) C4'-P energy: -19.671 bonds (distance) P-C4' energy: -18.554 flat angles C4'-P-C4' energy: -23.473 flat angles P-C4'-P energy: -14.100 tors. eta vs tors. theta energy: -20.185 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 986 Temperature: 1.350000 Total energy: -264.355009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.355009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.398814 (E_RNA) where: Base-Base interactions energy: -185.134 where: short stacking energy: -74.408 Base-Backbone interact. energy: -1.421 local terms energy: -83.844146 where: bonds (distance) C4'-P energy: -18.905 bonds (distance) P-C4' energy: -21.680 flat angles C4'-P-C4' energy: -18.846 flat angles P-C4'-P energy: -12.776 tors. eta vs tors. theta energy: -11.637 Dist. restrs. and SS energy: 6.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 987 Temperature: 0.900000 Total energy: -415.740712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.740712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.811674 (E_RNA) where: Base-Base interactions energy: -288.612 where: short stacking energy: -121.222 Base-Backbone interact. energy: -1.974 local terms energy: -125.226172 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -17.433 tors. eta vs tors. theta energy: -28.651 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 987 Temperature: 0.950000 Total energy: -416.975792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.975792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.084112 (E_RNA) where: Base-Base interactions energy: -287.304 where: short stacking energy: -128.414 Base-Backbone interact. energy: -1.670 local terms energy: -128.109451 where: bonds (distance) C4'-P energy: -28.459 bonds (distance) P-C4' energy: -22.463 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -19.098 tors. eta vs tors. theta energy: -26.879 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 987 Temperature: 1.000000 Total energy: -392.601720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.601720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.729163 (E_RNA) where: Base-Base interactions energy: -267.625 where: short stacking energy: -114.090 Base-Backbone interact. energy: -1.575 local terms energy: -123.528684 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -24.638 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -26.025 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 987 Temperature: 1.050000 Total energy: -361.262859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.262859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.403903 (E_RNA) where: Base-Base interactions energy: -250.444 where: short stacking energy: -106.027 Base-Backbone interact. energy: -0.697 local terms energy: -110.262779 where: bonds (distance) C4'-P energy: -22.920 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -25.569 flat angles P-C4'-P energy: -9.837 tors. eta vs tors. theta energy: -22.919 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 987 Temperature: 1.100000 Total energy: -362.764122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.764122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.863767 (E_RNA) where: Base-Base interactions energy: -257.076 where: short stacking energy: -107.021 Base-Backbone interact. energy: -1.261 local terms energy: -104.527445 where: bonds (distance) C4'-P energy: -17.206 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -27.284 flat angles P-C4'-P energy: -14.134 tors. eta vs tors. theta energy: -23.772 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 987 Temperature: 1.150000 Total energy: -341.286697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.286697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.621361 (E_RNA) where: Base-Base interactions energy: -223.110 where: short stacking energy: -92.580 Base-Backbone interact. energy: -0.358 local terms energy: -118.672435 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -23.947 flat angles C4'-P-C4' energy: -26.525 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -21.636 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.520 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 987 Temperature: 1.200000 Total energy: -322.037655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.037655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.160229 (E_RNA) where: Base-Base interactions energy: -227.934 where: short stacking energy: -86.470 Base-Backbone interact. energy: 0.562 local terms energy: -95.302936 where: bonds (distance) C4'-P energy: -18.326 bonds (distance) P-C4' energy: -17.208 flat angles C4'-P-C4' energy: -26.428 flat angles P-C4'-P energy: -13.926 tors. eta vs tors. theta energy: -19.414 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 987 Temperature: 1.250000 Total energy: -321.544541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.544541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.974572 (E_RNA) where: Base-Base interactions energy: -247.979 where: short stacking energy: -95.985 Base-Backbone interact. energy: -0.893 local terms energy: -75.135189 where: bonds (distance) C4'-P energy: -7.177 bonds (distance) P-C4' energy: -15.624 flat angles C4'-P-C4' energy: -22.946 flat angles P-C4'-P energy: -11.525 tors. eta vs tors. theta energy: -17.863 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.033 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 987 Temperature: 1.300000 Total energy: -306.953297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.953297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.244194 (E_RNA) where: Base-Base interactions energy: -211.038 where: short stacking energy: -79.295 Base-Backbone interact. energy: -0.472 local terms energy: -95.734091 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -19.765 flat angles C4'-P-C4' energy: -23.471 flat angles P-C4'-P energy: -14.923 tors. eta vs tors. theta energy: -15.200 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 987 Temperature: 1.350000 Total energy: -247.132274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.132274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.605739 (E_RNA) where: Base-Base interactions energy: -174.448 where: short stacking energy: -69.327 Base-Backbone interact. energy: -1.988 local terms energy: -77.169440 where: bonds (distance) C4'-P energy: -12.662 bonds (distance) P-C4' energy: -18.918 flat angles C4'-P-C4' energy: -21.262 flat angles P-C4'-P energy: -15.018 tors. eta vs tors. theta energy: -9.310 Dist. restrs. and SS energy: 6.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 988 Temperature: 0.900000 Total energy: -411.984053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.984053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.155539 (E_RNA) where: Base-Base interactions energy: -291.471 where: short stacking energy: -121.379 Base-Backbone interact. energy: -1.476 local terms energy: -119.208644 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -22.140 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -25.784 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 988 Temperature: 0.950000 Total energy: -411.877469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.877469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.961210 (E_RNA) where: Base-Base interactions energy: -283.490 where: short stacking energy: -119.032 Base-Backbone interact. energy: -2.720 local terms energy: -125.750995 where: bonds (distance) C4'-P energy: -27.127 bonds (distance) P-C4' energy: -25.450 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -17.000 tors. eta vs tors. theta energy: -29.064 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 988 Temperature: 1.000000 Total energy: -381.667606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.667606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.707494 (E_RNA) where: Base-Base interactions energy: -268.391 where: short stacking energy: -116.322 Base-Backbone interact. energy: -1.367 local terms energy: -111.949922 where: bonds (distance) C4'-P energy: -19.785 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -22.698 flat angles P-C4'-P energy: -15.999 tors. eta vs tors. theta energy: -29.054 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 988 Temperature: 1.050000 Total energy: -347.834482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.834482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.885839 (E_RNA) where: Base-Base interactions energy: -232.979 where: short stacking energy: -87.154 Base-Backbone interact. energy: -0.319 local terms energy: -114.594885 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -21.815 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -20.881 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 988 Temperature: 1.100000 Total energy: -333.109536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.109536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.300985 (E_RNA) where: Base-Base interactions energy: -229.710 where: short stacking energy: -95.547 Base-Backbone interact. energy: -1.176 local terms energy: -102.637481 where: bonds (distance) C4'-P energy: -19.342 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -23.262 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: -18.189 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 988 Temperature: 1.150000 Total energy: -371.686130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.686130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.848807 (E_RNA) where: Base-Base interactions energy: -257.461 where: short stacking energy: -111.120 Base-Backbone interact. energy: -1.129 local terms energy: -113.259075 where: bonds (distance) C4'-P energy: -23.967 bonds (distance) P-C4' energy: -25.901 flat angles C4'-P-C4' energy: -22.418 flat angles P-C4'-P energy: -13.643 tors. eta vs tors. theta energy: -27.330 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 988 Temperature: 1.200000 Total energy: -335.084288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.084288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.438059 (E_RNA) where: Base-Base interactions energy: -219.919 where: short stacking energy: -84.347 Base-Backbone interact. energy: 0.807 local terms energy: -116.804133 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -26.413 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -18.538 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 988 Temperature: 1.250000 Total energy: -293.364053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.364053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.953195 (E_RNA) where: Base-Base interactions energy: -216.554 where: short stacking energy: -89.773 Base-Backbone interact. energy: -0.586 local terms energy: -77.182062 where: bonds (distance) C4'-P energy: -16.097 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -16.182 flat angles P-C4'-P energy: -11.569 tors. eta vs tors. theta energy: -10.810 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 988 Temperature: 1.300000 Total energy: -315.725409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.725409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.161431 (E_RNA) where: Base-Base interactions energy: -218.260 where: short stacking energy: -81.236 Base-Backbone interact. energy: -0.469 local terms energy: -97.432681 where: bonds (distance) C4'-P energy: -22.800 bonds (distance) P-C4' energy: -19.993 flat angles C4'-P-C4' energy: -23.749 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: -13.953 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 988 Temperature: 1.350000 Total energy: -254.350318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.350318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.375259 (E_RNA) where: Base-Base interactions energy: -184.103 where: short stacking energy: -74.771 Base-Backbone interact. energy: -1.116 local terms energy: -76.156342 where: bonds (distance) C4'-P energy: -26.302 bonds (distance) P-C4' energy: -10.183 flat angles C4'-P-C4' energy: -14.613 flat angles P-C4'-P energy: -15.335 tors. eta vs tors. theta energy: -9.723 Dist. restrs. and SS energy: 7.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 989 Temperature: 0.900000 Total energy: -412.630835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.630835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.730640 (E_RNA) where: Base-Base interactions energy: -285.762 where: short stacking energy: -119.441 Base-Backbone interact. energy: -2.498 local terms energy: -124.470176 where: bonds (distance) C4'-P energy: -27.730 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -29.055 flat angles P-C4'-P energy: -16.083 tors. eta vs tors. theta energy: -28.474 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 989 Temperature: 0.950000 Total energy: -387.806891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.806891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.827419 (E_RNA) where: Base-Base interactions energy: -262.336 where: short stacking energy: -109.862 Base-Backbone interact. energy: -0.842 local terms energy: -124.649184 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -27.273 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 989 Temperature: 1.000000 Total energy: -419.144792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.144792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.269779 (E_RNA) where: Base-Base interactions energy: -280.817 where: short stacking energy: -114.315 Base-Backbone interact. energy: -1.306 local terms energy: -137.147430 where: bonds (distance) C4'-P energy: -28.493 bonds (distance) P-C4' energy: -30.725 flat angles C4'-P-C4' energy: -26.375 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -30.562 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 989 Temperature: 1.050000 Total energy: -342.256405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.256405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.289050 (E_RNA) where: Base-Base interactions energy: -233.835 where: short stacking energy: -102.955 Base-Backbone interact. energy: -1.468 local terms energy: -106.986313 where: bonds (distance) C4'-P energy: -17.898 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -24.230 flat angles P-C4'-P energy: -12.993 tors. eta vs tors. theta energy: -24.768 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 989 Temperature: 1.100000 Total energy: -353.965025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.965025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.976169 (E_RNA) where: Base-Base interactions energy: -241.977 where: short stacking energy: -89.736 Base-Backbone interact. energy: -0.699 local terms energy: -111.331721 where: bonds (distance) C4'-P energy: -20.750 bonds (distance) P-C4' energy: -30.980 flat angles C4'-P-C4' energy: -20.290 flat angles P-C4'-P energy: -16.061 tors. eta vs tors. theta energy: -23.250 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 989 Temperature: 1.150000 Total energy: -367.014479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.014479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.053256 (E_RNA) where: Base-Base interactions energy: -252.740 where: short stacking energy: -106.477 Base-Backbone interact. energy: 0.133 local terms energy: -114.446859 where: bonds (distance) C4'-P energy: -21.443 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -18.479 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 989 Temperature: 1.200000 Total energy: -327.580652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.580652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.737180 (E_RNA) where: Base-Base interactions energy: -220.154 where: short stacking energy: -83.402 Base-Backbone interact. energy: -1.224 local terms energy: -107.453620 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -16.173 tors. eta vs tors. theta energy: -15.690 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.094 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 989 Temperature: 1.250000 Total energy: -320.230476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.230476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.498174 (E_RNA) where: Base-Base interactions energy: -230.926 where: short stacking energy: -95.305 Base-Backbone interact. energy: 1.062 local terms energy: -91.132441 where: bonds (distance) C4'-P energy: -16.656 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -12.969 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -21.117 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 989 Temperature: 1.300000 Total energy: -307.492994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.492994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.982313 (E_RNA) where: Base-Base interactions energy: -204.184 where: short stacking energy: -70.596 Base-Backbone interact. energy: -0.363 local terms energy: -103.435440 where: bonds (distance) C4'-P energy: -22.511 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -23.832 flat angles P-C4'-P energy: -15.374 tors. eta vs tors. theta energy: -15.016 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 989 Temperature: 1.350000 Total energy: -273.362712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.362712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.316921 (E_RNA) where: Base-Base interactions energy: -181.855 where: short stacking energy: -81.835 Base-Backbone interact. energy: -1.290 local terms energy: -98.172191 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -25.007 flat angles P-C4'-P energy: -15.874 tors. eta vs tors. theta energy: -12.058 Dist. restrs. and SS energy: 7.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 990 Temperature: 0.900000 Total energy: -410.168402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.168402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.253532 (E_RNA) where: Base-Base interactions energy: -286.650 where: short stacking energy: -123.119 Base-Backbone interact. energy: -1.758 local terms energy: -121.845581 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -15.694 tors. eta vs tors. theta energy: -29.445 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 990 Temperature: 0.950000 Total energy: -391.179266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.179266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.547969 (E_RNA) where: Base-Base interactions energy: -272.435 where: short stacking energy: -122.560 Base-Backbone interact. energy: -1.698 local terms energy: -117.415409 where: bonds (distance) C4'-P energy: -25.508 bonds (distance) P-C4' energy: -27.461 flat angles C4'-P-C4' energy: -24.173 flat angles P-C4'-P energy: -10.563 tors. eta vs tors. theta energy: -29.710 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 990 Temperature: 1.000000 Total energy: -403.894080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.894080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.012248 (E_RNA) where: Base-Base interactions energy: -282.949 where: short stacking energy: -120.268 Base-Backbone interact. energy: -0.143 local terms energy: -120.920813 where: bonds (distance) C4'-P energy: -18.901 bonds (distance) P-C4' energy: -27.334 flat angles C4'-P-C4' energy: -24.698 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: -31.558 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 990 Temperature: 1.050000 Total energy: -353.668540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.668540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.675450 (E_RNA) where: Base-Base interactions energy: -251.031 where: short stacking energy: -105.330 Base-Backbone interact. energy: 0.096 local terms energy: -102.740298 where: bonds (distance) C4'-P energy: -15.190 bonds (distance) P-C4' energy: -20.478 flat angles C4'-P-C4' energy: -26.958 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -18.245 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 990 Temperature: 1.100000 Total energy: -350.387926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.387926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.559205 (E_RNA) where: Base-Base interactions energy: -242.693 where: short stacking energy: -101.701 Base-Backbone interact. energy: -0.892 local terms energy: -108.495644 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -18.139 flat angles C4'-P-C4' energy: -25.668 flat angles P-C4'-P energy: -17.140 tors. eta vs tors. theta energy: -23.205 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.522 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 990 Temperature: 1.150000 Total energy: -364.769621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.769621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.980902 (E_RNA) where: Base-Base interactions energy: -259.248 where: short stacking energy: -102.522 Base-Backbone interact. energy: -0.811 local terms energy: -105.326058 where: bonds (distance) C4'-P energy: -20.705 bonds (distance) P-C4' energy: -25.621 flat angles C4'-P-C4' energy: -20.966 flat angles P-C4'-P energy: -14.903 tors. eta vs tors. theta energy: -23.132 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 990 Temperature: 1.200000 Total energy: -327.870966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.870966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.992739 (E_RNA) where: Base-Base interactions energy: -228.130 where: short stacking energy: -86.073 Base-Backbone interact. energy: -1.746 local terms energy: -98.117311 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -18.790 flat angles P-C4'-P energy: -14.807 tors. eta vs tors. theta energy: -15.046 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 990 Temperature: 1.250000 Total energy: -316.161820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.161820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.183791 (E_RNA) where: Base-Base interactions energy: -224.933 where: short stacking energy: -89.053 Base-Backbone interact. energy: -0.243 local terms energy: -92.282396 where: bonds (distance) C4'-P energy: -17.001 bonds (distance) P-C4' energy: -20.628 flat angles C4'-P-C4' energy: -25.706 flat angles P-C4'-P energy: -14.823 tors. eta vs tors. theta energy: -14.125 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.275 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 990 Temperature: 1.300000 Total energy: -267.743444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.743444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.719440 (E_RNA) where: Base-Base interactions energy: -187.305 where: short stacking energy: -80.636 Base-Backbone interact. energy: -0.433 local terms energy: -85.981686 where: bonds (distance) C4'-P energy: -7.163 bonds (distance) P-C4' energy: -14.187 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -15.929 tors. eta vs tors. theta energy: -19.345 Dist. restrs. and SS energy: 5.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 990 Temperature: 1.350000 Total energy: -309.832225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.832225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.539541 (E_RNA) where: Base-Base interactions energy: -216.892 where: short stacking energy: -89.081 Base-Backbone interact. energy: -0.480 local terms energy: -93.167878 where: bonds (distance) C4'-P energy: -13.598 bonds (distance) P-C4' energy: -18.707 flat angles C4'-P-C4' energy: -23.107 flat angles P-C4'-P energy: -14.809 tors. eta vs tors. theta energy: -22.947 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 991 Temperature: 0.900000 Total energy: -413.696218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.696218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.800300 (E_RNA) where: Base-Base interactions energy: -290.500 where: short stacking energy: -125.765 Base-Backbone interact. energy: -1.497 local terms energy: -121.803065 where: bonds (distance) C4'-P energy: -21.238 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -25.983 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -28.601 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 991 Temperature: 0.950000 Total energy: -424.242143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.242143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.252969 (E_RNA) where: Base-Base interactions energy: -294.541 where: short stacking energy: -124.137 Base-Backbone interact. energy: -2.437 local terms energy: -127.275717 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -26.862 flat angles C4'-P-C4' energy: -28.317 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -29.650 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 991 Temperature: 1.000000 Total energy: -384.906016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.906016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.948911 (E_RNA) where: Base-Base interactions energy: -261.799 where: short stacking energy: -112.310 Base-Backbone interact. energy: -1.809 local terms energy: -121.340541 where: bonds (distance) C4'-P energy: -29.180 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -25.012 flat angles P-C4'-P energy: -14.987 tors. eta vs tors. theta energy: -27.947 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 991 Temperature: 1.050000 Total energy: -367.871991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.871991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.994347 (E_RNA) where: Base-Base interactions energy: -254.953 where: short stacking energy: -103.583 Base-Backbone interact. energy: -0.929 local terms energy: -112.112119 where: bonds (distance) C4'-P energy: -23.169 bonds (distance) P-C4' energy: -21.283 flat angles C4'-P-C4' energy: -26.423 flat angles P-C4'-P energy: -15.526 tors. eta vs tors. theta energy: -25.712 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 991 Temperature: 1.100000 Total energy: -335.486119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.486119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.863332 (E_RNA) where: Base-Base interactions energy: -226.448 where: short stacking energy: -97.653 Base-Backbone interact. energy: -0.610 local terms energy: -108.804802 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -20.963 flat angles P-C4'-P energy: -19.192 tors. eta vs tors. theta energy: -20.642 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 991 Temperature: 1.150000 Total energy: -368.333773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.333773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.609976 (E_RNA) where: Base-Base interactions energy: -260.865 where: short stacking energy: -120.425 Base-Backbone interact. energy: -1.625 local terms energy: -106.976585 where: bonds (distance) C4'-P energy: -14.466 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -21.810 flat angles P-C4'-P energy: -14.996 tors. eta vs tors. theta energy: -26.864 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.856 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 991 Temperature: 1.200000 Total energy: -340.342167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.342167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.557637 (E_RNA) where: Base-Base interactions energy: -242.816 where: short stacking energy: -102.504 Base-Backbone interact. energy: -0.483 local terms energy: -97.645449 where: bonds (distance) C4'-P energy: -16.624 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -23.393 flat angles P-C4'-P energy: -8.647 tors. eta vs tors. theta energy: -23.362 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 991 Temperature: 1.250000 Total energy: -324.442444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.442444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.732575 (E_RNA) where: Base-Base interactions energy: -222.432 where: short stacking energy: -83.883 Base-Backbone interact. energy: -0.440 local terms energy: -101.860124 where: bonds (distance) C4'-P energy: -22.017 bonds (distance) P-C4' energy: -22.782 flat angles C4'-P-C4' energy: -20.355 flat angles P-C4'-P energy: -16.461 tors. eta vs tors. theta energy: -20.246 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 991 Temperature: 1.300000 Total energy: -274.186055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.186055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.443757 (E_RNA) where: Base-Base interactions energy: -183.692 where: short stacking energy: -77.634 Base-Backbone interact. energy: -1.718 local terms energy: -97.033099 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -17.898 flat angles C4'-P-C4' energy: -20.843 flat angles P-C4'-P energy: -16.741 tors. eta vs tors. theta energy: -14.906 Dist. restrs. and SS energy: 8.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 991 Temperature: 1.350000 Total energy: -309.448975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.448975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.529887 (E_RNA) where: Base-Base interactions energy: -220.911 where: short stacking energy: -90.392 Base-Backbone interact. energy: -0.391 local terms energy: -88.227781 where: bonds (distance) C4'-P energy: -14.353 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -17.316 flat angles P-C4'-P energy: -11.642 tors. eta vs tors. theta energy: -21.238 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 992 Temperature: 0.900000 Total energy: -424.970569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.970569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.060431 (E_RNA) where: Base-Base interactions energy: -291.310 where: short stacking energy: -127.629 Base-Backbone interact. energy: 1.692 local terms energy: -135.442399 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -29.164 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -31.882 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 992 Temperature: 0.950000 Total energy: -420.156229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.156229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.224334 (E_RNA) where: Base-Base interactions energy: -291.478 where: short stacking energy: -118.597 Base-Backbone interact. energy: -2.457 local terms energy: -126.289529 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -27.573 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -29.152 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 992 Temperature: 1.000000 Total energy: -381.822436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.822436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.844054 (E_RNA) where: Base-Base interactions energy: -270.442 where: short stacking energy: -114.709 Base-Backbone interact. energy: -1.648 local terms energy: -109.754747 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -17.021 flat angles C4'-P-C4' energy: -26.494 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -22.752 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 992 Temperature: 1.050000 Total energy: -373.712514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.712514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.088206 (E_RNA) where: Base-Base interactions energy: -261.302 where: short stacking energy: -112.277 Base-Backbone interact. energy: -1.753 local terms energy: -112.941968 where: bonds (distance) C4'-P energy: -26.849 bonds (distance) P-C4' energy: -19.921 flat angles C4'-P-C4' energy: -27.386 flat angles P-C4'-P energy: -13.393 tors. eta vs tors. theta energy: -25.393 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.908 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 992 Temperature: 1.100000 Total energy: -363.497079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.497079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.600710 (E_RNA) where: Base-Base interactions energy: -245.634 where: short stacking energy: -99.587 Base-Backbone interact. energy: -1.202 local terms energy: -116.765331 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -21.160 flat angles P-C4'-P energy: -15.396 tors. eta vs tors. theta energy: -28.187 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 992 Temperature: 1.150000 Total energy: -333.022167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.022167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.191217 (E_RNA) where: Base-Base interactions energy: -224.854 where: short stacking energy: -94.476 Base-Backbone interact. energy: -0.963 local terms energy: -107.373874 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -20.393 flat angles P-C4'-P energy: -17.885 tors. eta vs tors. theta energy: -19.420 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 992 Temperature: 1.200000 Total energy: -314.501649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.501649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.704543 (E_RNA) where: Base-Base interactions energy: -209.218 where: short stacking energy: -85.674 Base-Backbone interact. energy: -1.268 local terms energy: -105.497642 where: bonds (distance) C4'-P energy: -17.273 bonds (distance) P-C4' energy: -20.256 flat angles C4'-P-C4' energy: -21.914 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -24.158 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.279 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 992 Temperature: 1.250000 Total energy: -322.849120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.849120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.991587 (E_RNA) where: Base-Base interactions energy: -226.293 where: short stacking energy: -97.082 Base-Backbone interact. energy: -0.347 local terms energy: -96.351633 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -18.934 flat angles C4'-P-C4' energy: -18.172 flat angles P-C4'-P energy: -11.464 tors. eta vs tors. theta energy: -20.813 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 992 Temperature: 1.300000 Total energy: -268.680887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.680887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.977703 (E_RNA) where: Base-Base interactions energy: -178.642 where: short stacking energy: -78.463 Base-Backbone interact. energy: 0.554 local terms energy: -101.889760 where: bonds (distance) C4'-P energy: -22.486 bonds (distance) P-C4' energy: -17.529 flat angles C4'-P-C4' energy: -27.398 flat angles P-C4'-P energy: -17.339 tors. eta vs tors. theta energy: -17.138 Dist. restrs. and SS energy: 11.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 992 Temperature: 1.350000 Total energy: -301.536931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.536931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.943960 (E_RNA) where: Base-Base interactions energy: -208.586 where: short stacking energy: -74.932 Base-Backbone interact. energy: -0.086 local terms energy: -93.271874 where: bonds (distance) C4'-P energy: -18.156 bonds (distance) P-C4' energy: -20.903 flat angles C4'-P-C4' energy: -21.906 flat angles P-C4'-P energy: -17.274 tors. eta vs tors. theta energy: -15.033 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 993 Temperature: 0.900000 Total energy: -413.695205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.695205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.720254 (E_RNA) where: Base-Base interactions energy: -287.526 where: short stacking energy: -122.595 Base-Backbone interact. energy: -1.770 local terms energy: -124.424464 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -17.387 tors. eta vs tors. theta energy: -30.410 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 993 Temperature: 0.950000 Total energy: -416.364720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.364720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.448314 (E_RNA) where: Base-Base interactions energy: -294.680 where: short stacking energy: -127.720 Base-Backbone interact. energy: -1.324 local terms energy: -120.444115 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -19.197 flat angles C4'-P-C4' energy: -28.400 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -28.127 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 993 Temperature: 1.000000 Total energy: -382.254632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.254632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.436659 (E_RNA) where: Base-Base interactions energy: -269.889 where: short stacking energy: -108.898 Base-Backbone interact. energy: -1.483 local terms energy: -111.064578 where: bonds (distance) C4'-P energy: -23.786 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -24.364 flat angles P-C4'-P energy: -16.224 tors. eta vs tors. theta energy: -21.366 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 993 Temperature: 1.050000 Total energy: -355.863187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.863187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.958499 (E_RNA) where: Base-Base interactions energy: -248.663 where: short stacking energy: -96.124 Base-Backbone interact. energy: -1.316 local terms energy: -105.979718 where: bonds (distance) C4'-P energy: -20.556 bonds (distance) P-C4' energy: -22.273 flat angles C4'-P-C4' energy: -22.918 flat angles P-C4'-P energy: -15.866 tors. eta vs tors. theta energy: -24.366 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 993 Temperature: 1.100000 Total energy: -355.885810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.885810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.985570 (E_RNA) where: Base-Base interactions energy: -252.651 where: short stacking energy: -91.194 Base-Backbone interact. energy: -0.990 local terms energy: -102.924345 where: bonds (distance) C4'-P energy: -19.272 bonds (distance) P-C4' energy: -23.096 flat angles C4'-P-C4' energy: -26.297 flat angles P-C4'-P energy: -14.627 tors. eta vs tors. theta energy: -19.633 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.580 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 993 Temperature: 1.150000 Total energy: -327.342286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.342286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.616920 (E_RNA) where: Base-Base interactions energy: -226.732 where: short stacking energy: -90.469 Base-Backbone interact. energy: 0.084 local terms energy: -101.234690 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -17.499 flat angles P-C4'-P energy: -16.516 tors. eta vs tors. theta energy: -20.915 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 993 Temperature: 1.200000 Total energy: -306.264670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.264670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.340797 (E_RNA) where: Base-Base interactions energy: -219.643 where: short stacking energy: -90.400 Base-Backbone interact. energy: -0.274 local terms energy: -86.424211 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -17.684 flat angles C4'-P-C4' energy: -21.117 flat angles P-C4'-P energy: -14.549 tors. eta vs tors. theta energy: -12.033 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 993 Temperature: 1.250000 Total energy: -262.538663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.538663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.736214 (E_RNA) where: Base-Base interactions energy: -176.224 where: short stacking energy: -65.167 Base-Backbone interact. energy: 0.740 local terms energy: -95.252439 where: bonds (distance) C4'-P energy: -21.446 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -23.467 flat angles P-C4'-P energy: -12.543 tors. eta vs tors. theta energy: -11.630 Dist. restrs. and SS energy: 8.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 993 Temperature: 1.300000 Total energy: -303.900547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.900547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.249539 (E_RNA) where: Base-Base interactions energy: -215.057 where: short stacking energy: -81.147 Base-Backbone interact. energy: -0.549 local terms energy: -88.643893 where: bonds (distance) C4'-P energy: -17.041 bonds (distance) P-C4' energy: -19.114 flat angles C4'-P-C4' energy: -23.568 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -12.468 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 993 Temperature: 1.350000 Total energy: -296.714896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.714896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.070860 (E_RNA) where: Base-Base interactions energy: -215.332 where: short stacking energy: -86.595 Base-Backbone interact. energy: -1.473 local terms energy: -80.264929 where: bonds (distance) C4'-P energy: -12.513 bonds (distance) P-C4' energy: -18.029 flat angles C4'-P-C4' energy: -19.782 flat angles P-C4'-P energy: -14.344 tors. eta vs tors. theta energy: -15.597 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 994 Temperature: 0.900000 Total energy: -421.245576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.245576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.371850 (E_RNA) where: Base-Base interactions energy: -298.686 where: short stacking energy: -121.369 Base-Backbone interact. energy: -2.456 local terms energy: -120.229740 where: bonds (distance) C4'-P energy: -18.083 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -26.907 flat angles P-C4'-P energy: -17.822 tors. eta vs tors. theta energy: -31.563 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 994 Temperature: 0.950000 Total energy: -411.374372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.374372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.390792 (E_RNA) where: Base-Base interactions energy: -287.118 where: short stacking energy: -108.360 Base-Backbone interact. energy: -0.949 local terms energy: -123.323576 where: bonds (distance) C4'-P energy: -25.173 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -26.420 flat angles P-C4'-P energy: -19.033 tors. eta vs tors. theta energy: -26.850 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 994 Temperature: 1.000000 Total energy: -374.751651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.751651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.857918 (E_RNA) where: Base-Base interactions energy: -251.031 where: short stacking energy: -97.857 Base-Backbone interact. energy: -1.437 local terms energy: -122.390117 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -30.729 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -18.478 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 994 Temperature: 1.050000 Total energy: -357.773429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.773429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.042399 (E_RNA) where: Base-Base interactions energy: -237.510 where: short stacking energy: -98.509 Base-Backbone interact. energy: -0.076 local terms energy: -120.457306 where: bonds (distance) C4'-P energy: -26.461 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: -21.758 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 994 Temperature: 1.100000 Total energy: -343.785632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.785632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.936799 (E_RNA) where: Base-Base interactions energy: -232.578 where: short stacking energy: -90.783 Base-Backbone interact. energy: 0.889 local terms energy: -112.248057 where: bonds (distance) C4'-P energy: -17.073 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -27.716 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -20.248 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 994 Temperature: 1.150000 Total energy: -332.348466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.348466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.689998 (E_RNA) where: Base-Base interactions energy: -233.198 where: short stacking energy: -98.475 Base-Backbone interact. energy: 0.076 local terms energy: -101.935285 where: bonds (distance) C4'-P energy: -16.043 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -23.356 flat angles P-C4'-P energy: -15.204 tors. eta vs tors. theta energy: -21.138 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.367 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 994 Temperature: 1.200000 Total energy: -312.508302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.508302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.642097 (E_RNA) where: Base-Base interactions energy: -209.308 where: short stacking energy: -84.073 Base-Backbone interact. energy: 0.843 local terms energy: -104.177603 where: bonds (distance) C4'-P energy: -26.853 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -22.988 flat angles P-C4'-P energy: -18.444 tors. eta vs tors. theta energy: -9.392 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 994 Temperature: 1.250000 Total energy: -283.886341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.886341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.800766 (E_RNA) where: Base-Base interactions energy: -194.276 where: short stacking energy: -82.821 Base-Backbone interact. energy: -0.743 local terms energy: -95.216895 where: bonds (distance) C4'-P energy: -20.112 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -21.319 flat angles P-C4'-P energy: -13.810 tors. eta vs tors. theta energy: -14.831 Dist. restrs. and SS energy: 5.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 994 Temperature: 1.300000 Total energy: -285.761905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.761905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.262007 (E_RNA) where: Base-Base interactions energy: -201.998 where: short stacking energy: -75.429 Base-Backbone interact. energy: -0.507 local terms energy: -83.757378 where: bonds (distance) C4'-P energy: -18.457 bonds (distance) P-C4' energy: -16.119 flat angles C4'-P-C4' energy: -22.159 flat angles P-C4'-P energy: -14.793 tors. eta vs tors. theta energy: -12.229 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 994 Temperature: 1.350000 Total energy: -313.238497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.238497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.342836 (E_RNA) where: Base-Base interactions energy: -231.404 where: short stacking energy: -89.032 Base-Backbone interact. energy: -1.042 local terms energy: -80.896451 where: bonds (distance) C4'-P energy: -18.761 bonds (distance) P-C4' energy: -17.981 flat angles C4'-P-C4' energy: -16.291 flat angles P-C4'-P energy: -11.151 tors. eta vs tors. theta energy: -16.713 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 995 Temperature: 0.900000 Total energy: -425.969049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.969049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.049692 (E_RNA) where: Base-Base interactions energy: -298.455 where: short stacking energy: -123.456 Base-Backbone interact. energy: -1.782 local terms energy: -125.812532 where: bonds (distance) C4'-P energy: -21.950 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -29.584 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -31.615 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 995 Temperature: 0.950000 Total energy: -414.043452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.043452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.202525 (E_RNA) where: Base-Base interactions energy: -291.657 where: short stacking energy: -116.658 Base-Backbone interact. energy: 0.644 local terms energy: -123.189717 where: bonds (distance) C4'-P energy: -19.488 bonds (distance) P-C4' energy: -28.227 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -26.166 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 995 Temperature: 1.000000 Total energy: -385.456537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.456537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.543724 (E_RNA) where: Base-Base interactions energy: -260.542 where: short stacking energy: -111.414 Base-Backbone interact. energy: -1.605 local terms energy: -123.396701 where: bonds (distance) C4'-P energy: -29.281 bonds (distance) P-C4' energy: -21.169 flat angles C4'-P-C4' energy: -28.477 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -23.180 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 995 Temperature: 1.050000 Total energy: -383.880532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.880532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.966014 (E_RNA) where: Base-Base interactions energy: -265.523 where: short stacking energy: -106.150 Base-Backbone interact. energy: -0.174 local terms energy: -118.268138 where: bonds (distance) C4'-P energy: -19.331 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -22.167 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 995 Temperature: 1.100000 Total energy: -356.201069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.201069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.457911 (E_RNA) where: Base-Base interactions energy: -246.162 where: short stacking energy: -102.347 Base-Backbone interact. energy: -1.551 local terms energy: -110.012624 where: bonds (distance) C4'-P energy: -20.780 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -24.903 flat angles P-C4'-P energy: -14.387 tors. eta vs tors. theta energy: -23.311 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.268 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 995 Temperature: 1.150000 Total energy: -348.298271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.298271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.614307 (E_RNA) where: Base-Base interactions energy: -238.783 where: short stacking energy: -104.785 Base-Backbone interact. energy: -0.271 local terms energy: -111.710333 where: bonds (distance) C4'-P energy: -23.607 bonds (distance) P-C4' energy: -23.964 flat angles C4'-P-C4' energy: -24.611 flat angles P-C4'-P energy: -12.902 tors. eta vs tors. theta energy: -26.626 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.151 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 995 Temperature: 1.200000 Total energy: -308.368167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.368167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.488534 (E_RNA) where: Base-Base interactions energy: -216.346 where: short stacking energy: -84.892 Base-Backbone interact. energy: 0.227 local terms energy: -92.369289 where: bonds (distance) C4'-P energy: -20.716 bonds (distance) P-C4' energy: -17.534 flat angles C4'-P-C4' energy: -19.075 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -15.061 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 995 Temperature: 1.250000 Total energy: -318.851007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.851007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.527689 (E_RNA) where: Base-Base interactions energy: -224.795 where: short stacking energy: -84.601 Base-Backbone interact. energy: 0.137 local terms energy: -94.869060 where: bonds (distance) C4'-P energy: -18.662 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -16.866 flat angles P-C4'-P energy: -19.535 tors. eta vs tors. theta energy: -15.816 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 995 Temperature: 1.300000 Total energy: -260.105196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.105196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.914198 (E_RNA) where: Base-Base interactions energy: -193.014 where: short stacking energy: -77.724 Base-Backbone interact. energy: -1.580 local terms energy: -72.320464 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -18.824 flat angles C4'-P-C4' energy: -10.916 flat angles P-C4'-P energy: -9.930 tors. eta vs tors. theta energy: -8.525 Dist. restrs. and SS energy: 6.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 995 Temperature: 1.350000 Total energy: -308.049025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.049025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.301542 (E_RNA) where: Base-Base interactions energy: -212.179 where: short stacking energy: -82.322 Base-Backbone interact. energy: -1.417 local terms energy: -95.705148 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -19.448 flat angles P-C4'-P energy: -13.863 tors. eta vs tors. theta energy: -13.964 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 996 Temperature: 0.900000 Total energy: -419.330017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.330017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.364424 (E_RNA) where: Base-Base interactions energy: -295.502 where: short stacking energy: -114.729 Base-Backbone interact. energy: -2.030 local terms energy: -121.832641 where: bonds (distance) C4'-P energy: -25.947 bonds (distance) P-C4' energy: -27.225 flat angles C4'-P-C4' energy: -23.995 flat angles P-C4'-P energy: -15.024 tors. eta vs tors. theta energy: -29.642 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 996 Temperature: 0.950000 Total energy: -418.920821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.920821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.189118 (E_RNA) where: Base-Base interactions energy: -295.946 where: short stacking energy: -125.949 Base-Backbone interact. energy: -2.542 local terms energy: -120.701075 where: bonds (distance) C4'-P energy: -25.044 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -23.578 flat angles P-C4'-P energy: -16.400 tors. eta vs tors. theta energy: -31.294 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 996 Temperature: 1.000000 Total energy: -396.670191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.670191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.835206 (E_RNA) where: Base-Base interactions energy: -282.043 where: short stacking energy: -122.023 Base-Backbone interact. energy: -0.992 local terms energy: -113.799951 where: bonds (distance) C4'-P energy: -20.876 bonds (distance) P-C4' energy: -23.291 flat angles C4'-P-C4' energy: -22.971 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -28.377 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 996 Temperature: 1.050000 Total energy: -358.309928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.309928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.465615 (E_RNA) where: Base-Base interactions energy: -251.066 where: short stacking energy: -109.029 Base-Backbone interact. energy: -0.574 local terms energy: -106.825665 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -29.479 flat angles C4'-P-C4' energy: -20.570 flat angles P-C4'-P energy: -13.739 tors. eta vs tors. theta energy: -19.528 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 996 Temperature: 1.100000 Total energy: -362.637233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.637233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.936368 (E_RNA) where: Base-Base interactions energy: -250.224 where: short stacking energy: -111.051 Base-Backbone interact. energy: -0.010 local terms energy: -115.696064 where: bonds (distance) C4'-P energy: -17.824 bonds (distance) P-C4' energy: -27.756 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -22.143 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.995 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 996 Temperature: 1.150000 Total energy: -356.776821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.776821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.921271 (E_RNA) where: Base-Base interactions energy: -253.705 where: short stacking energy: -94.662 Base-Backbone interact. energy: -1.455 local terms energy: -101.760513 where: bonds (distance) C4'-P energy: -14.921 bonds (distance) P-C4' energy: -25.453 flat angles C4'-P-C4' energy: -28.017 flat angles P-C4'-P energy: -10.007 tors. eta vs tors. theta energy: -23.362 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 996 Temperature: 1.200000 Total energy: -335.801518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.801518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.856248 (E_RNA) where: Base-Base interactions energy: -243.615 where: short stacking energy: -92.289 Base-Backbone interact. energy: -0.613 local terms energy: -91.628843 where: bonds (distance) C4'-P energy: -10.737 bonds (distance) P-C4' energy: -23.776 flat angles C4'-P-C4' energy: -25.814 flat angles P-C4'-P energy: -15.756 tors. eta vs tors. theta energy: -15.545 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 996 Temperature: 1.250000 Total energy: -308.331161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.331161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.465094 (E_RNA) where: Base-Base interactions energy: -221.151 where: short stacking energy: -87.598 Base-Backbone interact. energy: -0.772 local terms energy: -86.542216 where: bonds (distance) C4'-P energy: -13.910 bonds (distance) P-C4' energy: -20.073 flat angles C4'-P-C4' energy: -25.011 flat angles P-C4'-P energy: -12.454 tors. eta vs tors. theta energy: -15.095 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 996 Temperature: 1.300000 Total energy: -282.842385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.842385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.176480 (E_RNA) where: Base-Base interactions energy: -196.905 where: short stacking energy: -70.396 Base-Backbone interact. energy: 2.159 local terms energy: -88.429953 where: bonds (distance) C4'-P energy: -21.840 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -15.399 flat angles P-C4'-P energy: -13.284 tors. eta vs tors. theta energy: -11.464 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 996 Temperature: 1.350000 Total energy: -281.759741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.759741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.786187 (E_RNA) where: Base-Base interactions energy: -194.799 where: short stacking energy: -82.120 Base-Backbone interact. energy: 1.552 local terms energy: -94.573351 where: bonds (distance) C4'-P energy: -24.038 bonds (distance) P-C4' energy: -17.449 flat angles C4'-P-C4' energy: -14.589 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: -21.987 Dist. restrs. and SS energy: 6.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 997 Temperature: 0.900000 Total energy: -428.876762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.876762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.018312 (E_RNA) where: Base-Base interactions energy: -300.475 where: short stacking energy: -127.834 Base-Backbone interact. energy: 0.819 local terms energy: -129.362363 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -29.808 flat angles C4'-P-C4' energy: -25.045 flat angles P-C4'-P energy: -14.004 tors. eta vs tors. theta energy: -33.928 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 997 Temperature: 0.950000 Total energy: -413.000484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.000484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.275507 (E_RNA) where: Base-Base interactions energy: -289.236 where: short stacking energy: -129.061 Base-Backbone interact. energy: -1.661 local terms energy: -122.378826 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -27.431 flat angles P-C4'-P energy: -16.576 tors. eta vs tors. theta energy: -29.365 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 997 Temperature: 1.000000 Total energy: -388.195963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.195963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.450730 (E_RNA) where: Base-Base interactions energy: -270.090 where: short stacking energy: -115.071 Base-Backbone interact. energy: -1.983 local terms energy: -116.377434 where: bonds (distance) C4'-P energy: -20.167 bonds (distance) P-C4' energy: -24.123 flat angles C4'-P-C4' energy: -26.587 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -26.063 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 997 Temperature: 1.050000 Total energy: -355.288706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.288706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.294887 (E_RNA) where: Base-Base interactions energy: -247.194 where: short stacking energy: -103.896 Base-Backbone interact. energy: 1.160 local terms energy: -109.809698 where: bonds (distance) C4'-P energy: -18.090 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -24.924 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -18.463 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.549 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 997 Temperature: 1.100000 Total energy: -356.066595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.066595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.108755 (E_RNA) where: Base-Base interactions energy: -243.071 where: short stacking energy: -100.188 Base-Backbone interact. energy: -1.243 local terms energy: -111.794513 where: bonds (distance) C4'-P energy: -19.750 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -23.967 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -22.934 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 997 Temperature: 1.150000 Total energy: -348.865321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.865321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.169762 (E_RNA) where: Base-Base interactions energy: -221.818 where: short stacking energy: -92.316 Base-Backbone interact. energy: -0.507 local terms energy: -126.844808 where: bonds (distance) C4'-P energy: -26.526 bonds (distance) P-C4' energy: -29.789 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -15.876 tors. eta vs tors. theta energy: -24.915 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 997 Temperature: 1.200000 Total energy: -328.861001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.861001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.099873 (E_RNA) where: Base-Base interactions energy: -229.149 where: short stacking energy: -88.828 Base-Backbone interact. energy: -0.979 local terms energy: -98.971596 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -19.443 flat angles C4'-P-C4' energy: -20.939 flat angles P-C4'-P energy: -14.395 tors. eta vs tors. theta energy: -20.783 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 997 Temperature: 1.250000 Total energy: -292.732936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.732936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.112878 (E_RNA) where: Base-Base interactions energy: -205.749 where: short stacking energy: -76.066 Base-Backbone interact. energy: -1.808 local terms energy: -87.311038 where: bonds (distance) C4'-P energy: -19.136 bonds (distance) P-C4' energy: -23.221 flat angles C4'-P-C4' energy: -20.790 flat angles P-C4'-P energy: -14.888 tors. eta vs tors. theta energy: -9.276 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.755 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 997 Temperature: 1.300000 Total energy: -299.994737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.994737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.281599 (E_RNA) where: Base-Base interactions energy: -213.475 where: short stacking energy: -82.053 Base-Backbone interact. energy: -0.789 local terms energy: -86.017193 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -19.205 flat angles C4'-P-C4' energy: -16.337 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -12.431 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 997 Temperature: 1.350000 Total energy: -269.221436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.221436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.975283 (E_RNA) where: Base-Base interactions energy: -188.817 where: short stacking energy: -70.741 Base-Backbone interact. energy: -1.034 local terms energy: -87.124892 where: bonds (distance) C4'-P energy: -21.346 bonds (distance) P-C4' energy: -18.139 flat angles C4'-P-C4' energy: -17.441 flat angles P-C4'-P energy: -16.790 tors. eta vs tors. theta energy: -13.410 Dist. restrs. and SS energy: 7.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 998 Temperature: 0.900000 Total energy: -420.706957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.706957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.763343 (E_RNA) where: Base-Base interactions energy: -292.431 where: short stacking energy: -127.508 Base-Backbone interact. energy: -1.004 local terms energy: -127.329175 where: bonds (distance) C4'-P energy: -22.779 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -27.173 flat angles P-C4'-P energy: -18.641 tors. eta vs tors. theta energy: -30.357 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 998 Temperature: 0.950000 Total energy: -422.992588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.992588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.133783 (E_RNA) where: Base-Base interactions energy: -300.373 where: short stacking energy: -129.935 Base-Backbone interact. energy: -1.272 local terms energy: -121.488871 where: bonds (distance) C4'-P energy: -23.633 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -26.949 flat angles P-C4'-P energy: -11.105 tors. eta vs tors. theta energy: -32.811 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 998 Temperature: 1.000000 Total energy: -397.013216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.013216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.086204 (E_RNA) where: Base-Base interactions energy: -275.611 where: short stacking energy: -113.738 Base-Backbone interact. energy: -1.396 local terms energy: -120.079589 where: bonds (distance) C4'-P energy: -29.668 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -23.286 flat angles P-C4'-P energy: -17.449 tors. eta vs tors. theta energy: -26.396 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 998 Temperature: 1.050000 Total energy: -333.016782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.016782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.019813 (E_RNA) where: Base-Base interactions energy: -224.039 where: short stacking energy: -90.418 Base-Backbone interact. energy: -0.771 local terms energy: -108.209810 where: bonds (distance) C4'-P energy: -17.264 bonds (distance) P-C4' energy: -30.157 flat angles C4'-P-C4' energy: -24.928 flat angles P-C4'-P energy: -16.283 tors. eta vs tors. theta energy: -19.577 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 998 Temperature: 1.100000 Total energy: -347.085978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.085978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.201589 (E_RNA) where: Base-Base interactions energy: -236.854 where: short stacking energy: -95.274 Base-Backbone interact. energy: 0.208 local terms energy: -110.555759 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -22.587 flat angles C4'-P-C4' energy: -26.959 flat angles P-C4'-P energy: -11.991 tors. eta vs tors. theta energy: -23.210 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 998 Temperature: 1.150000 Total energy: -361.023910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.023910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.046907 (E_RNA) where: Base-Base interactions energy: -240.884 where: short stacking energy: -94.506 Base-Backbone interact. energy: -0.936 local terms energy: -119.227409 where: bonds (distance) C4'-P energy: -27.226 bonds (distance) P-C4' energy: -27.323 flat angles C4'-P-C4' energy: -27.965 flat angles P-C4'-P energy: -17.601 tors. eta vs tors. theta energy: -19.112 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 998 Temperature: 1.200000 Total energy: -339.082713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.082713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.220479 (E_RNA) where: Base-Base interactions energy: -233.012 where: short stacking energy: -91.627 Base-Backbone interact. energy: -0.362 local terms energy: -105.846773 where: bonds (distance) C4'-P energy: -24.170 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -24.424 flat angles P-C4'-P energy: -14.557 tors. eta vs tors. theta energy: -20.075 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 998 Temperature: 1.250000 Total energy: -301.371492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.371492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.613183 (E_RNA) where: Base-Base interactions energy: -207.747 where: short stacking energy: -80.625 Base-Backbone interact. energy: -3.122 local terms energy: -90.744455 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -17.963 flat angles P-C4'-P energy: -13.729 tors. eta vs tors. theta energy: -12.152 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 998 Temperature: 1.300000 Total energy: -274.273681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.273681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.019926 (E_RNA) where: Base-Base interactions energy: -192.956 where: short stacking energy: -79.681 Base-Backbone interact. energy: -0.545 local terms energy: -86.518931 where: bonds (distance) C4'-P energy: -21.512 bonds (distance) P-C4' energy: -17.745 flat angles C4'-P-C4' energy: -20.372 flat angles P-C4'-P energy: -10.268 tors. eta vs tors. theta energy: -16.623 Dist. restrs. and SS energy: 5.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 998 Temperature: 1.350000 Total energy: -304.160183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.160183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.654666 (E_RNA) where: Base-Base interactions energy: -207.064 where: short stacking energy: -81.818 Base-Backbone interact. energy: -0.252 local terms energy: -97.338993 where: bonds (distance) C4'-P energy: -24.932 bonds (distance) P-C4' energy: -21.102 flat angles C4'-P-C4' energy: -22.369 flat angles P-C4'-P energy: -16.249 tors. eta vs tors. theta energy: -12.687 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 999 Temperature: 0.900000 Total energy: -431.764124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.764124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.780543 (E_RNA) where: Base-Base interactions energy: -301.552 where: short stacking energy: -127.863 Base-Backbone interact. energy: -1.393 local terms energy: -128.834937 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -26.976 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -31.304 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 999 Temperature: 0.950000 Total energy: -404.397354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.397354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.516721 (E_RNA) where: Base-Base interactions energy: -282.926 where: short stacking energy: -123.739 Base-Backbone interact. energy: -1.118 local terms energy: -120.472425 where: bonds (distance) C4'-P energy: -23.848 bonds (distance) P-C4' energy: -21.727 flat angles C4'-P-C4' energy: -26.613 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -26.790 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 999 Temperature: 1.000000 Total energy: -407.424217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.424217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.521525 (E_RNA) where: Base-Base interactions energy: -284.260 where: short stacking energy: -120.144 Base-Backbone interact. energy: -1.400 local terms energy: -121.861873 where: bonds (distance) C4'-P energy: -22.204 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -28.816 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 999 Temperature: 1.050000 Total energy: -343.873895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.873895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.942183 (E_RNA) where: Base-Base interactions energy: -233.122 where: short stacking energy: -100.724 Base-Backbone interact. energy: 0.046 local terms energy: -110.989804 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -23.203 flat angles P-C4'-P energy: -16.515 tors. eta vs tors. theta energy: -16.400 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 999 Temperature: 1.100000 Total energy: -356.479813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.479813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.958977 (E_RNA) where: Base-Base interactions energy: -237.231 where: short stacking energy: -99.457 Base-Backbone interact. energy: -0.357 local terms energy: -119.371681 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -23.294 flat angles C4'-P-C4' energy: -27.298 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -20.242 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 999 Temperature: 1.150000 Total energy: -327.345807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.345807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.736909 (E_RNA) where: Base-Base interactions energy: -232.676 where: short stacking energy: -96.956 Base-Backbone interact. energy: -1.645 local terms energy: -93.415650 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -23.159 flat angles P-C4'-P energy: -4.424 tors. eta vs tors. theta energy: -19.534 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 999 Temperature: 1.200000 Total energy: -345.753836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.753836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.838740 (E_RNA) where: Base-Base interactions energy: -227.811 where: short stacking energy: -91.570 Base-Backbone interact. energy: -1.194 local terms energy: -116.838292 where: bonds (distance) C4'-P energy: -27.843 bonds (distance) P-C4' energy: -23.062 flat angles C4'-P-C4' energy: -23.533 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -22.469 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 999 Temperature: 1.250000 Total energy: -271.679886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.679886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.400465 (E_RNA) where: Base-Base interactions energy: -188.510 where: short stacking energy: -87.527 Base-Backbone interact. energy: -0.573 local terms energy: -91.712678 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -24.358 flat angles C4'-P-C4' energy: -16.886 flat angles P-C4'-P energy: -15.278 tors. eta vs tors. theta energy: -11.862 Dist. restrs. and SS energy: 7.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.395 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 999 Temperature: 1.300000 Total energy: -272.958900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.958900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.202322 (E_RNA) where: Base-Base interactions energy: -195.036 where: short stacking energy: -72.145 Base-Backbone interact. energy: -0.964 local terms energy: -77.202972 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -17.686 flat angles C4'-P-C4' energy: -16.051 flat angles P-C4'-P energy: -8.093 tors. eta vs tors. theta energy: -9.925 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 999 Temperature: 1.350000 Total energy: -312.617036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.617036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.090626 (E_RNA) where: Base-Base interactions energy: -209.188 where: short stacking energy: -77.835 Base-Backbone interact. energy: -0.489 local terms energy: -103.413398 where: bonds (distance) C4'-P energy: -19.474 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -25.662 flat angles P-C4'-P energy: -13.553 tors. eta vs tors. theta energy: -15.262 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 1000 Temperature: 0.900000 Total energy: -405.542305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.542305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.635821 (E_RNA) where: Base-Base interactions energy: -285.386 where: short stacking energy: -130.494 Base-Backbone interact. energy: -0.897 local terms energy: -119.353430 where: bonds (distance) C4'-P energy: -19.977 bonds (distance) P-C4' energy: -23.249 flat angles C4'-P-C4' energy: -27.281 flat angles P-C4'-P energy: -16.682 tors. eta vs tors. theta energy: -32.164 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 1000 Temperature: 0.950000 Total energy: -422.090746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.090746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.214970 (E_RNA) where: Base-Base interactions energy: -285.664 where: short stacking energy: -123.430 Base-Backbone interact. energy: -3.785 local terms energy: -132.766634 where: bonds (distance) C4'-P energy: -20.851 bonds (distance) P-C4' energy: -30.382 flat angles C4'-P-C4' energy: -24.868 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -33.691 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 1000 Temperature: 1.000000 Total energy: -406.342282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.342282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.662585 (E_RNA) where: Base-Base interactions energy: -289.535 where: short stacking energy: -116.042 Base-Backbone interact. energy: -1.645 local terms energy: -115.482754 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -27.895 flat angles P-C4'-P energy: -16.699 tors. eta vs tors. theta energy: -27.056 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 1000 Temperature: 1.050000 Total energy: -352.838398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.838398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.917948 (E_RNA) where: Base-Base interactions energy: -239.742 where: short stacking energy: -96.527 Base-Backbone interact. energy: -0.617 local terms energy: -112.634926 where: bonds (distance) C4'-P energy: -25.367 bonds (distance) P-C4' energy: -24.277 flat angles C4'-P-C4' energy: -23.614 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -20.111 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1000 Temperature: 1.100000 Total energy: -347.439445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.439445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.644935 (E_RNA) where: Base-Base interactions energy: -241.620 where: short stacking energy: -94.017 Base-Backbone interact. energy: -0.388 local terms energy: -105.637745 where: bonds (distance) C4'-P energy: -25.797 bonds (distance) P-C4' energy: -24.300 flat angles C4'-P-C4' energy: -18.735 flat angles P-C4'-P energy: -16.354 tors. eta vs tors. theta energy: -20.452 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 1000 Temperature: 1.150000 Total energy: -332.452255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.452255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.536805 (E_RNA) where: Base-Base interactions energy: -228.860 where: short stacking energy: -90.574 Base-Backbone interact. energy: -0.701 local terms energy: -102.975002 where: bonds (distance) C4'-P energy: -18.356 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -27.660 flat angles P-C4'-P energy: -15.528 tors. eta vs tors. theta energy: -18.002 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 1000 Temperature: 1.200000 Total energy: -327.215486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.215486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.532778 (E_RNA) where: Base-Base interactions energy: -229.909 where: short stacking energy: -87.446 Base-Backbone interact. energy: 1.276 local terms energy: -98.899116 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -21.720 flat angles C4'-P-C4' energy: -21.410 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -15.464 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 1000 Temperature: 1.250000 Total energy: -292.461432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.461432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.711141 (E_RNA) where: Base-Base interactions energy: -204.635 where: short stacking energy: -85.005 Base-Backbone interact. energy: -0.371 local terms energy: -93.748661 where: bonds (distance) C4'-P energy: -27.367 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -18.198 flat angles P-C4'-P energy: -13.446 tors. eta vs tors. theta energy: -14.358 Dist. restrs. and SS energy: 6.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 1000 Temperature: 1.300000 Total energy: -299.739301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.739301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.808417 (E_RNA) where: Base-Base interactions energy: -213.165 where: short stacking energy: -83.503 Base-Backbone interact. energy: -0.841 local terms energy: -85.802700 where: bonds (distance) C4'-P energy: -14.809 bonds (distance) P-C4' energy: -22.349 flat angles C4'-P-C4' energy: -20.333 flat angles P-C4'-P energy: -12.184 tors. eta vs tors. theta energy: -16.128 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1000 Temperature: 1.350000 Total energy: -309.437416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.437416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.825024 (E_RNA) where: Base-Base interactions energy: -214.541 where: short stacking energy: -78.639 Base-Backbone interact. energy: -0.677 local terms energy: -94.606978 where: bonds (distance) C4'-P energy: -16.170 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -25.395 flat angles P-C4'-P energy: -11.992 tors. eta vs tors. theta energy: -14.916 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 1001 Temperature: 0.900000 Total energy: -408.341644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.341644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.421897 (E_RNA) where: Base-Base interactions energy: -282.673 where: short stacking energy: -125.077 Base-Backbone interact. energy: -1.494 local terms energy: -124.255853 where: bonds (distance) C4'-P energy: -20.025 bonds (distance) P-C4' energy: -23.006 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -30.289 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1001 Temperature: 0.950000 Total energy: -411.278984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.278984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.529274 (E_RNA) where: Base-Base interactions energy: -290.380 where: short stacking energy: -119.748 Base-Backbone interact. energy: -1.983 local terms energy: -119.166011 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -23.439 flat angles C4'-P-C4' energy: -26.314 flat angles P-C4'-P energy: -19.067 tors. eta vs tors. theta energy: -26.520 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 1001 Temperature: 1.000000 Total energy: -431.439616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.439616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.481430 (E_RNA) where: Base-Base interactions energy: -306.135 where: short stacking energy: -128.213 Base-Backbone interact. energy: -2.155 local terms energy: -123.191320 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -25.197 flat angles P-C4'-P energy: -14.149 tors. eta vs tors. theta energy: -32.754 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 1001 Temperature: 1.050000 Total energy: -356.281817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.281817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.302018 (E_RNA) where: Base-Base interactions energy: -250.823 where: short stacking energy: -106.437 Base-Backbone interact. energy: -0.244 local terms energy: -105.235041 where: bonds (distance) C4'-P energy: -21.831 bonds (distance) P-C4' energy: -22.346 flat angles C4'-P-C4' energy: -26.969 flat angles P-C4'-P energy: -14.822 tors. eta vs tors. theta energy: -19.268 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 1001 Temperature: 1.100000 Total energy: -361.708626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.708626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.768241 (E_RNA) where: Base-Base interactions energy: -256.624 where: short stacking energy: -109.545 Base-Backbone interact. energy: -0.592 local terms energy: -104.552048 where: bonds (distance) C4'-P energy: -15.912 bonds (distance) P-C4' energy: -21.054 flat angles C4'-P-C4' energy: -21.935 flat angles P-C4'-P energy: -16.119 tors. eta vs tors. theta energy: -29.532 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 1001 Temperature: 1.150000 Total energy: -352.228663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.228663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.673001 (E_RNA) where: Base-Base interactions energy: -245.809 where: short stacking energy: -102.152 Base-Backbone interact. energy: 0.843 local terms energy: -107.706429 where: bonds (distance) C4'-P energy: -17.703 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -22.143 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -22.436 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 1001 Temperature: 1.200000 Total energy: -350.869415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.869415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.925350 (E_RNA) where: Base-Base interactions energy: -247.562 where: short stacking energy: -101.977 Base-Backbone interact. energy: -1.036 local terms energy: -102.327640 where: bonds (distance) C4'-P energy: -18.137 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -25.645 flat angles P-C4'-P energy: -15.059 tors. eta vs tors. theta energy: -16.414 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 1001 Temperature: 1.250000 Total energy: -323.751952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.751952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.763244 (E_RNA) where: Base-Base interactions energy: -228.082 where: short stacking energy: -82.704 Base-Backbone interact. energy: -1.003 local terms energy: -94.677656 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -21.785 flat angles C4'-P-C4' energy: -22.553 flat angles P-C4'-P energy: -12.059 tors. eta vs tors. theta energy: -16.393 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 1001 Temperature: 1.300000 Total energy: -289.391338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.391338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.854018 (E_RNA) where: Base-Base interactions energy: -205.326 where: short stacking energy: -77.901 Base-Backbone interact. energy: -0.603 local terms energy: -89.925370 where: bonds (distance) C4'-P energy: -18.305 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -24.829 flat angles P-C4'-P energy: -6.223 tors. eta vs tors. theta energy: -16.387 Dist. restrs. and SS energy: 6.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1001 Temperature: 1.350000 Total energy: -300.856797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.856797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.673092 (E_RNA) where: Base-Base interactions energy: -204.877 where: short stacking energy: -84.417 Base-Backbone interact. energy: -0.271 local terms energy: -96.525004 where: bonds (distance) C4'-P energy: -22.366 bonds (distance) P-C4' energy: -22.516 flat angles C4'-P-C4' energy: -21.878 flat angles P-C4'-P energy: -16.089 tors. eta vs tors. theta energy: -13.675 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 7 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 2878196 moves confirmed later: 3193022 all moves confirmed: 6071218 percent of confirmed moves: 6.071218 current total energy: -382.173576 recalc. total energy: -382.173576 replica 2 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 2867057 moves confirmed later: 3193838 all moves confirmed: 6060895 percent of confirmed moves: 6.060895 current total energy: -378.159083 recalc. total energy: -378.159083 replica 5 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 3363035 moves confirmed later: 3781057 all moves confirmed: 7144092 percent of confirmed moves: 7.144092 current total energy: -323.635082 recalc. total energy: -323.635082 replica 6 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 2926084 moves confirmed later: 3243476 all moves confirmed: 6169560 percent of confirmed moves: 6.169560 current total energy: -396.605031 recalc. total energy: -396.605031 replica 3 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 3187951 moves confirmed later: 3596021 all moves confirmed: 6783972 percent of confirmed moves: 6.783972 current total energy: -351.563855 recalc. total energy: -351.563855 replica 9 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 3172853 moves confirmed later: 3551817 all moves confirmed: 6724670 percent of confirmed moves: 6.724670 current total energy: -290.966067 recalc. total energy: -290.966067 replica 1 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 2901884 moves confirmed later: 3247512 all moves confirmed: 6149396 percent of confirmed moves: 6.149396 current total energy: -281.533878 recalc. total energy: -281.533878 replica 8 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 3091876 moves confirmed later: 3480670 all moves confirmed: 6572546 percent of confirmed moves: 6.572546 current total energy: -302.335367 recalc. total energy: -302.335367 replica 10 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 3271497 moves confirmed later: 3696989 all moves confirmed: 6968486 percent of confirmed moves: 6.968486 current total energy: -293.094918 recalc. total energy: -293.094918 replica 4 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 3603390 moves confirmed later: 4078984 all moves confirmed: 7682374 percent of confirmed moves: 7.682374 current total energy: -237.289502 recalc. total energy: -237.289502 out arg RESULTS//1/A_C_restrained-2da3c91e_01 Time of doing 1000000 iterations: 4282.193 seconds